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NASA NTRSDate not supplied

Multiscale Modeling of Thermoplastics Using Atomistic-informed Micromechanics

A multiscale model was developed for predicting the thermoelastic behavior of semi-crystalline thermoplastic materials for composite aerospace applications. At the highest scale containing the semi-crystalline spherulite in an amorphous matrix, the generalized method of cells, or high fidelity method of cells, was used to perform the homogenization calculations to obtain the effective properties. Models were developed assuming a cubic, or spherical shape, for the spherulite to understand if the morphology of the spherulite affects the effective thermoelastic properties. The generalized method of cells was used to model at the repeating unit cells at the subscales of the microstructure including the lamellae stacks and granular crystal blocks. The scales are integrated using the multiscale micromechanics method in the NASA Multiscale Analysis Tool. Data from molecular dynamics simulations were used as inputs for the amorphous and crystalline constituents. Convergence studies were performed to determine the best level of discretization for the repeating unit cell at the highest scale. Effective Young’s modulus, shear modulus, Poisson’s ratio, coefficient of thermal expansion, and thermal conductivity were predicted for polyether ether ketone and polyether ketone ketone, and very good agreement between the model utilizing the cubic spherulite and the experimental data, where available, was observed for polyether ketone ketone. Normalization of the data for the bulk polyether ketone ketone, against amorphous data, improved the predictions as compared to experimental data. Overall, the high fidelity method of cells predicted a stiffer response then the generalized method of cells as the crystallinity was increased. The shape of the spherulite had a minimal effect on the predicted bulk properties of the polymers.

thermoplastics↗
NASA NTRS1992

Interstellar cloud shapes - A minimum-hypothesis account involving a purely gravitational effect

The effect produced by the anisotropic gravitational field on the shape of a nonspherical, self-gravitating interstellar cloud is examined. The projected axial ratios observed for molecular clouds can be accounted for if clouds are not generally in a state of strict dynamical equilibrium. For clouds having spectral line widths dominated by supersonic turbulent motions, this purely gravitational effect predicts a mean true axial ratio q about 0.3 for both oblate and prolate cloud geometries. Clouds having p less than about 0.3 are likely to be prolate and quite elongated. The observational data on molecular cloud cores, which have essentially thermal line widths, can be fitted equally well to either oblate or prolate spheroids having q between 0.1 and 0.4 with q about 0.2 providing the best match: highly elongated cores are again more likely to be prolate. While other processes certainly operate throughout the Galaxy to influence cloud shape, it appears plausible that at least some clouds may be shaped principally by their anisotropic gravitational field.

Fleck, Robert C., Jr.↗
NASA NTRS2013

Rovibrational Spectroscopic Constants and Fundamental Vibrational Frequencies for Isotopologues of Cyclic and Bent Singlet HC2N isomers

Through established, highly-accurate ab initio quartic force fields (QFFs), a complete set of fundamental vibrational frequencies, rotational constants, and rovibrational coupling and centrifugal distortion constants have been determined for both the cyclic 1(sup 1) 1A' and bent 2(sup 1)A' DCCN, H(C13)CCN, HC(C-13)N, and HCC(N-15) isotopologues of HCCN. Spectroscopic constants are computed for all isotopologues using second-order vibrational perturbation theory (VPT2), and the fundamental vibrational frequencies are computed with VPT2 and vibrational configuration interaction (VCI) theory. Agreement between VPT2 and VCI results is quite good with the fundamental vibrational frequencies of the bent isomer isotopologues in accord to within a 0.1 to 3.2 / cm range. Similar accuracies are present for the cyclic isomer isotopologues. The data generated here serve as a reference for astronomical observations of these closed-shell, highly-dipolar molecules using new, high-resolution telescopes and as reference for laboratory studies where isotopic labeling may lead to elucidation of the formation mechanism for the known interstellar molecule: X 3A0 HCCN.

molecular data↗
NASA NTRS1978

Sputtering of uranium

Results are presented for an experimental study of the sputtering of U-235 atoms from foil targets by hydrogen, helium, and argon ions, which was performed by observing tracks produced in mica by fission fragments following thermal-neutron-induced fission. The technique used allowed measurements of uranium sputtering yields of less than 0.0001 atom/ion as well as yields involving the removal of less than 0.01 monolayer of the uranium target surface. The results reported include measurements of the sputtering yields for 40-120-keV protons, 40-120-keV He-4(+) ions, and 40- and 80-keV Ar-40(+) ions, the mass distribution of chunks emitted during sputtering by the protons and 80-keV Ar-40(+) ions, the total chunk yield during He-4(+) sputtering, and some limited data on molecular sputtering by H2(+) and H3(+). The angular distribution of the sputtered uranium is discussed, and the yields obtained are compared with the predictions of collision cascade theory.

Gregg, R.↗
NASA NTRS1979

Line-by-line transport calculations for Jupiter entry probes

Line-by-line calculations of the radiative transport for a condition near peak heating for entry of the Galileo probe into the Jovian atmosphere are described. The discussion includes a thorough specification of the atomic and molecular input data used in the calculations that could be useful to others working in the field. The results show that the use of spectrally averaged cross sections for diatomic absorbers such as CO and C2 in the boundary layer can lead to an underestimation (by as much as 29%) of the spectral flux at the stagnation point. On the other hand, for the turbulent region near the cone frustum on the probe, the flow tends to be optically thin, and the spectrally averaged results commonly used in coupled radiative transport-flow field calculations are in good agreement with the present line-by-line results. It is recommended that these results be taken into account in sizing the final thickness of the Galileo's heat shield.

Arnold, J. O.↗
NASA NTRS1980

High-resolution Martian atmosphere modeling

A multilayer radiative transfer, high-spectral-resolution infrared model of the lower atmosphere of Mars has been constructed to assess the effect of scattering on line profiles. The model takes into accout aerosol scattering and absorption and includes a line-by-line treatment of scattering and absorption by CO2 and H2O. The aerosol complex indices of refraction used were those measured on montmorillonite and basalt chosen on the basis of Mars ir data from the NASA Lear Airborne Observatory. The particle sizes and distribution were estimated using Viking data. The molecular line treatment employs the AFGL line parameters and Voigt profiles. The modeling results indicate that the line profiles are only slightly affected by normal aerosol scattering and absorption, but the effect could be appreciable for heavy loading. The technique described permits a quantitative approach to assessing and correcting for the effect of aerosols on lineshapes in planetary atmospheres.

Egan, W. G.↗
NASA NTRS1981

The energetics of molecular clouds. III - The S235 molecular cloud

The molecular cloud associated with the S235 H II region has been studied by means of molecular lines and near-infrared observations. The cloud consists of two components, one of which partly surrounds the S235 H II region. The other component contains a dense, hot region of active star formation, marked by self-reversed CO profiles, compact H II regions, masers, and infrared sources. From the molecular line data, the size and mass of the two components are estimated to be 6-8 pc and 3000-4000 solar masses. More detailed studies near the region of active star formation yield estimates of density (approximately 200,000-500,000/cu cm) and the abundances of H2CO, HCO(+), HCN, and (C-13)O. Analysis of the energetics suggests that the cloud is heated by the exciting star of S235 and by the exciting stars of the compact H II regions. Assuming that the gas is heated by collisions with warm dust grains, the far-infrared luminosity has been predicted. The observations of far-infrared emission are in reasonable agreement with predictions.

Evans, N. J., II↗
NASA NTRS1986

Concentration independent absolute intensity determinations A new method

Attention is given to the means for obtaining, independently of any data on molecular concentration, the absolute intensity determinations on the basis of relative line intensity measurements conducted across the vibration-rotation band of a diatomic molecule. This approach is important for the vibrational fundamental bands of diatomic molecules, which cannot be studied by the lifetime method; its application will be especially significant in the case of diatomic radical species whose concentrations can only be indirectly inferred.

Chackerian, C., Jr.↗
NASA NTRS1985

Radiative processes

Solar radiation and the processes that control its deposition in the Earth atmosphere are considered. The published data obtained since 1978 define a reference solar spectral irradiance for use in atmospheric chemical and dynamical studies, while long term satellite measurements are now providing information on variations in the output of the Sun over a range of time scales. As concerns absorption of solar radiation in the atmosphere, new cross section data for molecular oxygen and ozone are now available. Line-by-line calculations used to predict infrared flux divergences, both as regards assumptions made in radiative transfer calculations and in the spectroscopic parameters used as inputs are examined. Also examined are the influence of radiative processes on planetary scale wave activity, photochemical acceleration of radiative damping, and the breakdown of local thermodynamic equilibrium at mesospheric altitudes.

Frederick, J. E.↗
NASA NTRS1987

Atlas of Absorption Lines from 0 to 17900 Cm (sup)-1

Plots of logarithm (base 10) of absorption line strength versus wavenumber from 0 to 17900/cm(sup)-1 are shown for the 28 atmospheric gases (H2O, CO2, O3, N2O, CO, CH4, O2, NO, SO2, NO2, NH3, HNO3, OH, HF, HCl, HBr, HI, ClO, OCS, H2CO, HOCl, N2, HCN, CH3Cl, H2O2, C2H2, C2H6, PH3), which appear in the 1986 Air Force Geophysics Laboratory high-resolution transmission molecular absorption data base (HITRAN) compilation, and for O(P-3), O-18 isotopic ozone, and HO2 from the 1984 JPL compilation in the 0- to 200/cm(sup)-1 region, and infrared solar CO lines at 4500 K. Also shown are plots of logarithm (base 10) of approximate infrared absorption cross sections of 11 heavy molecules versus wavenumber. The cross-section data cover 700 to 1800/cm(sup)-1 and are included as a separate data file in the 1986 HITRAN database.

Park, J. H.↗
NASA NTRS1988

Infrared radiative transfer in dense disks around young stars

A two-dimensional radiative transfer program has been used to determine the temperature distribution within cylindrically symmetric, centrally heated dust clouds. In particular, the disk-shaped structures observed around young luminous stars have been modeled. Changing the dust distribution in these disks primarily affected the observed morphology in the near-infrared and far-infrared, and at millimeter wavelengths. The overall cloud spectrum, however, was mainly determined by the characteristics of the grains themselves. Comparison with published far-infrared and molecular line data has indicated that the dust density can generally be modeled by a power-law distribution in r with index of -2 and an exponential in z with disk thickness proportional to 1/r. When observed nearly edge-on, scattered direct stellar radiation is observed in the polar regions in the form of comet-shaped lobes of emission.

Dent, William R. F.↗
NASA NTRS1990

Computed structures of polyimides model compounds

Using a semi-empirical approach, a computer study was made of 8 model compounds of polyimides. The compounds represent subunits from which NASA Langley Research Center has successfully synthesized polymers for aerospace high performance material application, including one of the most promising, LARC-TPI polymer. Three-dimensional graphic display as well as important molecular structure data pertaining to these 8 compounds are obtained.

Tai, H.↗
NASA NTRS1990

Absolute vacuum ultraviolet photoabsorption cross section studies of atomic and molecular species: Techniques and observational data

Absorption of a high energy photon (greater than 6 eV) by an isolated molecule results in the formation of highly excited quasi-discrete or continuum states which evolve through a wide range of direct and indirect photochemical processes. These are: photoionization and autoionization, photodissociation and predissociation, and fluorescence. The ultimate goal is to understand the dynamics of the excitation and decay processes and to quantitatively measure the absolute partial cross sections for all processes which occur in photoabsorption. Typical experimental techniques and the status of observational results of particular interest to solar system observations are presented.

Judge, D. L.↗
NASA NTRS1990

Modeling the chemistry of the dense interstellar clouds. I - Observational constraints for the chemistry

A search for correlations arising from molecular line data is made in order to place constraints on the chemical models of interstellar clouds. At 10 to the 21st H2/sq cm, N(CO) for dark clouds is a factor of six greater than the value for diffuse clouds. This implies that the strength of the UV radiation field where CO shields itself from dissociation is about one-half the strength of the average Galactic field. The dark cloud data indicate that the abundance of CO continues to increase with A(V) for directions with A(V) of 4 mag or less, although less steeply with N(H2) than for diffuse clouds. For H2CO, a quadratic relationship is obtained in plots versus H2 column density. The data suggest a possible turnover at the highest values for A(V). NH3 shows no correlation with H2, C(O-18), HC3N, or HC5N; a strong correlation is found between HC5N and HC3N, indicating a chemical link between the cyanopolyynes.

Federman, S. R.↗
NASA NTRS1993

A (12)CO J = 2-1 map of the disk of Centaurus A: Evidence for large scale heating in the dust lane

Centaurus A (NGC 5128) is a nearby (3 Mpc) elliptical galaxy with a prominent dust lane, extensive radio lobes, and a compact radio continuum source, suggestive of nuclear activity. As a consequence of its peculiar morphology, this merger candidate has been the subject of much attention, particularly at optical wavelengths. Unfortunately the high and patchy extinction in the disk, aggravated by the warped structure of the dust lane, has severely hindered investigations into the properties of the interstellar medium, particularly with regard to the extent of star formation. Here we present a map of the (12)CO J = 2-1 line throughout the dust lane which, when combined with a previously measured (12)CO J = 1-0 map and data on molecular absorption lines observed against the compact non-thermal continuum source, offers insight into the excitation conditions of the molecular gas.

Wild, W.↗
NASA NTRS1997

Statistical Evaluation of Molecular Contamination During Spacecraft Thermal Vacuum Test

The purpose of this paper is to evaluate the statistical molecular contamination data with a goal to improve spacecraft contamination control. The statistical data was generated in typical thermal vacuum tests at the National Aeronautics and Space Administration, Goddard Space Flight Center (GSFC). The magnitude of material outgassing was measured using a Quartz Crystal Microbalance (QCM) device during the test. A solvent rinse sample was taken at the conclusion of the each test. Then detailed qualitative and quantitative measurements were obtained through chemical analyses. All data used in this study encompassed numerous spacecraft tests in recent years.

Chen, Philip↗
NASA NTRS1998

Statistical Evaluation of Molecular Contamination During Spacecraft Thermal Vacuum Test

The purpose of this paper is to evaluate the statistical molecular contamination data with a goal to improve spacecraft contamination control. The statistical data was generated in typical thermal vacuum tests at the National Aeronautics and Space Administration, Goddard Space Flight Center (GSFC). The magnitude of material outgassing was measured using a Quartz Crystal Microbalance (QCM) device during the test. A solvent rinse sample was taken at the conclusion of each test. Then detailed qualitative and quantitative measurements were obtained through chemical analyses. All data used in this study encompassed numerous spacecraft tests in recent years.

Chen, Philip↗