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At least 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
NASA NTRS1998

Fullerene Machines

Fullerenes possess remarkable properties and many investigators have examined the mechanical, electronic and other characteristics of carbon SP2 systems in some detail. In addition, C-60 can be functionalized with many classes of molecular fragments and we may expect the caps of carbon nanotubes to have a similar chemistry. Finally, carbon nanotubes have been attached to t he end of scanning probe microscope (Spill) tips. Spills can be manipulated with sub-angstrom accuracy. Together, these investigations suggest that complex molecular machines made of fullerenes may someday be created and manipulated with very high accuracy. We have studied some such systems computationally (primarily functionalized carbon nanotube gears and computer components). If such machines can be combined appropriately, a class of materials may be created that can sense their environment, calculate a response, and act. The implications of such hypothetical materials are substantial.

Globus, Al↗
NASA NTRS1989

Nonequilibrium molecular motion in a hypersonic shock wave

Molecular velocities have been measured inside a hypersonic, normal shock wave, where the gas experiences rapid changes in its macroscopic properties. As first hypothesized by Mott-Smith, but never directly observed, the molecular velocity distribution exhibits a qualitatively bimodal character that is derived from the distribution functions on either side of the shock. Quantitatively correct forms of the molecular velocity distribution function in highly nonequilibrium flows can be calculated, by means of the Direct Simulation Monte Carlo technique.

Pham-Van-diep, G.↗
NASA NTRS1993

Polymer morphologh

All polymeric materials in their final application are aggregates of many molecules. For linear macromolecules, these aggregates are highly entangled and their macroscopic properties are affected in a little-known way by the interpenetration and entanglements of the molecules. Over the years, we have done occasional investigations of single molecule single crystals and found that there are many unsolved questions about their nucleation, growth, kinetically determined shape, and ultimate path to equilibrium morphology on annealing. This initial work could be extended by a study of the applicability of microgravity methods for the production and study of the formation of single molecule particles. The production of separated molecules of sufficient size to produce phase-like behavior would involve perhaps a spray of solutions containing single molecules, followed by evaporation of the volatiles, or precipitation out of dispersion droplets. Other methods may involve Langmuir films etc., as shown in our prior work. The microgravity environment should enhance the efficiency of any of these methods by avoiding the joining of growing particles by reduction of convection and settling due to density differences. Once produced, the single molecule droplets are to be quenched into the glassy state and analyzed morphologically and thermally. Their shape alone can be used for molecular mass determination (an old problem that suffered from the need to estimate the shape of collapsed (flat) droplets on a surface). Next would be the study of changes of properties as a function of time, temperature, and molecular mass (and distribution) on fusion to macroscopic single phases.

Wunderlich, Bernhard↗
NASA NTRS1999

Research on Spectroscopy, Opacity, and Atmospheres

A web site has been set up to make the calculations accessible; (i.e., cfakus.harvard.edu) This data can also be accessed by FTP. It has all of the atomic and diatomic molecular data, tables of distribution function opacities, grids of model atmospheres, colors, fluxes, etc, programs that are ready for distribution, and most of recent papers developed during this grant. Atlases and computed spectra will be added as they are completed. New atomic and molecular calculations will be added as they are completed. The atomic programs that had been running on a Cray at the San Diego Supercomputer Center can now run on the Vaxes and Alpha. The work started with Ni and Co because there were new laboratory analyses that included isotopic and hyperfine splitting. Those calculations are described in the appended abstract for the 6th Atomic Spectroscopy and oscillator Strengths meeting in Victoria last summer. A surprising finding is that quadrupole transitions have been grossly in error because mixing with higher levels has not been included. All levels up through n=9 for Fe I and II, the spectra for which the most information is available, are now included. After Fe I and Fe II, all other spectra are "easy". ATLAS12, the opacity sampling program for computing models with arbitrary abundances, has been put on the web server. A new distribution function opacity program for workstations that replaces the one used on the Cray at the San Diego Supercomputer Center has been written. Each set of abundances would take 100 Cray hours costing $100,000.

Kurucz, Robert L.↗
NASA NTRS2009

Prediction of Material Properties of Nanostructured Polymer Composites Using Atomistic Simulations

Atomistic models of epoxy polymers were built in order to assess the effect of structure at the nanometer scale on the resulting bulk properties such as elastic modulus and thermal conductivity. Atomistic models of both bulk polymer and carbon nanotube polymer composites were built. For the bulk models, the effect of moisture content and temperature on the resulting elastic constants was calculated. A relatively consistent decrease in modulus was seen with increasing temperature. The dependence of modulus on moisture content was less consistent. This behavior was seen for two different epoxy systems, one containing a difunctional epoxy molecule and the other a tetrafunctional epoxy molecule. Both epoxy structures were crosslinked with diamine curing agents. Multifunctional properties were calculated with the nanocomposite models. Molecular dynamics simulation was used to estimate the interfacial thermal (Kapitza) resistance between the carbon nanotube and the surrounding epoxy matrix. These estimated values were used in a multiscale model in order to predict the thermal conductivity of a nanocomposite as a function of the nanometer scaled molecular structure.

Hinkley, J.A.↗
NASA NTRS1991

The formation of molecules in protostellar winds

The production and destruction processes for molecules in very fast protostellar winds are analyzed and modeled with a one-dimensional chemical kinetics code. Radial density and temperature distributions suggested by protostellar theory are explored as are a range of mass-loss rates. The efficiency of in situ formation of heavy molecules is found to be high if the wind temperature falls sufficiently rapidly, as indicated by theory. The degree of molecular conversion is a strong function of the mass-loss rate and of density gradients associated with the acceleration and collimation of the wind. Even in cases where essentially all of the heavy atoms are processed into molecules, a significant fraction of atomic hydrogen remains so that hghly molecular, protostellar winds are able to emit the 21-cm line. Although CO has a substantial abundance in most models relevant to very young protostars, high abundances of other molecules such as SiO and H2O signify more complete association characteristic of winds containing regions of very high density. Although the models apply only to regions close to the protostar, they are in qualitative accord with recent observations at much larger distances of both atomic and molecular emission from extremely high-velocity flow.

Glassgold, A. E.↗
NASA NTRS2017

Comparison of Two Bioinformatics Tools Used to Characterize the Microbial Diversity and Predictive Functional Attributes of Microbial Mats from Lake Obersee, Antarctica

In this study, using NextGen sequencing of the collective 16S rRNA genes obtained from two sets of samples collected from Lake Obersee, Antarctica, we compared and contrasted two bioinformatics tools, PICRUSt and Tax4Fun. We then developed an R script to assess the taxonomic and predictive functional profiles of the microbial communities within the samples. Taxa such as Pseudoxanthomonas, Planctomycetaceae, Cyanobacteria Subsection III, Nitrosomonadaceae, Leptothrix, and Rhodobacter were exclusively identified by Tax4Fun that uses SILVA database; whereas PICRUSt that uses Greengenes database uniquely identified Pirellulaceae, Gemmatimonadetes A1-B1, Pseudanabaena, Salinibacterium and Sinibacteraceae. Predictive functional profiling of the microbial communities using Tax4Fun and PICRUSt separately revealed common metabolic capabilities, while also showing specific functional IDs not shared between the two approaches. Combining these functional predictions using a customized R script revealed a more inclusive metabolic profile, such as hydrolases, oxidoreductases, transferases; enzymes involved in carbohydrate and amino acid metabolisms; and membrane transport proteins known for nutrient uptake from the surrounding environment. Our results present the first molecular-phylogenetic characterization and predictive functional profiles of the microbial mat communities in Lake Obersee, while demonstrating the efficacy of combining both the taxonomic assignment information and functional IDs using the R script created in this study for a more streamlined evaluation of predictive functional profiles of microbial communities.

Hyunmin Koo↗
NASA NTRS1973

Doppler broadening effect on collision cross section functions - Deconvolution of the thermal averaging

The surprising feature of the Doppler problem in threshold determination is the 'amplification effect' of the target's thermal energy spread. The small thermal energy spread of the target molecules results in a large dispersion in relative kinetic energy. The Doppler broadening effect in connection with thermal energy beam experiments is discussed, and a procedure is recommended for the deconvolution of molecular scattering cross-section functions whose dominant dependence upon relative velocity is approximately that of the standard low-energy form.

Bernstein, R. B.↗
NASA NTRS1983

Calculation of the polarization potential for e-N2 collisions

A polarization potential V(pol) for e-N2 collisions is calculated by the generalization of the static part of the method of polarized orbitals to molecular targets. Partial differential equations (PDE) are derived for polarized orbitals, which are functions of the distance (r) from the molecular center and angle (theta) from the molecular axis. The equations are solved with the use of the noniterative PDE technique. From the polarized orbitals a polarization potential can be constructed whose r and theta dependence is found to be significantly different from the well-known phenomenological one. The two potentials are further compared by carrying out limited hybrid-theory scattering calculations. Only those scattering results based on the calculated V(pol) are in satisfactory accord with experiment.

Onda, K.↗
NASA NTRS2001

Free-falling Crystals: Biological Macromolecular Crystal Growth Studies in Low Earth Orbit

Spacecraft orbiting the earth experience a reduced acceleration environment due to being in a state of continuous free-fall. This state colloquially termed microgravity, has produced improved X-ray diffraction quality crystals of biological macromolecules. Improvements in X-ray diffraction resolution (detail) or signal to noise, provide greater detail in the three-dimensional molecular structure providing information about the molecule, how it works, how to improve its function or how to impede it. Greater molecular detail obtained by crystallization in microgravity, has important implications for structural biology. In this article we examine the theories behind macromolecule crystal quality improvement in microgravity using results obtained from studies with the model protein, chicken egg white lysozyme.

Judge, Russell A.↗
NASA NTRS1995

Numerical investigations of low-density nozzle flow by solving the Boltzmann equation

A two-dimensional finite-difference code to solve the BGK-Boltzmann equation has been developed. The solution procedure consists of three steps: (1) transforming the BGK-Boltzmann equation into two simultaneous partial differential equations by taking moments of the distribution function with respect to the molecular velocity u(sub z), with weighting factors 1 and u(sub z)(sup 2); (2) solving the transformed equations in the physical space based on the time-marching technique and the four-stage Runge-Kutta time integration, for a given discrete-ordinate. The Roe's second-order upwind difference scheme is used to discretize the convective terms and the collision terms are treated as source terms; and (3) using the newly calculated distribution functions at each point in the physical space to calculate the macroscopic flow parameters by the modified Gaussian quadrature formula. Repeating steps 2 and 3, the time-marching procedure stops when the convergent criteria is reached. A low-density nozzle flow field has been calculated by this newly developed code. The BGK Boltzmann solution and experimental data show excellent agreement. It demonstrated that numerical solutions of the BGK-Boltzmann equation are ready to be experimentally validated.

Deng, Zheng-Tao↗
NASA NTRS1986

Far-infrared investigation of the Taurus star-forming region using the IRAS database

The Infrared Astronomical Satellite (IRAS) has given us the first completely unbiased sky-survey in the far-infrared with wavebands centered at 12, 25, 60 and 100 microns. The Taurus-Auriga complex was selected as the first molecular cloud to be investigated in this study. The Taurus clouds were defined as lying between 04h and 05h in R.A. and +16 to +31 degrees in Dec., then the IRAS point-source catalogue was searched for sources with good or moderate quality fluxes in all three of the shortest IRAS bands. The sources which were selected in this way were then classified into subgroups according to their IRAS colors. Taurus is generally believed to be an area of low-mass star formation, having no luminous O-B associations within or near to the cloud complex. Once field stars, galaxies and planetary nebulae had been removed from the sample only the molecular cloud cores, T Tauri stars and a few emission-line A and B stars remained. The great majority of these objects are pre-main sequence in nature and, as stated by Chester (1985), main sequence stars without excess far-infrared emission would only be seen in Taurus if their spectral types were earlier than about A5 and then not 25 microns. By choosing our sample in this way we are naturally selecting the hotter and thus more evolved sources. To counteract this, the molecular cloud core-criterion was applied to soruces with good or moderate quality flux at 25, 60 and 100 microns, increasing the core sample by about one third. The candidate protostar B335 is only detected by IRAS at 60 and 100 microns while Taurus is heavily contaminated by cirrus at 100 microns. This means that detection at 25 microns is also required with those at 60 and 100 microns to avoid confusing a ridge of cirrus with a genuine protostar. The far-infrared luminosity function of these sources is then calculated and converted to the visual band by a standard method to compare with the field star luminosity function of Miller and Scalo. The eventual aim of this work is to obtain far-infrared luminosity functions for a number of molecular clouds which are known to be forming low-mass stars and to investigate how the slope is affected by changes in the density and turbulence of material.

Hughes, J. D.↗
NASA NTRS1998

Carbon Nanotube Based Molecular Electronics and Motors: A View from Classical and Quantum Dynamics Simulations

The tubular forms of fullerenes popularly known as carbon nanotubes are experimentally produced as single-, multiwall, and rope configurations. The nanotubes and nanoropes have shown to exhibit unusual mechanical and electronic properties. The single wall nanotubes exhibit both semiconducting and metallic behavior. In short undefected lengths they are the known strongest fibers which are unbreakable even when bent in half. Grown in ropes their tensile strength is approximately 100 times greater than steel at only one sixth the weight. Employing large scale classical and quantum molecular dynamics simulations we will explore the use of carbon nanotubes and carbon nanotube junctions in 2-, 3-, and 4-point molecular electronic device components, dynamic strength characterization for compressive, bending and torsional strains, and chemical functionalization for possible use in a nanoscale molecular motor. The above is an unclassified material produced for non-competitive basic research in the nanotechnology area.

Srivastava, Deepak↗
NASA NTRS1979

Lipids of aquatic sediments, recent and ancient

Computerized gas chromatography-mass spectrometry (GC-MS) is now an essential tool in the analysis of the complex mixtures of lipids (geolipids) encountered in aquatic sediments, both 'recent' (less than 1 million years old) and ancient. The application of MS, and particularly GC-MS, has been instrumental in the rapid development of organic geochemistry and environmental organic chemistry in recent years. The techniques used have resulted in the identification of numerous compounds of a variety of types in sediments. Most attention has been concentrated on molecules of limited size, mainly below 500 molecular mass, and of limited functionality, for examples, hydrocarbons, fatty acids and alcohols. Examples from recent studies (at Bristol) of contemporary, 'recent' and ancient sediments are presented and discussed.

Eglinton, G.↗
NASA NTRS1988

Theoretical studies of solar-pumped lasers

The investigation of stimulated emission causing transitions from the B(1) pi sub u state of sodium to the overlapping 2(1) sigma(+) sub g electronic state has been continued. A new method of estimating the Franck-Condon factors has been developed which instead of fitting the molecular potential curves with Morse functions, estimates the V(r) dependence by interpolation from given potential curves. The results for the sum of the rates from one vibrational level in the upper state to all the levels in the lower state show good agreement with the previous method, implying that curve crossing by stimulated emission due to photons from the oven is an important mechanism in sodium.

Harries, Wynford L.↗