Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “molecular functionalization”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 505 records · Page 28
All sourcesNASA NTRSDOE OSTI
NASA NTRS1984

A minimal living system and the origin of a protocell

The essential molecular attributes of a minimal living system are discussed, and the evolution of a protocell from such a system is considered. Present thought on the emergence and evolution of life is summarized, and the complexity of biological systems is reviewed. The five fundamental molecular attributes considered are: informational molecules, catalytic peptides, a decoding and translation system, protoribosomes, and protomembranes. Their functions in a primitive cell are discussed. Positive feedback interaction between proto-RNA, proto-AA-tRNA, and protoenzyme are identified as the three major steps to the formation of a primitive living cell.

Oro, J.↗
NASA NTRS1986

Time dependent quasifracture in polymers

The initiation and propagation of quasi-fracture are discussed. The interrelations among applied stress, temperature, and initiation time in quasi-fracture are examined. The relationship between molecular deformation, microstructure orientation, and quasi-fracture propagation is addressed. Quasi-fracture behavior as a function of time is examined.

Chern, S. S.↗
NASA NTRS1991

Time evolution of interstellar dust and far-infrared luminosity of disk galaxies

The evolution of interstellar dust in disk galaxies is modeled, assuming that dust forms predominantly in molecular clouds associated with star formation. Analytical solutions for the dust abundance in disk galaxies as a function of galaxy age are obtained for the prompt initial enrichment and accretion models of chemical evolution, consistent with observations of the heavy element abundance in the Galaxy. Star formation rates in the disks of galaxies are taken as either constant or decreasing exponentially with time. It is found that the total amount of dust in the early history of galaxies can be up to 4 times the value observed today. The total emission from dust in galaxies is calculated, using an average dust temperature derived from IRAS observations. In the strongly evolving models, the far-infrared luminosity from galaxies can be roughly two orders of magnitude larger than the current value.

Wang, Boqi↗
NASA NTRS2002

Detection by Transit Photometry

A periodic sequence of planetary transits provides a valid detection of an orbiting planet and provides the relative size of the planet and its orbital period. Ancillary measurements of the stellar spectrum and the variations of the star's radial velocity or position combined with stellar models allow the absolute size of the planet and its mass to be obtained. The results of this approach have already shown that the planet orbiting HD209458 has only 70% of the mass of Jupiter, but is nearly 50% larger in radius. Based on models of planetary structure, these results imply that the planet must have spent most of its lifetime so close to the star that it has not been able to cool and contract as have the giant planets in our Solar System. Thus its density is much less than Jupiter and Saturn and is actually less than that of water; i.e., about 0.4 gr/cu cm. If more sensitive measurements of the light curve of stars with closely orbiting planets can be made that provide the varying amplitude of the light reflected by the planet at various phases in its orbit, then characteristics of the planetary atmosphere can be obtained. Potentially, these data can identify major molecular species present in the atmosphere and tell us if clouds are present and yield the phase function of the aerosols. Although such detail cannot be obtained for Earth-size planets because their signal amplitudes are too small, it is possible to get data critical to the determination of the structure of extrasolar planetary systems. In particular, the size distributions and their orbital distributions can be measured by the transit photometry missions now in development. The COROT mission should be able to find large terrestrial planets in short-period orbits while the more ambitious Kepler and Eddington missions should be able to detect planets even smaller than the Earth and at orbital distances that place them in the habitable zone of their stars.

Borucki, William J.↗
NASA NTRS2001

Biology of bone and how it orchestrates the form and function of the skeleton

The principal role of the skeleton is to provide structural support for the body. While the skeleton also serves as the body's mineral reservoir, the mineralized structure is the very basis of posture, opposes muscular contraction resulting in motion, withstands functional load bearing, and protects internal organs. Although the mass and morphology of the skeleton is defined, to some extent, by genetic determinants, it is the tissue's ability to remodel--the local resorption and formation of bone--which is responsible for achieving this intricate balance between competing responsibilities. The aim of this review is to address bone's form-function relationship, beginning with extensive research in the musculoskeletal disciplines, and focusing on several recent cellular and molecular discoveries which help understand the complex interdependence of bone cells, growth factors, physical stimuli, metabolic demands, and structural responsibilities. With a clinical and spine-oriented audience in mind, the principles of bone cell and molecular biology and physiology are presented, and an attempt has been made to incorporate epidemiologic data and therapeutic implications. Bone research remains interdisciplinary by nature, and a deeper understanding of bone biology will ultimately lead to advances in the treatment of diseases and injuries to bone itself.

Review↗
NASA NTRS2005

Multi-Scale Modeling of Cross-Linked Nanotube Materials

The effect of cross-linking single-walled carbon nanotubes on the Young's modulus of a nanotube-reinforced composite is modeled with a multi-scale method. The Young's modulus is predicted as a function of nanotube volume fraction and cross-link density. In this method, the constitutive properties of molecular representative volume elements are determined using molecular dynamics simulation and equivalent-continuum modeling. The Young's modulus is subsequently calculated for cross-linked nanotubes in a matrix which consists of the unreacted cross-linking agent. Two different cross-linking agents are used in this study, one that is short and rigid (Molecule A), and one that is long and flexible (Molecule B). Direct comparisons between the predicted elastic constants are made for the models in which the nanotubes are either covalently bonded or not chemically bonded to the cross-linking agent. At a nanotube volume fraction of 10%, the Young's modulus of Material A is not affected by nanotube crosslinking, while the Young's modulus of Material B is reduced by 64% when the nanotubes are cross-linked relative to the non-cross-linked material with the same matrix.

Frankland, S. J. V.↗
NASA NTRS2006

Orion Aerodynamics for Hypersonic Free Molecular to Continuum Conditions

Numerical simulations are performed for the Orion Crew Module, previously known as the Crew Exploration Vehicle (CEV) Command Module, to characterize its aerodynamics during the high altitude portion of its reentry into the Earth's atmosphere, that is, from free molecular to continuum hypersonic conditions. The focus is on flow conditions similar to those that the Orion Crew Module would experience during a return from the International Space Station. The bulk of the calculations are performed with two direct simulation Monte Carlo (DSMC) codes, and these data are anchored with results from both free molecular and Navier-Stokes calculations. Results for aerodynamic forces and moments are presented that demonstrate their sensitivity to rarefaction, that is, for free molecular to continuum conditions (Knudsen numbers of 111 to 0.0003). Also included are aerodynamic data as a function of angle of attack for different levels of rarefaction and results that demonstrate the aerodynamic sensitivity of the Orion CM to a range of reentry velocities (7.6 to 15 km/s).

Moss, James N.↗
NASA NTRS2007

Ion-Conducting Organic/Inorganic Polymers

Ion-conducting polymers that are hybrids of organic and inorganic moieties and that are suitable for forming into solid-electrolyte membranes have been invented in an effort to improve upon the polymeric materials that have been used previously for such membranes. Examples of the prior materials include perfluorosulfonic acid-based formulations, polybenzimidazoles, sulfonated polyetherketone, sulfonated naphthalenic polyimides, and polyethylene oxide (PEO)-based formulations. Relative to the prior materials, the polymers of the present invention offer greater dimensional stability, greater ease of formation into mechanically resilient films, and acceptably high ionic conductivities over wider temperature ranges. Devices in which films made of these ion-conducting organic/inorganic polymers could be used include fuel cells, lithium batteries, chemical sensors, electrochemical capacitors, electrochromic windows and display devices, and analog memory devices. The synthesis of a polymer of this type (see Figure 1) starts with a reaction between an epoxide-functionalized alkoxysilane and a diamine. The product of this reaction is polymerized by hydrolysis and condensation of the alkoxysilane group, producing a molecular network that contains both organic and inorganic (silica) links. The silica in the network contributes to the ionic conductivity and to the desired thermal and mechanical properties. Examples of other diamines that have been used in the reaction sequence of Figure 1 are shown in Figure 2. One can use any of these diamines or any combination of them in proportions chosen to impart desired properties to the finished product. Alternatively or in addition, one could similarly vary the functionality of the alkoxysilane to obtain desired properties. The variety of available alkoxysilanes and diamines thus affords flexibility to optimize the organic/inorganic polymer for a given application.

Kinder, James D.↗
NASA NTRS2021

Molecular Dynamics Investigation of the Structural and Mechanical Properties of Off-Stoichiometric Epoxy Resins

Molecular dynamic (MD) simulations were performed to compute the mechanical properties of off-stoichiometric epoxy resins as a function of hardener/epoxy mixture ratio (r). Properties were characterized in relation to their microscopic structures. Such resins have been used recently for adhesive-free bonding of large-scale composite structures using the co-curing-ply method. In this process, two partially precured composite panels with hardener-poor (HP) off-stoichiometric resins are coupled with ply(ies) of complementary hardener-rich (HR) formulations and then cured simultaneously. This bonding process has the potential to produce reliable and certifiable composite joints without the need for additional fasteners, which are often required for many conventional bonding methods because even small amounts of contamination can cause a weak bond. The reflow and mixing of the HP/HR resin in this bonding process result in a joint with no discernable interface that should not be susceptible to surface contamination. However, incomplete mixing of the two offset resins may result in chemical heterogeneity of the cured polymeric joint. Thus, different r values may be obtained across the joint. Classical MD simulations were performed to compute the Young’s modulus of polymers with different r values and correlate their properties to network structures. High stiffness was associated with molecular packing due to chemical crosslinking, leading to a single network structure. Moreover, the networks became denser as the ratio approached the stoichiometric value r = 1. Thus, the r = 1 systems were single clusters, with high stiffness, high molecular weight, and a high degree of crosslinking. Structural properties such as radius of gyration and mean square displacement were determined to investigate the variation in the stiffness with respect to r. This MD simulation study was validated with experimental measurements.

Chang Woon Jang↗
NASA NTRS1986

Time-dependent fracture strength of oriented polymers

A statistical consideration based upon a theory of microscopic molecular kinetics is developed to describe the time-dependent fracture process for oriented polymers. The interrelation between the macroscopic fracture strength and the microscopic behaviors is formulated with the aid of a double Fourier series expansion. The microscopic behavior in the vicinity of a point is expressed in the form of a spherical function which can be expanded into a series of symmetric tensorial terms. Subsequently, the fracture strength of polymers is evaluated in terms of both time and molecular orientation. By taking account of the individual values of the directional fraction of integrity, the time to fracture and the most probable direction of fracture within any volume element in a medium are predicted.

Mun, M. S.↗
NASA NTRS1994

The Molecular Structure of cis-FONO

The molecular structure of cis-FONO has been determined with the CCSD(T) correlation method using an spdf quality basis set. In agreement with previous coupled-cluster calculations but in disagreement with density functional theory, cis-FONO is found to exhibit normal bond distances. The quadratic and cubic force fields of cis-FONO have also been determined in order to evaluate the effect of vibrational averaging on the molecular geometry. Vibrational averaging is found to increase bond distances, as expected, but it does not affect the qualitative nature of the bonding. The CCSD(T)/spdf harmonic frequencies of cis-FONO support our previous assertion that a band observed at 1200 /cm is a combination band (upsilon(sub 3) + upsilon(sub 4)), and not a fundamental.

Lee, Timothy J.↗
NASA NTRS1989

Solution of multi-center molecular integrals of Slater-type orbitals

The troublesome multi-center molecular integrals of Slater-type orbitals (STO) in molecular physics calculations can be evaluated by using the Fourier transform and proper coupling of the two center exchange integrals. A numerical integration procedure is then readily rendered to the final expression in which the integrand consists of well known special functions of arguments containing the geometrical arrangement of the nuclear centers and the exponents of the atomic orbitals. A practical procedure was devised for the calculation of a general multi-center molecular integrals coupling arbitrary Slater-type orbitals. Symmetry relations and asymptotic conditions are discussed. Explicit expressions of three-center one-electron nuclear-attraction integrals and four-center two-electron repulsion integrals for STO of principal quantum number n=2 are listed. A few numerical results are given for the purpose of comparison.

Tai, H.↗
NASA NTRS1976

Deviation from a Maxwellian velocity distribution in regions of interstellar molecular hydrogen

The deviation from a Maxwellian velocity distribution caused by excitation of the J = 2 rotational level of parahydrogen (followed by radiative decay) in a molecular hydrogen gas is investigated. It is noted that inelastic collisions deplete the high-velocity tail of the distribution, while elastic collisions tend to refill it; the resulting steady-state distribution has a small depletion in the tail which slightly reduces the cooling rate of the gas. The elastic-collision transport is approximated by a continuous process, a simplified expression is obtained for the inelastic-collision operator, and the Boltzmann equation is then solved analytically. A correction to the inelastic-collision rate is evaluated, and it is found that the relative magnitude of the effect of tail depletion on the inelastic-collision rate is strongly temperature-dependent. The critical molecular density above which the J = 2 level deexcites by superelastic collisions is shown to be a weak function of temperature.

Gould, R. J.↗
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 NTRS1983

Photochemical reactions of water and carbon monoxide in earth's primitive atmosphere

The gas-phase photolysis of H2O at 1849 A in the presence of CO yields mainly CO2 and H2 and a variety of organic compounds, including C1-C3 hydrocarbons, alcohols, aldehydes, acetone, and acetic acid. The overall quantum yield for conversion of CO to organic compounds varies between 0.23 and 0.03 as a function of the CO abundance. These results indicate that even if primitive earth's atmosphere initially contained no molecular hydrogen and contained carbon only in the form of CO or a mixture of CO and CO2, the prebiotic environment would have become enriched with a variety of organic compounds produced by photochemical processes.

Bar-Nun, A.↗
NASA NTRS1986

Analysis of the physical atomic forces between noble gas atoms, alkali ions and halogen ions

The physical forces between atoms and molecules are important in a number of processes of practical importance, including line broadening in radiative processes, gas and crystal properties, adhesion, and thin films. The components of the physical forces between noble gas atoms, alkali ions, and halogen ions are analyzed and a data base for the dispersion forces is developed from the literature based on evaluations with the harmonic oscillator dispersion model for higher order coefficients. The Zener model of the repulsive core is used in the context of the recent asymptotic wave functions of Handler and Smith; and an effective ionization potential within the Handler and Smith wave functions is defined to analyze the two body potential data of Waldman and Gordon, the alkali-halide molecular data, and the noble gas crystal and salt crystal data. A satisfactory global fit to this molecular and crystal data is then reproduced by the model to within several percent. Surface potentials are evaluated for noble gas atoms on noble gas and salt crystal surfaces with surface tension neglected. Within this context, the noble gas surface potentials on noble gas and salt crystals are considered to be accurate to within several percent.

Wilson, J. W.↗
NASA NTRS1991

Molecules and chains in a strong magnetic field - Statistical treatment

A Thomas-Fermi-Dirac-Weizsaecker statistical model is developed and employed to investigate diatomic molecules and infinite molecular chains in strong magnetic fields. The standard magnetic Thomas-Fermi-Dirac kinetic, potential, and exchange energy functionals are supplemented by a gradient correction to the kinetic energy. The numerical method used for solving this system in two spatial dimensions is detailed. Numerical solutions for a wide range of magnetic strengths and elements are presented to demonstrate the robustness, as well as the limitations, of the statistical approach. These calculations qualitatively reproduce many of the results of detailed quantum mechanical treatments. For example, the fractional binding energy is greatest for low atomic numbers and for strong magnetic fields.

Abrahams, Andrew M.↗