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At least 757 records · Page 42

A Structural and Molecular Approach for the Study Biomarkers

Investigation of the nucleation and growth of crystals in both abiotic and biotic systems is critical to seemingly diverse disciplines of geology, biology, environmental science, and astrobiology. While there are abundant studies devoted to the determination of the structure and composition of inorganic crystals, as well as to the development of thermodynamic and kinetic models, it is only recently that research efforts have been directed towards understanding mineralization in biological systems (i.e., biomineralization). Biomineralization refers to the processes by which living organisms form inorganic solids. Studies of the processes of biomineralization under low temperature aqueous conditions have focused primarily on magnetite forming bacteria and shell forming marine organisms. Many of the biological building materials consist of inorganic minerals (calcium carbonate, calcium phosphate, silica or iron oxide) intricately combined with organic polymers (like proteins). More recently, efforts have been undertaken to explore the nature of biological activities in ancient rocks. In the absence of well-preserved microorganisms or genetic material required for the polmerase chain reaction (PCR) method in molecular phylogenetic studies, using biominerals as biomarkers offers an alternative approach for the recognition of biogenic activity in both terrestrial and extraterrestrial environments. The primary driving force in biomineralization is the interaction between organic and inorganic phases. Thus, the investigation of the ultrastructure and the nature of reactions at the molecular level occurring at the interface between inorganic and organic phases is essential to understanding the processes leading to the nucleation and growth of crystals. It is recognized that crystal surfaces can serve as the substrate for the organization of organic molecules that lead to the formation of polymers and other complex organic molecules, and in discussions of the origins of life, is referred to as organic synthesis on mineral surfaces. Furthermore, it is suggested that the interaction between mineral surfaces and simple organic molecules resulted in the formation of amino acids, RNA, and perhaps other more complex molecules such as proteins. On the other hand, in natural systems, it is recognized that functional groups on cell walls or membranes of microorganisms serve as sites of nucleation and crystallization. The precise replication of biominerals with controlled structure, morphology, size and texture is not confined to higher organisms as it also occurs in primitive prokaryotic cells such as magnetotactic bacteria and cyanobacteria. This suggests that the principal strategies of biomineralization were established early on in the evolutionary history of organisms. It is critical, therefore, to search for common mechanisms within diverse biological systems. One such common factor is the capability for organization and self-assembly. Organic macromolecules such as proteins and lipids can aggregate and polymerize forming membranes or extracellular matrix. At the organic-inorganic interface, several factors such as lattice geometry, polarity, stereochemistry and topography may act in concert to control nucleation and growth of crystals. Although several models have been proposed that discuss the significance of these factors for biomineralization, no comprehensive experimental data are available. In contrast to crystallization in exclusively inorganic systems, the kinetics of reaction and structural relationships between organic and inorganic phases in biominerals or biomimetic material is poorly understood. For example, it is not clear if the concept of epitactic growth (geometrical matching of unit cells at the interface of a secondary crystal growing on a primary crystal) applies to organic-inorganic systems. In contrast to inorganic templates that often have a smooth and rigid surface that promotes epitactic growth, biological substrates are usually rough and result in a large degree of mismatch. It is apparent that factors controlling the reaction at the crystal-matrix interface are strongly dependent upon the nature of the substrate. Therefore, characterization of the assembled organic surface and surface structure of the inorganic phase is crucial to understanding the processes of biomineralization. The focus of our research is the investigation of the processes leading to the nucleation and growth of crystals on both natural and synthetic systems through an interdisciplinary approach that integrates molecular biology, morphology and mineralogy using advanced preparation and analytical techniques. We have studied run-products, particularly magnetite, siderite and other carbonates, that resulted from extracellular biomineralization by extremophiles isolated from a variety of extreme environments ranging from permafrost to hydrothermal vent systems. The results of this study are critical to recognizing biomarkers in terrestrial and extraterrestrial environments.

Thomas-Keprta, Kathie↗

An expert system for setting time steps in dynamic finite element programs

An expert system, ETUDES - Expert Time integration control Using Deep and Surface Knowledge System, which addresses the determination of the timestep for time integration of linear structural dynamic equations is described. This timestep may also be applicable for a moderately nonlinear simulation of the same structure. The program also determines whether an explicit or implicit method is most efficient for the particular simulation. A production rule programming system written in OPS5 is used for the implementation of this prototype expert system. Issues relating to the expert system architecture for this application, such as knowledge representation and structure, as well as domain knowledge are discussed. The prototype is evaluated by measuring its performance in various benchmark model problems.

Ramirez, Martin R.↗

Three-dimensional structure of Schistosoma japonicum glutathione S-transferase fused with a six-amino acid conserved neutralizing epitope of gp41 from HIV

The 3-dimensional crystal structure of glutathione S-transferase (GST) of Schistosoma japonicum (Sj) fused with a conserved neutralizing epitope on gp41 (glycoprotein, 41 kDa) of human immunodeficiency virus type 1 (HIV-1) (Muster T et al., 1993, J Virol 67:6642-6647) was determined at 2.5 A resolution. The structure of the 3-3 isozyme rat GST of the mu gene class (Ji X, Zhang P, Armstrong RN, Gilliland GL, 1992, Biochemistry 31:10169-10184) was used as a molecular replacement model. The structure consists of a 4-stranded beta-sheet and 3 alpha-helices in domain 1 and 5 alpha-helices in domain 2. The space group of the Sj GST crystal is P4(3)2(1)2, with unit cell dimensions of a = b = 94.7 A, and c = 58.1 A. The crystal has 1 GST monomer per asymmetric unit, and 2 monomers that form an active dimer are related by crystallographic 2-fold symmetry. In the binding site, the ordered structure of reduced glutathione is observed. The gp41 peptide (Glu-Leu-Asp-Lys-Trp-Ala) fused to the C-terminus of Sj GST forms a loop stabilized by symmetry-related GSTs. The Sj GST structure is compared with previously determined GST structures of mammalian gene classes mu, alpha, and pi. Conserved amino acid residues among the 4 GSTs that are important for hydrophobic and hydrophilic interactions for dimer association and glutathione binding are discussed.

Schistosoma japonicum/enzymology/genetics/immunolo↗

The effects of X-ray illumination on accretion disk interiors

The structure of accretion disks illuminated by X-ray from a central compact object. At radii larger than a certain value, X-ray heating can dominate the viscous heating and determine the disk structure in a standard alpha-disk model. The disk structure resulting from X-ray illumination is calculated both analytically and numerically for low-mass X-ray binaries as well as for active galactic nuclei. X-ray illumination does have important effects on the disk structures, under a variety of circumstances; instabilities may arise under significant X-ray heating.

Ko, Yuan-Kuen↗

Advanced structures technology applied to a supersonic cruise arrow-wing configuration

The application of advanced technology to a promising aerodynamic configuration was explored to investigate the improved payload range characteristics over the configuration postulated during the National SST Program. The results of an analytical study performed to determine the best structural approach for design of a Mach number 2.7 arrow-wing supersonic cruise aircraft are highlighted. The data conducted under the auspices of the Structures Directorate of the National Aeronautics and Space Administration, Langley Research Center, established firm technical bases from which further trend studies were conducted to quantitatively assess the benefits and feasibility of using advanced structures technology to arrive at a viable advanced supersonic cruise aircraft.

Sakata, I. F.↗

A preliminary TPS design for MRSR - Aerobraking at Mars and at earth

An investigation was made to determine the feasibility of using an aerobrake system for an unmanned mission to Mars and for a return vehicle to earth. A preliminary thermal protection system (TPS) is examined for two small nose radius, straight biconic vehicles aerocapturing at Mars. The TPS for these vehicles, entering at 6 km/s and 8 km/s, are shown to have an advantage over a propulsive burn velocity reduction for orbit insertion. The TPS for each vehicle consisted of an ablator in the region of high heating, and reusable insulation over the rest of the structure. It was determined that a reusable TPS could be used over 98 percent of the aeroshell structure. Also presented is the preliminary TPS design for an Apollo-shaped vehicle aerocapturing at earth. As with the biconics, this vehicle had an ablator in the region of high heating, and reusable insulation on the aft conic section. In contrast to the vehicles aerocapturing at Mars, the ablator is used on 63 percent of the vehicle's aeroshell structure.

Williams, S. D.↗

Compatibility Conditions of Structural Mechanics

The theory of elasticity has camouflaged a deficiency in the compatibility formulation since 1860. In structures the ad hoc compatibility conditions through virtual "cuts" and closing "gaps" are not parallel to the strain formulation in elasticity. This deficiency in the compatibility conditions has prevented the development of a direct stress determination method in structures and in elasticity. We have addressed this deficiency and attempted to unify the theory of compatibility. This work has led to the development of the integrated force method for structures and the completed Beltrami-Michell formulation for elasticity. The improved accuracy observed in the solution of numerical examples by the integrated force method can be attributed to the compliance of the compatibility conditions. Using the compatibility conditions allows mapping of variables and facile movement among different structural analysis formulations. This paper reviews and illustrates the requirement of compatibility in structures and in elasticity. It also describes the generation of the conditions and quantifies the benefits of their use. The traditional analysis methods and available solutions (which have been obtained bypassing the missed conditions) should be verified for compliance of the compatibility conditions.

Patnaik, Surya N.↗

Parsec-scale Properties of Steep- and Flat-spectrum Extragalactic Radio Sources from a VLBA Survey of a Complete North Polar Cap Sample

We observed with the Very Long Baseline Array (VLBA) at 2.3 and 8.6 GHz a complete flux-density-limited sample of 482 radio sources with decl. > +75° brighter than 200 mJy at 1.4 GHz drawn from the NVSS catalog. A total of 34% of the sources show parsec-scale emission above the flux density detection limit of 30 mJy; their accurate positions and parsec-scale structure parameters are determined. Among all the sources detected at least at the shortest VLBA baselines, the majority, or 72%, have a steep single-dish spectrum. The fraction of the sources with a detectable parsec-scale structure is above 95% among the flat-spectrum objects and close to 25% among the steep-spectrum objects. We identified 82 compact steep-spectrum source candidates, which make up 17% of the sample; most of them are reported for the first time. The compactness and the brightness temperature of the sources in our sample show a positive correlation with single-dish and VLBA spectral indices. All the sources with a significant 8 GHz variability were detected by the VLBA snapshot observations, which independently confirmed their compactness. We demonstrated that 54% of the sources detected by the VLBA at 2.3 GHz in our sample have a steep VLBA spectrum. The compact radio emission of these sources is likely dominated by optically thin jets or mini-lobes, not by an opaque jet core. These results show that future VLBI surveys aimed at searching for new sources with parsec-scale structure should include not only flat-spectrum sources but also steep-spectrum ones in order to reach an acceptable level of completeness.

A V Popkov↗

Theory of reliable systems

The analysis and design of reliable systems are discussed. The attributes of system reliability studied are fault tolerance, diagnosability, and reconfigurability. Objectives of the study include: to determine properties of system structure that are conducive to a particular attribute; to determine methods for obtaining reliable realizations of a given system; and to determine how properties of system behavior relate to the complexity of fault tolerant realizations. A list of 34 references is included.

Meyer, J. F.↗

A new theory of simple classical fluids

The paper presents a unified structural and thermodynamic theory of simple classical fluids in which the interactions between the particles can be represented by spherically symmetric pairwise potentials. Both the excess entropy and the gross features of the radial distribution function are determined mainly by excluded volume effects, which are in turn governed by a hard-core property intrinsic to any pair potential. The potential beyond this effective hard core is considered relatively weak and can be treated as a perturbation. It is also considered essential to sum all subclasses of diagrams to infinite order. The basic form of a diagrammatic scheme which allows both summation and the determination of the structure and excess entropy is presented, and a statement of universality is derived. The statement has been confirmed within the accuracy of present-day computer simulations, and a possible procedure for calculating both the structure and thermodynamics of every physically conceivable pair potential is presented.

Rosenfeld, Y.↗

The 55-meter-structure flight experiment

The verification and demonstration of the structural performance related parameters for large flexible space structures are discussed. The objectives are to verify the deployment repeatability of static surface contour, to demonstrate the feasibility of in-flight static shape correction, to verify predicted shape in a zero gravity thermal environment, to determine zero gravity structural dynamic characteristics, and to verify the instrumentation and excitation system for in-flight measurements.

Garba, J. A.↗

Numerical simulation of a shock wave/turbulent boundary layer interaction in a duct

A numerical investigation of the interaction of an incident oblique shock wave with a turbulent duct flow is presented. The investigation consists of solving the three-dimensional, unsteady, compressible, mass averaged Navier-Stokes equations, using an implicit finite volume, lower-upper time marching code and incorporates the three-dimensional Baldwin-Lomax turbulence model. Computed results are obtained Mach number 2.9 for a turning angle of 13 degrees and Reynolds number based on duct width of 1.36 x 10 exp 7. Under various inlet conditions, the results clearly depict the flow characteristics, including the shock geometry, the separated flow region, the wall pressure distribution, and the skin friction distribution. The findings provide a physical understanding of the three-dimensional vortex structure of the flow in a duct in which a shock wave interacts with a turbulent boundary layer. The results show that the ratio of the boundary layer thickness to the duct width is the critical parameter in determining the separation structure.

Yang, Wei-Li↗

Synthesis, Structure, Characterization, and Decomposition of Nickel Dithiocarbamates: Effect of Precursor Structure and Processing Conditions on Solid-State Products

Single-crystal X-ray structures of four nickel dithiocarbamate complexes, the homoleptic mixed-organic bis-dithiocarbamates Ni[S2CN(isopropyl)(benzyl)]2, Ni[S2CN(ethyl)(n-butyl)]2, and Ni[S2CN(phenyl)(benzyl)]2, as well as the heteroleptic mixed-ligand complex NiCl[P(phenyl)3][(S2CN(phenyl)(benzyl)], were determined. Synthetic, spectroscopic, structural, thermal, and sulfide materials studies are discussed in light of prior literature. The spectroscopic results are routine. A slightly distorted square-planar nickel coordination environment was observed for all four complexes. The organic residues adopt conformations to minimize steric interactions. Steric effects also may determine puckering, if any, about the nickel and nitrogen atoms, both of which are planar or nearly so. A trans-influence affects the Ni-S bond distances. Nitrogen atoms interact with the CS2 carbons with a bond order of about 1.5, and the other substituents on nitrogen display transoid conformations. There are no strong intermolecular interactions, consistent with prior observations of the volatility of nickel dithiocarbamate complexes. Thermogravimetric analysis of the homoleptic species under inert atmosphere is consistent with production of 1:1 nickel sulfide phases. Thermolysis of nickel dithiocarbamates under flowing nitrogen produced hexagonal or -NiS as the major phase; thermolysis under flowing forming gas produced millerite (-NiS) at 300 C, godlevskite (Ni9S8) at 325 and 350 C, and heazlewoodite (Ni3S2) at 400 and 450 C. Failure to exclude oxygen results in production of nickel oxide. Nickel sulfide phases produced seem to be primarily influenced by processing conditions, in agreement with prior literature. Nickel dithiocarbamate complexes demonstrate significant promise to serve as single-source precursors to nickel sulfides, a quite interesting family of materials with numerous potential applications.

microscopy↗

Formation of Carbon Nanotube Based Gears: Quantum Chemistry and Molecular Mechanics Study of the Electrophilic Addition of o-Benzyne to Fullerenes, Graphene, and Nanotubes

Considerable progress has been made in recent years in chemical functionalization of fullerene molecules. In some cases, the predominant reaction products are different from those obtained (using the same reactants) from polycyclic aromatic hydrocarbons (PAHs). One such example is the cycloaddition of o-benzyne to C60. It is well established that benzyne adds across one of the rings in naphthalene, anthracene and other PAHs forming the [2+4] cycloaddition product (benzobicyclo[2.2.2.]-octatriene with naphthalene and triptycene with anthracene). However, Hoke et al demonstrated that the only reaction path for o-benzyne with C60 leads to the [2+2] cycloaddition product in which benzyne adds across one of the interpentagonal bonds (forming a cyclobutene ring in the process). Either reaction product results in a loss of aromaticity and distortion of the PAH or fullerene substrate, and in a loss of strain in the benzyne. It is not clear, however, why different products are preferred in these cases. In the current paper, we consider the stability of benzyne-nanotube adducts and the ability of Brenner's potential energy model to describe the structure and stability of these adducts. The Brenner potential has been widely used for describing diamondoid and graphitic carbon. Recently it has also been used for molecular mechanics and molecular dynamics simulations of fullerenes and nanotubes. However, it has not been tested for the case of functionalized fullerenes (especially with highly strained geometries). We use the Brenner potential for our companion nanogear simulations and believe that it should be calibrated to insure that those simulations are physically reasonable. In the present work, Density Functional theory (DFT) calculations are used to determine the preferred geometric structures and energetics for this calibration. The DFT method is a kind of ab initio quantum chemistry method for determining the electronic structure of molecules. For a given basis set expansion, it is comparable in accuracy to the MP2 method (better than Hartree Fock, but less accurate than more extensive electron correlation methods such as MP4 or CCSD). However, for systems with large numbers of basis functions it more efficient than any other methods that include electron correlation effects. In this presentation we show the results of DFT calculations for the reaction of benzyne with naphthalene, C60, and nanotube models. We compare energies for [2+2] and [2+4] cycloaddition products. The preferred products for the naphthalene and C60 reactions have been determined by experiment and, thus, these cases serve as a validation of our quantum chemical approach. We also compare the DFT and Brenner potential results. Finally we can predict the likelihood of reaction between benzyne and nanotubes.

Jaffe, Richard↗

A Structural Transition of Carbon Nanotubes?

The superior properties of carbon nanotubes (CNT) are good for many applications. A possible temperature-related structural transition is found in the CNT, which may suggest new applications of CNT. CNT materials have been synthesized on Si substrates by pulsed laser vaporization in various temperatures and pressures. Raman spectroscopy and scanning electron microscopy are used to determine the CNT structure and morphology. It is found that the formation of nanotubes depends strongly on the growth temperatures and high quality multi-wall and single-wall nanotubes were produced at 700 and 990 C, respectively. The radial breath modes of Raman spectra measured in the range of 50 cm(exp -1) to 300 cm(exp -1), indicate that one of samples grown at 700 C is to be dependent on the excitation intensity. The spectra of the sample suggest that the structure is similar to that of multi-wall nanotubes at low excitation intensity (2.5 kW per square centimeter) and it converts to the structure of single-wall nanotubes at higher intensity (25 kW per square centimeter). Measurements taken while cycling the light intensity suggests a reversible transition.

Zhu, Shen↗

Nonlinear thermal instability in the solar transition region

Ways in which the radiation-driven thermal instability might affect the structure of the solar atmosphere are considered. It is found that the ultimate state of the medium is highly sensitive to the evolving modal content of the perturbation in that both the initial modal composition and the extent of mode coupling determine the final structure of the atmosphere. It is also found that the condensation process generates highly rotational flows during and after the transition to a new stable state.

Karpen, Judith T.↗