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At least 631 records · Page 35
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Theoretical study of photodetachment processes of anionic boron cluster. III. B{sub 7}{sup −}

Photodetachment spectroscopy of B{sub 7}{sup −} is theoretically studied in this paper. Calculated photodetachment bands are compared with the available experimental results and assigned to the vibronic structure of the electronic ground and excited states of the neutral B{sub 7} cluster. The complex structure of photodetachment bands is found to arise from many stable isomers of B{sub 7}{sup −} of different symmetry point group. In this study we focus on three most stable isomers of B{sub 7}{sup −} and examine their photodetachment bands. Extensive quantum chemistry calculations are carried out to establish the potential energy surfaces and the coupling surfaces of the electronic states of neutral B{sub 7} originating from each of the three isomers. A diabatic electronic ansatz is employed and the nuclear dynamics is studied both by time-independent and time-dependent quantum mechanical methods. Both agreements and discrepancies of the theoretical results with the experimental findings are discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Structural basis of HIV inhibition by translocation-defective RT inhibitor 4'-ethynyl-2-fluoro-2'-deoxyadenosine (EFdA)

4'-Ethynyl-2-fluoro-2'-deoxyadenosine (EFdA) is the most potent nucleoside analog inhibitor of HIV reverse transcriptase (RT). It retains a 3'-OH yet acts as a chain-terminating agent by diminishing translocation from the pretranslocation nucleotide-binding site (N site) to the posttranslocation primer-binding site (P site). Also, facile misincorporation of EFdA-monophosphate (MP) results in difficult-to-extend mismatched primers. To understand the high potency and unusual inhibition mechanism of EFdA, we solved RT crystal structures (resolutions from 2.4 to 2.9 Å) that include inhibition intermediates ( i ) before inhibitor incorporation (catalytic complex, RT/DNA/EFdA-triphosphate), ( ii ) after incorporation of EFdA-MP followed by dT-MP (RT/DNA EFdA-MP P • dT-MP N ), or ( iii ) after incorporation of two EFdA-MPs (RT/DNA EFdA-MP P • EFdA-MP N ); ( iv ) the latter was also solved with EFdA-MP mismatched at the N site (RT/DNA EFdA-MP P • EFdA-MP *N ). We report that the inhibition mechanism and potency of EFdA stem from interactions of its 4'-ethynyl at a previously unexploited conserved hydrophobic pocket in the polymerase active site. Furthermore, the high resolution of the catalytic complex structure revealed a network of ordered water molecules at the polymerase active site that stabilize enzyme interactions with nucleotide and DNA substrates. Finally, decreased translocation results from favorable interactions of primer-terminating EFdA-MP at the pretranslocation site and unfavorable posttranslocation interactions that lead to observed localized primer distortions.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1975

Experiences in using modal synthesis within project requirements

Modal synthesis methods were developed for use by engineers for cost-effective solutions of large structural dynamics problems. Different methods were proposed by various investigators based upon comparative solutions of relatively simple structures using different forms of displacement functions. The application of modal synthesis methods to a large complex structure in a project environment is described. The considerations include analysis, hardware interfaces, schedules, tests, resources, and other project requirements. Good technical results were obtained through the use of an integrated analysis/test modal synthesis on both substructures and systems.

Garba, J. A.↗
DOE OSTI2019

Atomic-Scale Understanding of Structure and Properties of Complex Pyrophosphate Crystals by First-Principles Calculations

The electronic structure and mechanical and optical properties of five pyrophosphate crystals with very complex structures are studied by first principles density functional theory calculations. The results show the complex interplay of the minor differences in specific local structures and compositions can result in large differences in reactivity and interaction that are rare in other classes of inorganic crystals. These are discussed by dividing the pyrophosphate crystals into three structural units. H 2 P 2 O 7 is the most important and dominating unit in pyrophosphates. The other two are the influential cationic group with metals and water molecules. The strongest P-O bond in P 2 O 5 is the strongest bond for crystal cohesion, but O-H and N-H bonds also play an important part. Different type of bonding between O and H atoms such as O-H, hydrogen bonding, and bridging bonds are present. Metallic cations such as Mg, Zn, and Cu form octahedral bonding with O. The water molecule provides the unique H∙∙∙O bonds, and metallic elements can influence the structure and bonding to a certain extent. The two Cu-containing phosphates show the presence of narrow metallic bands near the valence band edge. All this complex bonding affects their physical properties, indicating that fundamental understanding remains an open question.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2014

Structural and dynamical studies of acid-mediated conversion in amorphous-calcium-phosphate based dental composites

Our objective was to investigate the complex structural and dynamical conversion process of the amorphous-calcium-phosphate (ACP)-to-apatite transition in ACP based dental composite materials. Composite disks were prepared using zirconia hybridized ACP fillers (0.4 mass fraction) and photo-activated Bis-GMA/TEGDMA resin (0.6 mass fraction). We performed an investigation of the solution-mediated ACP-to-apatite conversion mechanism in controlled acidic aqueous environment with in situ ultra-small angle X-ray scattering based coherent X-ray photon correlation spectroscopy and ex situ X-ray diffraction, as well as other complementary techniques. We established that the ACP-to-apatite conversion in ACP composites is a two-step process, owing to the sensitivity to local structural changes provided by coherent X-rays. Initially, ACP undergoes a local microstructural rearrangement without losing its amorphous character. We established the catalytic role of the acid and found the time scale of this rearrangement strongly depends on the pH of the solution, which agrees with previous findings about ACP without the polymer matrix being present. In the second step, ACP is converted to an apatitic form with the crystallinity of the formed crystallites being poor. Separately, we also confirmed that in the regular Zr-modified ACP the rate of ACP conversion to hydroxyapatite is slowed significantly compared to unmodified ACP, which is beneficial for targeted slow release of functional calcium and phosphate ions from dental composite materials. Significantly, for the first time, we were able to follow the complete solution-mediated transition process from ACP to apatite in this class of dental composites in a controlled aqueous environment. A two-step process, suggested previously, was conclusively identified.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Uranyl/12-crown-4 Ether Complexes and Derivatives: Structural Characterization and Isomeric Differentiation

The following gas-phase uranyl/12-crown-4 (12C4) complexes were synthesized by electrospray ionization: [UO 2 (12C4) 2 ] 2+ and [UO 2 (12C4) 2 (OH)] + . Collision-induced dissociation (CID) of the dication resulted in [UO 2 (12C4-H)] + (12C4-H is a 12C4 that has lost one H), which spontaneously adds water to yield [UO 2 (12C4-H)(H 2 O)] + . The latter has the same composition as complex [UO 2 (12C4)(OH)] + produced by CID of [UO 2 (12C4) 2 (OH)] + but exhibits different reactivity with water. The postulated structures as isomeric [UO 2 (12C4-H)(H 2 O)] + and [UO 2 (12C4)(OH)] + were confirmed by comparison of infrared multiphoton dissociation (IRMPD) spectra with computed spectra. The structure of [UO 2 (12C4-H)] + corresponds to cleavage of a C-O bond in the 12C4 ring, with formation of a discrete U-O eq bond and equatorial coordination by three intact ether moieties. Comparison of IRMPD and computed IR spectra furthermore enabled assignment of the structures of the other complexes. Theoretical studies of the chemical bonding features of the complexes provide an understanding of their stabilities and reactivities. Finally, the results reveal bonding and structures of the uranyl/12C4 complexes and demonstrate the synthesis and identification of two different isomers of gas-phase uranyl coordination complexes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Controlling superconductivity of CeIrIn 5 microstructures by substrate selection

Superconductor/metal interfaces are usually fabricated in heterostructures that join these dissimilar materials. A conceptually different approach has recently exploited the strain sensitivity of heavy-fermion superconductors, selectively transforming regions of the crystal into the metallic state by strain gradients. The strain is generated by differential thermal contraction between the sample and the substrate. Here, we present an improved finite-element model that reliably predicts the superconducting transition temperature in CeIrIn 5 even in complex structures. Different substrates are employed to tailor the strain field into the desired shapes. Using this approach, both highly complex and strained as well as strain-free microstructures are fabricated to validate the model. This enables a high degree of control over the microscopic strain fields and forms the basis for more advanced structuring of superconductors as in Josephson junctions yet also finds natural use cases in any material class in which a modulation of the physical properties on a chip is desirable.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Structural Emergence in Particle Dispersions

Particle dispersions, such as pigment-based inks, comprise weakly bound, milled nanoparticles. The properties of these pigments depend on both their chemical composition and a rather complex structural hierarchy which emerges from these dispersions. The emergence of structure under semidilute conditions is related to the structure of the dilute particles, the particle spacing (mesh size), processing history, and the interaction potential. Kinetic simulations could predict such emergence using these input parameters. In this paper, organic pigments are studied as an example of the importance of emergent structure to predict properties such as brilliance and opacity. Organic pigments are used to impart color to commercial inks, plastics, coatings, and cosmetics. In many cases, dilute pigments are mass fractal structures consisting of aggregated nanoparticles held together by weak van der Waals forces. In water, surfactant is added to create a pigment dispersion (an ink). The final properties of a pigment emerge from a complex interplay between aggregation and dispersion of aggregates as a function of concentration. Samples of the organic pigment yellow 14, PY14, were milled to four primary particle sizes to study the effect on structural emergence. The interaction between surfactant-stabilized PY14 aggregates in an aqueous medium was quantified by the second virial coefficient, A 2 , which reflects long-range interactions. The degree of aggregation is associated with short-range attractive interactions between primary particles. In this series of pigments, the degree of aggregation increases dramatically with reduction in primary particle size. Concurrently, the second-order virial coefficient, A 2 , increases reflecting stronger long-range repulsive interactions with particle size. Structural emergence can be understood through the percolation concentration and the filler mesh size. A 2 is translated into a repulsive interaction potential for use in dissipative particle dynamics simulations to enable predictive modeling. Furthermore, this description of the interactions between dispersed pigment aggregates allows for a more scientific and predictive approach to understand structural emergence.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Fundamentals of Hydrogen Solubility in Calcium-Alumino-Silicate Molten Fluxes Containing NaF

The effect of the NaF and CaO/SiO{sub 2} ratio (mass percentage ratio) on hydrogen solubility in a CaO-SiO{sub 2}-Al{sub 2}O{sub 3}-NaF system was studied and correlated to the structural units of the molten flux. Fourier transformed infrared, Raman, and X-ray photoelectron spectroscopy analyses were used to evaluate the structural units with NaF additions and various CaO/SiO{sub 2} ratios. At a CaO/SiO{sub 2} ratio of 0.8, the incorporated-hydroxyl dissolution mechanism is dominant, whereas the free-hydroxyl mechanism is pronounced at higher CaO/SiO{sub 2} ratio. At low NaF contents, the hydrogen solubility as a function of the CaO/SiO{sub 2} ratio showed a parabolic trend with a minimum typical of a change from incorporated- to a free-hydroxyl dissolution mechanism. The addition of network-modifying NaF depolymerizes the structural units of the flux, reducing the available sites for incorporated-hydroxyl groups. The hydrogen solubility behavior in the flux system correlates well with the structural analysis, where a high NaF content and CaO/SiO{sub 2} ratio are shown to depolymerize the complex structural units of the molten flux.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Response of Simple, Model Systems to Extreme Conditions

The focus of the research was on the application of high-pressure/high-temperature techniques, together with intense energetic ion beams, to the study of the behavior of simple oxide systems (e.g., SiO 2 , GeO 2 , CeO 2 , TiO 2 , HfO 2 , SnO 2 , ZnO and ZrO 2 ) under extreme conditions. These simple stoichiometries provide unique model systems for the analysis of structural responses to pressure up to and above 1 Mbar, temperatures of up to several thousands of kelvin, and the extreme energy density generated by energetic heavy ions (tens of keV/atom). The investigations included systematic studies of radiation- and pressure-induced amorphization of high P-T polymorphs. By studying the response of simple stoichiometries that have multiple structural “outcomes”, we have established the basic knowledge required for the prediction of the response of more complex structures to extreme conditions. We especially focused on the amorphous state and characterized the different non-crystalline structure-types that result from the interplay of radiation and pressure. For such experiments, we made use of recent technological developments, such as the perforated diamond-anvil cell and in situ investigation using synchrotron x-ray sources. We have been particularly interested in using extreme pressures to alter the electronic structure of a solid prior to irradiation. We expected that the effects of modified band structure would be evident in the track structure and morphology, information which is much needed to describe theoretically the fundamental physics of track-formation. Finally, we investigated the behavior of different simple-oxide, composite nanomaterials (e.g., uncoated nanoparticles vs. core/shell systems) under coupled, extreme conditions. This provided insight into surface and boundary effects on phase stability under extreme conditions.

36 MATERIALS SCIENCE↗
NASA NTRS1972

Computerized multilevel analysis for multilayered fiber composites

A FORTRAN 4 computer code for the micromechanics, macromechanics, and laminate analysis of multilayered fiber composite structural components is described. The code can be used either individually or as a subroutine within a complex structural analysis/synthesis program. The inputs to the code are constituent materials properties, composite geometry, and loading conditions. The outputs are various properties for ply and composite; composite structural response, including bending-stretching coupling; and composite stress analysis, including comparisons with failure criteria for combined stress. The code was used successfully in the analysis and structural synthesis of flat panels, in the buckling analysis of flat panels, in multilayered composite material failure studies, and lamination residual stresses analysis.

Chamis, C. C.↗
NASA NTRS1972

Computerized multilevel analysis for multilayered fiber composites.

A FORTRAN IV computer code for the micromechanics, macromechanics, and laminate analysis of multilayered fiber composite structural components is described. The code can be used either individually or as a subroutine within a complex structural analysis/synthesis program. The inputs to the code are constituent materials properties, composite geometry, and loading conditions. The outputs are various properties for ply and composite; composite structural response, including bending-stretching coupling; and composite stress analysis, including comparisons with failure criteria for combined stress. The code was used successfully in the analysis and structural synthesis of flat panels, in the buckling analysis of flat panels, in multilayered composite material failure studies, and lamination residual stresses analysis.

Chamis, C. C.↗
NASA NTRS1980

Fabrication of a graphite/epoxy composite leading edge for laminar flow control

Lockheed, under NASA contract, has recently completed the first phase of a program to evaluate laminar flow control concepts for transport aircraft. Achievement of laminar flow over a wing surface requires a system of slots, metering holes, ducts and pumps to be used to remove the turbulent air adjacent to the surface. This requirement poses severe restrictions on conventional metallic structure. Graphite/epoxy composite with its unique properties appears to be the material that might solve the very complex structural problems associated with a laminar flow control aircraft. A six-foot span graphite/epoxy test article incorporating provisions for leading edge cleaning, deicing and laminar flow control was designed, fabricated and tested.

Beall, R. T.↗
NASA NTRS1984

Noise path identification using face-to-face and side-by-side microphone arrangements

In large complex structures, with several major sound transmission paths and high levels of background noise, it can be a complex task to locate and rank the contribution of an individual sound transmission path. The two microphone acoustic intensity techniques are investigated as a tool for path identification. Laboratory tests indicate that, if the intensity transmitted through a particular section of the fuselage is measured in the presence and absence of flanking paths using the face to face and side by side microphone arrangements, then no significant difference exists between the two measured intensities if the face to face microphone arrangement is used. However, if the side by side arrangement is used, then considerable difference exists between the two measured intensities.

Atwal, M.↗
NASA NTRS1986

A continuous record of tectonic evolution from 3.5 Ga to 2.6 Ga in Swaziland and northern Natal

The approx. 3.5 Ga-old bimodal suite underlying an extensive area in southwestern Swaziland comprises the oldest-dated sialic rocks in the Kaapvaal structural province. The suite consists of leucocratic, layered tonalitic-trondhjemitic gneisses and amphibolites characterized by the effects of repeated high strains. This suite is considered to represent a sialic basement on which metavolcanic and metasedimentary rocks, now preserved as scattered greenstone remnants, accumulated. Direct evidence to confirm this temporal relationship is lacking, but structural data from the Dwalile, Assegaai and Commondale areas indicate that (1) the bimodal gneisses experienced a complex structural history prior to the first recognizable deformation in the supracrustal rocks (i.e., D1 in the supracrustals is equivalent to Dn + 1 in the gneisses) and (2) scattered remnants of the Dwalile rocks infolded with the bimodal suite structurally overlie the gneisses and are preserved in synformal keels. Significant proportions of metaquartzites and metapelites are present in the Assegaai greenstone sequence, the presence of which implies the existence of felsic crust in the source area from which these sediments were derived, a conclusion that is consistent with the structural data.

Hunter, D. R.↗
NASA NTRS1992

Structural system reliability calculation using a probabilistic fault tree analysis method

The development of a new probabilistic fault tree analysis (PFTA) method for calculating structural system reliability is summarized. The proposed PFTA procedure includes: developing a fault tree to represent the complex structural system, constructing an approximation function for each bottom event, determining a dominant sampling sequence for all bottom events, and calculating the system reliability using an adaptive importance sampling method. PFTA is suitable for complicated structural problems that require computer-intensive computer calculations. A computer program has been developed to implement the PFTA.

Torng, T. Y.↗
NASA NTRS1990

Spacecraft dynamics characterization and control system failure detection

Two important aspects of the control of large space structures are studied: the modeling of deployed or erected structures including nonlinear joint characteristics; and the detection and isolation of failures of the components of control systems for large space structures. The emphasis in the first task is on efficient representation of the dynamics of large and complex structures having a great many joints. The initial emphasis in the second task is on experimental evaluation of FDI methodologies using ground-based facilities in place at NASA Langley Research Center and Marshall Space Flight Center. The progress to date on both research tasks is summarized.

Vandervelde, Wallace E.↗