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At least 1,783 records · Page 99

ABCD2 identifies a subclass of peroxisomes in mouse adipose tissue

Highlights: • We examined the D2 localization and the proteome of D2-containing compartment in mouse adipose tissue. • We confirmed the presence of D2 on a subcellular compartment that has typical structure as a microperoxisome. • We demonstrated the scarcity of peroxisome markers on D2-containing compartment. • The D2-containing compartment may be a subpopulation of peroxisome in mouse adipose tissue. • Proteomic data suggests potential association between D2-containing compartment and mitochondria and ER. - Abstract: ATP-binding cassette transporter D2 (D2) is an ABC half transporter that is thought to promote the transport of very long-chain fatty acyl-CoAs into peroxisomes. Both D2 and peroxisomes increase during adipogenesis. Although peroxisomes are essential to both catabolic and anabolic lipid metabolism, their function, and that of D2, in adipose tissues remain largely unknown. Here, we investigated the D2 localization and the proteome of D2-containing organelles, in adipose tissue. Centrifugation of mouse adipose homogenates generated a fraction enriched with D2, but deficient in peroxisome markers including catalase, PEX19, and ABCD3 (D3). Electron microscopic imaging of this fraction confirmed the presence of D2 protein on an organelle with a dense matrix and a diameter of ∼200 nm, the typical structure and size of a microperoxisome. D2 and PEX19 antibodies recognized distinct structures in mouse adipose. Immunoisolation of the D2-containing compartment confirmed the scarcity of PEX19 and proteomic profiling revealed the presence of proteins associated with peroxisome, endoplasmic reticulum (ER), and mitochondria. D2 is localized to a distinct class of peroxisomes that lack many peroxisome proteins, and may associate physically with mitochondria and the ER.

60 APPLIED LIFE SCIENCES↗

Discovery of a second narrow absorption feature in the near-infrared spectrum of Io

A high resolution survey of the near-IR reflectance spectrum of Io has shown a sharp absorption feature centered at 5045 +/- 1/cm; this feature is not present in laboratory spectra of dilute CO2 in a matrix. Since the spectrum of cold H2S ice crystals exhibits structure near this wavelength, it is suggested that either (1) the difference in width between this feature and that of the much broader Ionian H2S ice may be due to the presence of different phases of ice at different temperatures, so that these are emphasized in the different spectral regions, or (2) H2S is trapped in an SO2 matrix.

Lester, D. F.↗

Validated Feasibility Study of Integrally Stiffened Metallic Fuselage Panels for Reducing Manufacturing Costs: Cost Assessment of Manufacturing/Design Concepts

The objective of the Integral Airframe Structures (IAS) program was to demonstrate, for an integrally stiffened structural concept, performance and weight equal to "built-up" structure with lower manufacturing cost. This report presents results of the cost assessment for several design configuration/manufacturing method combinations. The attributes of various cost analysis models were evaluated and COSTRAN selected for this study. A process/design cost evaluation matrix was developed based on material, forming, machining, and assembly of structural sub-elements and assembled structure. A hybrid design, made from high-speed machined extruded frames that are mechanically fastened to high-speed machined plate skin/stringer panels, was identified as the most cost-effective manufacturing solution. Recurring labor and material costs of the hybrid design are up to 61 percent less than the current built-up technology baseline. This would correspond to a total cost reduction of $1.7 million per ship set for a 777-sized airplane. However, there are important outstanding issues with regard to the cost of capacity of high technology machinery, and the ability to cost-effectively provide surface finish acceptable to the commercial aircraft industry. The projected high raw material cost of large extrusions also played an important role in the trade-off between plate and extruded concepts.

Metschan, S.↗

Linear and nonlinear dynamic analysis of redundant load path bearingless rotor systems

The bearingless rotorcraft offers reduced weight, less complexity and superior flying qualities. Almost all the current industrial structural dynamic programs of conventional rotors which consist of single load path rotor blades employ the transfer matrix method to determine natural vibration characteristics because this method is ideally suited for one dimensional chain like structures. This method is extended to multiple load path rotor blades without resorting to an equivalent single load path approximation. Unlike the conventional blades, it isk necessary to introduce the axial-degree-of-freedom into the solution process to account for the differential axial displacements in the different load paths. With the present extension, the current rotor dynamic programs can be modified with relative ease to account for the multiple load paths without resorting to the equivalent single load path modeling. The results obtained by the transfer matrix method are validated by comparing with the finite element solutions. A differential stiffness matrix due to blade rotation is derived to facilitate the finite element solutions.

Murthy, V. R.↗

Current Computational Challenges for CMC Processes, Properties, and Structures

In comparison to current state-of-the-art metallic alloys, ceramic matrix composites (CMC) offer a variety of performance advantages, such as higher temperature capability (greater than the approx.2100 F capability for best metallic alloys), lower density (approx.30-50% metal density), and lower thermal expansion. In comparison to other competing high-temperature materials, CMC are also capable of providing significantly better static and dynamic toughness than un-reinforced monolithic ceramics and significantly better environmental resistance than carbon-fiber reinforced composites. Because of these advantages, NASA, the Air Force, and other U.S. government agencies and industries are currently seeking to implement these advanced materials into hot-section components of gas turbine engines for both propulsion and power generation. For applications such as these, CMC are expected to result in many important performance benefits, such as reduced component cooling air requirements, simpler component design, reduced weight, improved fuel efficiency, reduced emissions, higher blade frequencies, reduced blade clearances, and higher thrust. Although much progress has been made recently in the development of CMC constituent materials and fabrication processes, major challenges still remain for implementation of these advanced composite materials into viable engine components. The objective of this presentation is to briefly review some of those challenges that are generally related to the need to develop physics-based computational approaches to allow CMC fabricators and designers to model (1) CMC processes for fiber architecture formation and matrix infiltration, (2) CMC properties of high technical interest such as multidirectional creep, thermal conductivity, matrix cracking stress, damage accumulation, and degradation effects in aggressive environments, and (3) CMC component life times when all of these effects are interacting in a complex stress and service environment. To put these computational issues in perspective, the various modeling needs within these three areas are briefly discussed in terms of their technical importance and their key controlling mechanistic factors as we know them today. Emphasis is placed primarily on the SiC/SiC ceramic composite system because of its higher temperature capability and enhanced development within the CMC industry. A brief summary is then presented concerning on-going property studies aimed at addressing these CMC modeling needs within NASA in terms of their computational approaches and recent important results. Finally an overview perspective is presented on those key areas where further CMC computational studies are needed today to enhance the viability of CMC structural components for high-temperature applications.

DiCarlo, James↗

Study of structural modification of PVA by incorporating Ag nanoparticles

Nanocomposites of PVA with Ag nanoparticles dispersed in it were synthesized using solution casting method. The morphology and size distribution of Ag nanoparticles embedded in PVA matrix were obtained by transmission electron microscopy (TEM) and Field emission scanning electron microscopy (FE-SEM). Raman spectroscopy was used to examine structural changes taking place inside polyvinyl alcohol (PVA) matrix due to incorporation of Ag nanoparticle. Raman analysis indicates that Ag nanoparticles interact with PVA through H-bonding.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Structural characterization of a non-heme iron active site in zeolites that hydroxylates methane

Significance Understanding the structure of iron active sites that form in zeolites is critical to understanding the extreme reactivity of Fe-zeolite catalysts, which show promise in important industrial applications. This study defines the geometric structure of an Fe-zeolite active site that cleaves the inert C–H bond of methane at room temperature to form methanol. The high reactivity of this site derives from a constrained coordination geometry enforced by the rigid matrix of the catalyst. This insight into the relationship between catalyst structure and function is an important step toward cost-effective methanol fuels and chemical feedstocks derived from natural gas.

36 MATERIALS SCIENCE↗

Structure and dynamics of H{sub 2}O vis-á-vis phenylalanine recognition at a DPPC lipid membrane via interfacial H-bond types: Insights from polarized FT-IRRAS and ADMP simulations

Preferential and enantioselective interactions of L-/D-Phenylalanine (L-Phe and D-Phe) and butoxycarbonyl-protected L-/D-Phenylalanine (LPA and DPA) as guest with 1,2-dipalmitoyl-sn-glycero-3-phosphocholine (L-DPPC) as host were tapped by using real time Fourier transform infrared reflection absorption spectroscopy (FT-IRRAS). Polarization-modulated FT-IRRAS of DPPC monolayers above the phenylalanine modified subphases depicted fine structure/conformation differences under considerations of controlled 2D surface pressure. Selective molecular recognition of D-enantiomer over L-enantiomer driven by the DPPC head group via H-bonding and electrostatic interactions was evident spectroscopically. Accordingly, binding constants (K) of 145, 346, 28, and 56 M{sup −1} for LPA, DPA, L-Phe, and D-Phe, respectively, were estimated. The real time FT-IRRAS water bands were strictly conformation sensitive. The effect of micro-solvation on the structure and stability of the 1:1 diastereomeric L-lipid⋯, LPA/DPA and L-lipid⋯, (L/D)-Phe adducts was investigated with the aid of Atom-centered Density Matrix Propagation (ADMP), a first principle quantum mechanical molecular dynamics approach. The phosphodiester fragment was the primary site of hydration where specific solvent interactions were simulated through single- and triple- “water-phosphate” interactions, as water cluster’s “tetrahedral dice” to a “trimeric motif” transformation as a partial de-clusterization was evident. Under all the hydration patterns considered in both static and dynamic descriptions of density functional theory, L-lipid/D-amino acid enantiomer adducts continued to be stable structures while in dynamic systems, water rearranged without getting “squeezed-out” in the process of recognition. In spite of the challenging computational realm of this multiscale problem, the ADMP simulated molecular interactions complying with polarized vibrational spectroscopy unraveled a novel route to chiral recognition and interfacial water structure.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Epoxy elastomers reinforced with functionalized multi-walled carbon nanotubes as stimuli-responsive shape memory materials

In this work, the incorporation of multiwalled carbon nanotubes (MWCNT) into epoxy-based elastomers was carried out in order to obtain nanocomposite systems with shape memory effect. For the preparation of elastomeric matrices, p-bis(2,3-epoxypropoxy)-α-methylstilbene (DOMS) was cured with sebacic acid. DOMS was synthesized in our laboratory and it is characterized by a rigid-rod, potentially liquid crystalline structure. A lightly cross-linked liquid crystalline elastomer was obtained. As for nanocomposites, variable amounts (0.75, 1.50, 3.0, 6.0, 12.0 wt.%) of COOH-MWCNTs were employed. In order to improve the nanotubes dispersibility and the interfacial adhesion with the epoxy matrix, an optimized two-step procedure was developed, which consisted in grafting the epoxy monomer onto the nanotube surface and then curing it in presence of crosslinking agent. DOMS-functionalized MWCNT were characterized through solvent dispersion experiments, FTIR spectroscopy and TGA analysis, which demonstrated the occurred covalent functionalization of the nanotubes with the epoxy monomers. The morphological analysis through electron microscopy demonstrated that this was an efficient strategy to improve the dispersion of nanotubes within the matrix. The second part of the work was devoted to the structural, thermal, mechanical and electric characterization of elastomeric nanocomposites. The results indicated a general improvement of properties of nanocomposites. Also, independently of the nanotube content, a smectic phase formed. Shape memory features of LC systems were also evaluated. It was demonstrated the shape could be recovered through heating, solvent immersion, as well as upon the application of an electrical field.

36 MATERIALS SCIENCE↗

Unified formulation of dynamics for serial rigid multibody systems

There has been a growing interest in the development of new and efficient algorithms for multibody dynamics in recent years. Serial rigid multibody systems form the basic subcomponents of general multibody systems, and a variety of algorithms to solve the serial chain forward dynamics problem have been proposed. In this paper, the economy of representation and analysis tools provided by the spatial operator algebra are used to clarify the inherent structure of these algorithms, to identify those that are similar, and to study the relationships among the ones that are distinct. For the purposes of this study, the algorithms are categorized into three classes: algorithms that require the explicit computation of the mass matrix, algorithms that are completely recursive in nature, and algorithms of intermediate complexity. In addition, alternative factorizations for the mass matrix and closed form expressions for its inverse are derived. These results provide a unifying perspective, within which these diverse dynamics algorithms arise naturally as a consequence of a progressive exploitation of the structure of the mass matrix.

Jain, Abhinandan↗

Proximity Effect in a Superconducting Triplet Spin Valve S1/F1/S2/F2

Сritical temperatures of multilayer structures of the superconductor/ferromagnet/ferromagnet (S/F/F) type are obtained using the matrix method for solving the linearized Usadel equations. The influence of an additional superconductor layer on the effects of a three-layer spin valve is considered. The possibility of increasing the efficiency of the spin valve modes with an additional superconducting layer S in the place of the layer N is discussed in comparison with an additional normal layer in the S/F/N/F structure.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Explicit formula for the Holevo bound for two-parameter qubit-state estimation problem

The main contribution of this paper is to derive an explicit expression for the fundamental precision bound, the Holevo bound, for estimating any two-parameter family of qubit mixed-states in terms of quantum versions of Fisher information. The obtained formula depends solely on the symmetric logarithmic derivative (SLD), the right logarithmic derivative (RLD) Fisher information, and a given weight matrix. This result immediately provides necessary and sufficient conditions for the following two important classes of quantum statistical models; the Holevo bound coincides with the SLD Cramér-Rao bound and it does with the RLD Cramér-Rao bound. One of the important results of this paper is that a general model other than these two special cases exhibits an unexpected property: the structure of the Holevo bound changes smoothly when the weight matrix varies. In particular, it always coincides with the RLD Cramér-Rao bound for a certain choice of the weight matrix. Several examples illustrate these findings.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Novel Defense Mechanisms in the Armor of the Scales of the “Living Fossil” Coelacanth Fish

In this work, experiments and analysis revealing the unique defense mechanisms of the coelacanth, a lobe-finned fish termed a “living fossil”, are reported, as it was considered to be extinct until 1938, but extant for 400 million years. Additionally, this defense is provided by primitive elasmoid scales having a rare double-twisted Bouligand structure of lamellae which provides extraordinary resistance to deformation without failure. Distinct from other elasmoid scales, the collagen fibrils in the coelacanth fish scales form bundles which are embedded in a matrix comprising fibers arranged perpendicular to the layered (double-twisted Bouligand) structure that provide added rigidity and resistance to deformation. Using in situ synchrotron small-angle X-ray scattering during uniaxial tensile testing, the deformation mechanisms of the collagen are identified in terms of fibril stretching, reorientation, sliding, bending, and delamination. The unique structure of the coelacanth scales, distinct from modern elasmoid scales such as the carp, provides a variety of mechanisms to arrest cracking, making it an outstanding damage-tolerant material to resist predator attacks.

36 MATERIALS SCIENCE↗

Scaling up the Single Transducer Thickness-Independent Ultrasonic Imaging Method for Accurate Characterization of Microstructural Gradients in Monolithic and Composite Tubular Structures

Ultrasonic velocity/time-of-flight imaging that uses back surface reflections to gauge volumetric material quality is highly suited for quantitative characterization of microstructural gradients including those due to pore fraction, density, fiber fraction, and chemical composition variations. However, a weakness of conventional pulse-echo ultrasonic velocity/time-of-flight imaging is that the image shows the effects of thickness as well as microstructural variations unless the part is uniformly thick. This limits this imaging method's usefulness in practical applications. Prior studies have described a pulse-echo time-of-flight-based ultrasonic imaging method that requires using a single transducer in combination with a reflector plate placed behind samples that eliminates the effect of thickness variation in the image. In those studies, this method was successful at isolating ultrasonic variations due to material microstructure in plate-like samples of silicon nitride, metal matrix composite, and polymer matrix composite. In this study, the method is engineered for inspection of more complex-shaped structures-those having (hollow) tubular/curved geometry. The experimental inspection technique and results are described as applied to (1) monolithic mullite ceramic and polymer matrix composite 'proof-of-concept' tubular structures that contain machined patches of various depths and (2) as-manufactured monolithic silicon nitride ceramic and silicon carbide/silicon carbide composite tubular structures that might be used in 'real world' applications.

Roth, Don J.↗

ELSI — An open infrastructure for electronic structure solvers

Routine applications of electronic structure theory to molecules and periodic systems need to compute the electron density from given Hamiltonian and, in case of non-orthogonal basis sets, overlap matrices. System sizes can range from few to thousands or, in some examples, millions of atoms. Different discretization schemes (basis sets) and different system geometries (finite non-periodic vs. infinite periodic boundary conditions) yield matrices with different structures. The ELectronic Structure Infrastructure (ELSI) project provides an open-source software interface to facilitate the implementation and optimal use of high-performance solver libraries covering cubic scaling eigensolvers, linear scaling density-matrix-based algorithms, and other reduced scaling methods in between. In this paper, we present recent improvements and developments inside ELSI, mainly covering (1) new solvers connected to the interface, (2) matrix layout and communication adapted for parallel calculations of periodic and/or spin-polarized systems, (3) routines for density matrix extrapolation in geometry optimization and molecular dynamics calculations, and (4) general utilities such as parallel matrix I/O and JSON output. The ELSI interface has been integrated into four electronic structure code projects (DFTB+, DGDFT, FHI-aims, SIESTA), allowing us to rigorously benchmark the performance of the solvers on an equal footing. Based on results of a systematic set of large-scale benchmarks performed with Kohn–Sham density-functional theory and density-functional tight-binding theory, we identify factors that strongly affect the efficiency of the solvers, and propose a decision layer that assists with the solver selection process. As a result, we describe a reverse communication interface encoding matrix-free iterative solver strategies that are amenable, e.g., for use with planewave basis sets.

97 MATHEMATICS AND COMPUTING↗

Octahedral tilt transitions in the relaxor ferroelectric Na{sub 1/2}Bi{sub 1/2}TiO{sub 3}

The kinetics of octahedral tilt transitions in the lead-free relaxor material sodium bismuth titanate Na{sub 1/2}Bi{sub 1/2}TiO{sub 3} (NBT) is investigated by electronic structure calculations within density functional theory. Energy barriers for transitions between tetragonal, rhombohedral and orthorhombic tilts in cation configurations with [001]- and [111]-order on the A-sites are determined by nudged elastic band calculations. By tilting entire layers of octahedra simultaneously we find that the activation energy is lower for structures with 001-order compared to such with 111-order. The energetic coupling between differently tilted layers is, however, negligibly small. By introducing a single octahedral defect we create local tilt disorder and find that the deformation energy of the neighboring octahedra is less in a rhombohedral than in a tetragonal structure. By successively increasing the size of clusters of orthorhombic defects in a rhombohedral matrix with 001-order, we determine a critical cluster size of about 40 Å . Thus groups of about ten octahedra can be considered as nuclei for polar nanoregions, which are the cause of the experimentally observed relaxor behavior of NBT. - Graphical abstract: Nine orthorhombic oxygen octahedral tilt defects in a rhombohedral tilt configuration. - Highlights: • Chemical order influences energy barriers of octahedral tilt transitions. • The octahedral deformation energy is lower in rhombohedral phases. • Tilt defect clusters are more likely in rhombohedral structures. • Tilt defect clusters can act as nuclei for polar nanoregions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Frequency based localization of structural discrepancies

The intent of modal analysis is to develop a reliable model of a structure by working with the analytical and experimental modal properties of frequency, damping and mode shape. In addition to identifying these modal properties, it would be desirable to determine spatially which parts of the structure are modelled poorly or well. It is shown how the pattern of discrepancies in the analytical and experimental test values for the pole and the driving point zero frequencies of a structure can be linked to discrepancies in the mass or stiffness of the structural elements. The success of the procedure depends on the numerical conditioning of a modal reference matrix. Strategies to insure adequate numerical conditioning require a formulation which avoids geometric and energy storage symmetries of the structure, and ignores structural elements which contribute negligibly small potential or kinetic energy to the excited modes. Physical insight into the numerical conditioning problem is provided by a numerical example and by localization of a mass discrepancy in a real structure based on lab tests.

Shepard, G. D.↗

An advanced algorithm for construction of Integral Transport Matrix Method operators using accumulation of single cell coupling factors

The Integral Transport Matrix Method (ITMM) has been shown to be an effective method for solving the neutron transport equation in large domains on massively parallel architectures. In the limit of very large number of processors, the speed of the algorithm, and its suitability for unstructured meshes, i.e. other than an ordered Cartesian grid, is limited by the construction of four matrix operators required for obtaining the solution in each sub-domain. The existing algorithm used for construction of these matrix operators, termed the differential mesh sweep, is computationally expensive and was developed for a structured grid. This work proposes the use of a new algorithm for construction of these operators based on the construction of a single, fundamental matrix representing the transport of a particle along every possible path throughout the sub-domain mesh. Each of the operators is constructed by multiplying an element of this fundamental matrix by two factors dependent only upon the operator being constructed and on properties of the emitting and incident cells. The ITMM matrix operator construction time for the new algorithm is demonstrated to be shorter than the existing algorithm in all tested cases with both isotropic and anisotropic scattering considered. While also being a more efficient algorithm on a structured Cartesian grid, the new algorithm is promising in its geometric robustness and potential for being applied to an unstructured mesh, with the ultimate goal of application to an unstructured tetrahedral mesh on a massively parallel architecture. (authors)

97 MATHEMATICS AND COMPUTING↗