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Sample records for lattice block structures

  1. Superalloy Lattice Block Structures

    NASA Technical Reports Server (NTRS)

    Nathal, M. V.; Whittenberger, J. D.; Hebsur, M. G.; Kantzos, P. T.; Krause, D. L.

    2004-01-01

    Initial investigations of investment cast superalloy lattice block suggest that this technology will yield a low cost approach to utilize the high temperature strength and environmental resistance of superalloys in lightweight, damage tolerant structural configurations. Work to date has demonstrated that relatively large superalloy lattice block panels can be successfully investment cast from both IN-718 and Mar-M247. These castings exhibited mechanical properties consistent with the strength of the same superalloys measured from more conventional castings. The lattice block structure also accommodates significant deformation without failure, and is defect tolerant in fatigue. The potential of lattice block structures opens new opportunities for the use of superalloys in future generations of aircraft applications that demand strength and environmental resistance at elevated temperatures along with low weight.

  2. Determining the Mechanical Properties of Lattice Block Structures

    NASA Technical Reports Server (NTRS)

    Wilmoth, Nathan

    2013-01-01

    Lattice block structures and shape memory alloys possess several traits ideal for solving intriguing new engineering problems in industries such as aerospace, military, and transportation. Recent testing at the NASA Glenn Research Center has investigated the material properties of lattice block structures cast from a conventional aerospace titanium alloy as well as lattice block structures cast from nickel-titanium shape memory alloy. The lattice block structures for both materials were sectioned into smaller subelements for tension and compression testing. The results from the cast conventional titanium material showed that the expected mechanical properties were maintained. The shape memory alloy material was found to be extremely brittle from the casting process and only compression testing was completed. Future shape memory alloy lattice block structures will utilize an adjusted material composition that will provide a better quality casting. The testing effort resulted in baseline mechanical property data from the conventional titanium material for comparison to shape memory alloy materials once suitable castings are available.

  3. Mechanical Testing of IN718 Lattice Block Structures

    NASA Technical Reports Server (NTRS)

    Krause, David L.; Whittenberger, John D.; Kantzos, Pete T.; Hebsur, Mohan G.

    2002-01-01

    Lattice block construction produces a flat, structurally rigid panel composed of thin ligaments of material arranged in a three-dimensional triangulated truss-like structure. Low-cost methods of producing cast metallic lattice block panels are now available that greatly expand opportunities for using this unique material system in today's high-performance structures. Additional advances are being made in NASA's Ultra Efficient Engine Technology (UEET) program to extend the lattice block concept to superalloy materials. Advantages offered by this combination include high strength, light weight, high stiffness, and elevated temperature capabilities. Recently under UEET, the nickel-based superalloy Inconel 718 (IN718) was investment cast into lattice block panels with great success. To evaluate casting quality and lattice block architecture merit, individual ligaments, and structural subelement specimens were extracted from the panels. Tensile tests, structural compression, and bending strength tests were performed on these specimens. Fatigue testing was also completed for several bend test specimens. This paper first presents metallurgical and optical microscopy analysis of the castings. This is followed by mechanical test results for the tensile ligament tests and the subelement compression and bending strength tests, as well as for the fatigue tests that were performed. These tests generally showed comparable properties to base IN718 with the same heat treatment, and they underscored the benefits offered by lattice block materials. These benefits might be extended with improved architecture such as face sheets.

  4. Initial Mechanical Testing of Superalloy Lattice Block Structures Conducted

    NASA Technical Reports Server (NTRS)

    Krause, David L.; Whittenberger, J. Daniel

    2002-01-01

    The first mechanical tests of superalloy lattice block structures produced promising results for this exciting new lightweight material system. The testing was performed in-house at NASA Glenn Research Center's Structural Benchmark Test Facility, where small subelement-sized compression and beam specimens were loaded to observe elastic and plastic behavior, component strength levels, and fatigue resistance for hundreds of thousands of load cycles. Current lattice block construction produces a flat panel composed of thin ligaments arranged in a three-dimensional triangulated trusslike structure. Investment casting of lattice block panels has been developed and greatly expands opportunities for using this unique architecture in today's high-performance structures. In addition, advances made in NASA's Ultra-Efficient Engine Technology Program have extended the lattice block concept to superalloy materials. After a series of casting iterations, the nickel-based superalloy Inconel 718 (IN 718, Inco Alloys International, Inc., Huntington, WV) was successfully cast into lattice block panels; this combination offers light weight combined with high strength, high stiffness, and elevated-temperature durability. For tests to evaluate casting quality and configuration merit, small structural compression and bend test specimens were machined from the 5- by 12- by 0.5-in. panels. Linear elastic finite element analyses were completed for several specimen layouts to predict material stresses and deflections under proposed test conditions. The structural specimens were then subjected to room-temperature static and cyclic loads in Glenn's Life Prediction Branch's material test machine. Surprisingly, the test results exceeded analytical predictions: plastic strains greater than 5 percent were obtained, and fatigue lives did not depreciate relative to the base material. These assets were due to the formation of plastic hinges and the redundancies inherent in lattice block construction

  5. Structural Benchmark Testing of Superalloy Lattice Block Subelements Completed

    NASA Technical Reports Server (NTRS)

    2004-01-01

    Superalloy lattice block panels, which are produced directly by investment casting, are composed of thin ligaments arranged in three-dimensional triangulated trusslike structures (see the preceding figure). Optionally, solid panel face sheets can be formed integrally during casting. In either form, lattice block panels can easily be produced with weights less than 25 percent of the mass of a solid panel. Inconel 718 (IN 718) and MarM-247 superalloy lattice block panels have been developed under NASA's Ultra-Efficient Engine Technology Project and Higher Operating Temperature Propulsion Components Project to take advantage of the superalloys' high strength and elevated temperature capability with the inherent light weight and high stiffness of the lattice architecture (ref. 1). These characteristics are important in the future development of turbine engine components. Casting quality and structural efficiency were evaluated experimentally using small beam specimens machined from the cast and heat treated 140- by 300- by 11-mm panels. The matrix of specimens included samples of each superalloy in both open-celled and single-face-sheet configurations, machined from longitudinal, transverse, and diagonal panel orientations. Thirty-five beam subelements were tested in Glenn's Life Prediction Branch's material test machine at room temperature and 650 C under both static (see the following photograph) and cyclic load conditions. Surprisingly, test results exceeded initial linear elastic analytical predictions. This was likely a result of the formation of plastic hinges and redundancies inherent in lattice block geometry, which was not considered in the finite element models. The value of a single face sheet was demonstrated by increased bending moment capacity, where the face sheet simultaneously increased the gross section modulus and braced the compression ligaments against early buckling as seen in open-cell specimens. Preexisting flaws in specimens were not a

  6. Superalloy Lattice Block Developed for Use in Lightweight, High-Temperature Structures

    NASA Technical Reports Server (NTRS)

    Hebsur, Mohan G.; Whittenberger, J. Daniel; Krause, David L.

    2003-01-01

    Successful development of advanced gas turbine engines for aircraft will require lightweight, high-temperature components. Currently titanium-aluminum- (TiAl) based alloys are envisioned for such applications because of their lower density (4 g/cm3) in comparison to superalloys (8.5 g/cm3), which have been utilized for hot turbine engine parts for over 50 years. However, a recently developed concept (lattice block) by JAMCORP, Inc., of Willmington, Massachusetts, would allow lightweight, high-temperature structures to be directly fabricated from superalloys and, thus, take advantage of their well-known, characterized properties. In its simplest state, lattice block is composed of thin ligaments arranged in a three dimensional triangulated trusslike configuration that forms a structurally rigid panel. Because lattice block can be fabricated by casting, correctly sized hardware is produced with little or no machining; thus very low cost manufacturing is possible. Together, the NASA Glenn Research Center and JAMCORP have extended their lattice block methodology for lower melting materials, such as Al alloys, to demonstrate that investment casting of superalloy lattice block is possible. This effort required advances in lattice block pattern design and assembly, higher temperature mold materials and mold fabrication technology, and foundry practice suitable for superalloys (ref. 1). Lattice block panels have been cast from two different Ni-base superalloys: IN 718, which is the most commonly utilized superalloy and retains its strength up to 650 C; and MAR M247, which possesses excellent mechanical properties to at least 1100 C. In addition to the open-cell lattice block geometry, same-sized lattice block panels containing a thin (1-mm-thick) solid face on one side have also been cast from both superalloys. The elevated-temperature mechanical properties of the open cell and face-sheeted superalloy lattice block panels are currently being examined, and the

  7. Arbitrary lattice symmetries via block copolymer nanomeshes

    PubMed Central

    Majewski, Pawel W.; Rahman, Atikur; Black, Charles T.; Yager, Kevin G.

    2015-01-01

    Self-assembly of block copolymers is a powerful motif for spontaneously forming well-defined nanostructures over macroscopic areas. Yet, the inherent energy minimization criteria of self-assembly give rise to a limited library of structures; diblock copolymers naturally form spheres on a cubic lattice, hexagonally packed cylinders and alternating lamellae. Here, we demonstrate multicomponent nanomeshes with any desired lattice symmetry. We exploit photothermal annealing to rapidly order and align block copolymer phases over macroscopic areas, combined with conversion of the self-assembled organic phase into inorganic replicas. Repeated photothermal processing independently aligns successive layers, providing full control of the size, symmetry and composition of the nanoscale unit cell. We construct a variety of symmetries, most of which are not natively formed by block copolymers, including squares, rhombuses, rectangles and triangles. In fact, we demonstrate all possible two-dimensional Bravais lattices. Finally, we elucidate the influence of nanostructure on the electrical and optical properties of nanomeshes. PMID:26100566

  8. Processing of IN-718 Lattice Block Castings

    NASA Technical Reports Server (NTRS)

    Hebsur, Mohan G.

    2002-01-01

    Recently a low cost casting method known as lattice block casting has been developed by JAM Corporation, Wilmington, Massachusetts for engineering materials such as aluminum and stainless steels that has shown to provide very high stiffness and strength with only a fraction of density of the alloy. NASA Glenn Research Center has initiated research to investigate lattice block castings of high temperature Ni-base superalloys such as the model system Inconel-718 (IN-718) for lightweight nozzle applications. Although difficulties were encountered throughout the manufacturing process , a successful investment casting procedure was eventually developed. Wax formulation and pattern assembly, shell mold processing, and counter gravity casting techniques were developed. Ten IN-718 lattice block castings (each measuring 15-cm wide by 30-cm long by 1.2-cm thick) have been successfully produced by Hitchiner Gas Turbine Division, Milford, New Hampshire, using their patented counter gravity casting techniques. Details of the processing and resulting microstructures are discussed in this paper. Post casting processing and evaluation of system specific mechanical properties of these specimens are in progress.

  9. Nondestructive characterization of lattice block material™

    NASA Astrophysics Data System (ADS)

    Lipetzky, Kirsten G.; Warren, Jeffrey M.

    2002-05-01

    Lattice Block Material™ (LBM™) is the name given to a new class of materials that makes use of the well-understood principles of trusses and space frames to create a variety of components having high strength to weight ratios. Differences in product design, materials selection, and manufacturing process, however, can lead to uncertainty as to the overall performance of a given end product. For this reason, a variety of nondestructive methods were utilized to characterize LBM™ for potential Navy applications, including, visual inspection, x-ray radiography, x-ray computed tomography, and infrared thermography.

  10. Lattice and continuum wavelets and the block renormalization group

    SciTech Connect

    O'Carroll, M. )

    1993-05-01

    The authors obtain a resolution of the identity operator, for functions on a lattice [var epsilon]Z[sup d], which is derived from the block renormalization group. The authors use eigenfunctions of the terms of the decomposition to form a basis for l[sub 2]([var epsilon]Z[sup d]) and show how the basis is generated from lattice wavelets. The lattice spacing [var epsilon] is taken to zero and continuum wavelets are obtained. 12 refs.

  11. Nucleon Structure from Lattice QCD

    SciTech Connect

    David Richards

    2007-09-05

    Recent advances in lattice field theory, in computer technology and in chiral perturbation theory have enabled lattice QCD to emerge as a powerful quantitative tool in understanding hadron structure. I describe recent progress in the computation of the nucleon form factors and moments of parton distribution functions, before proceeding to describe lattice studies of the Generalized Parton Distributions (GPDs). In particular, I show how lattice studies of GPDs contribute to building a three-dimensional picture of the proton, I conclude by describing the prospects for studying the structure of resonances from lattice QCD.

  12. The packing of soft materials: Molecular asymmetry, geometric frustration and optimal lattices in block copolymer melts

    NASA Astrophysics Data System (ADS)

    Grason, Gregory M.

    Melts of block copolymers provide an ideal route to engineering well-controlled structures on nanometer length scales. Through the control of only a few thermodynamic parameters, these systems can be tuned to self-assemble into periodic structures of an astounding variety. It is known that geometry plays a particularly important role in determining equilibrium structure since phase behavior of copolymer melts is generically insensitive to detail at the monomeric scale. Here, we explore a particular way in which the geometry of packing objects in three dimensions frustrates the internal configurations of segregated block copolymer domains. In particular, we find that lattices of spherical micelles are sensitive to the periodic structure of the lattice arrangement because these micelles are forced to occupy the non-ideal, polyhedral unit cells of the lattice. By analyzing the energetics of block copolymer melts in the limit of strongly-segregated domains, we find that the interfaces which separate unlike polymer domains tend to adopt the polyhedral shape of the lattice unit cell, and this tendency is entirely controlled by the specific copolymer architecture. Furthermore, in the limit where interfaces are perfectly polyhedral, a remarkable simplicity emerges, and the relative stability of competing lattice arrangements of micelles can be assessed purely in terms of geometric measures of the two-dimensional lattice unit cell. From this analysis we predict the stability of a novel cubic arrangement spherical micelles in block copolymer melts, the A15 lattice. To corroborate our geometric arguments we develop and implement a numerical self-consistent field theory for melts of highly asymmetric block copolymers. This field theory allows us to systematically and efficiently explore the equilibrium phase behavior of asymmetric copolymer melts as a function of molecular architecture. These numerical results bear out the predictions of our geometric analysis and confirm that

  13. Lattice enclosure, cellar passage, main block, looking south. Functioning with ...

    Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

    Lattice enclosure, cellar passage, main block, looking south. Functioning with vents opened through the masonry in the east and west walls, this partition provided a secure and aerated storage area for foodstuffs used in the nearby kitchen. - Lazaretto Quarantine Station, Wanamaker Avenue and East Second Street, Essington, Delaware County, PA

  14. Optimal lattice-structured materials

    DOE PAGESBeta

    Messner, Mark C.

    2016-07-09

    This paper describes a method for optimizing the mesostructure of lattice-structured materials. These materials are periodic arrays of slender members resembling efficient, lightweight macroscale structures like bridges and frame buildings. Current additive manufacturing technologies can assemble lattice structures with length scales ranging from nanometers to millimeters. Previous work demonstrates that lattice materials have excellent stiffness- and strength-to-weight scaling, outperforming natural materials. However, there are currently no methods for producing optimal mesostructures that consider the full space of possible 3D lattice topologies. The inverse homogenization approach for optimizing the periodic structure of lattice materials requires a parameterized, homogenized material model describingmore » the response of an arbitrary structure. This work develops such a model, starting with a method for describing the long-wavelength, macroscale deformation of an arbitrary lattice. The work combines the homogenized model with a parameterized description of the total design space to generate a parameterized model. Finally, the work describes an optimization method capable of producing optimal mesostructures. Several examples demonstrate the optimization method. One of these examples produces an elastically isotropic, maximally stiff structure, here called the isotruss, that arguably outperforms the anisotropic octet truss topology.« less

  15. Lattice Structures For Aerospace Applications

    NASA Astrophysics Data System (ADS)

    Del Olmo, E.; Grande, E.; Samartin, C. R.; Bezdenejnykh, M.; Torres, J.; Blanco, N.; Frovel, M.; Canas, J.

    2012-07-01

    The way of mass reduction improving performances in the aerospace structures is a constant and relevant challenge in the space business. The designs, materials and manufacturing processes are permanently in evolution to explore and get mass optimization solutions at low cost. In the framework of ICARO project, EADS CASA ESPACIO (ECE) has designed, manufactured and tested a technology demonstrator which shows that lattice type of grid structures is a promising weight saving solution for replacing some traditional metallic and composite structures for space applications. A virtual testing methodology was used in order to support the design of a high modulus CFRP cylindrical lattice technology demonstrator. The manufacturing process, based on composite Automatic Fiber Placement (AFP) technology developed by ECE, allows obtaining high quality low weight lattice structures potentially applicable to a wide range of aerospace structures. Launcher payload adaptors, satellite platforms, antenna towers or instrument supports are some promising candidates.

  16. Nucleon Structure from Lattice QCD

    SciTech Connect

    Haegler, Philipp

    2011-10-24

    Hadron structure calculations in lattice QCD have seen substantial progress during recent years. We illustrate the achievements that have been made by discussing latest lattice results for a limited number of important observables related to nucleon form factors and generalized parton distributions. A particular focus is placed on the decomposition of the nucleon spin 1/2 in terms of quark spin and orbital angular momentum contributions. Results and limitations of the necessary chiral extrapolations based on ChPT will be briefly discussed.

  17. Lattice Truss Structural Response Using Energy Methods

    NASA Technical Reports Server (NTRS)

    Kenner, Winfred Scottson

    1996-01-01

    A deterministic methodology is presented for developing closed-form deflection equations for two-dimensional and three-dimensional lattice structures. Four types of lattice structures are studied: beams, plates, shells and soft lattices. Castigliano's second theorem, which entails the total strain energy of a structure, is utilized to generate highly accurate results. Derived deflection equations provide new insight into the bending and shear behavior of the four types of lattices, in contrast to classic solutions of similar structures. Lattice derivations utilizing kinetic energy are also presented, and used to examine the free vibration response of simple lattice structures. Derivations utilizing finite element theory for unique lattice behavior are also presented and validated using the finite element analysis code EAL.

  18. The structure of a moving vortex lattice

    SciTech Connect

    Braun, D.W.; Crabtree, G.W.; Kaper, H.G.; Leaf, G.K.; Levine, D.M.; Vinokur, V.M.; Koshelev, A.E.

    1995-11-01

    Numerical solutions of the time-dependent Ginzburg-Landau equations show a new mechanism for plastic motion of a driven vortex lattice in a clean superconductor. The mechanism, which involves the creation of a defect superstructure, is intrinsic to the moving vortex lattice and is independent of bulk pinning. Other structural features found in the solutions include a reorientation of the vortex lattice and a gradual healing of lattice defects under the influence of a transport current.

  19. The effect of parent metal properties on the performance of Lattice Block Material{trademark}

    SciTech Connect

    Renauld, M.L.; Giamei, A.F.; Thompson, M.S.; Priluck, J.

    1998-12-31

    Lattice Block Material{trademark}, or LBM{trademark} is a unique lightweight structure consisting of repeated cells with an internal node connected to, in the most common configuration, 14 ligaments. In its metallic version, this product is available in a variety of castable metals including aluminum alloys, copper alloys, nickel alloys and steels. The relationship between LBM structural performance (strength and stiffness) and parent metal properties is investigated using compression tests in three primary orientations and 3-pt. bend tests. Analytical assessment of the LBM via finite element analysis shows reasonable agreement with experimental findings and provides predictions for LBM capabilities with different materials, unit cell sizes and ligament geometries.

  20. Localized structures in Kagome lattices

    SciTech Connect

    Saxena, Avadh B; Bishop, Alan R; Law, K J H; Kevrekidis, P G

    2009-01-01

    We investigate the existence and stability of gap vortices and multi-pole gap solitons in a Kagome lattice with a defocusing nonlinearity both in a discrete case and in a continuum one with periodic external modulation. In particular, predictions are made based on expansion around a simple and analytically tractable anti-continuum (zero coupling) limit. These predictions are then confirmed for a continuum model of an optically-induced Kagome lattice in a photorefractive crystal obtained by a continuous transformation of a honeycomb lattice.

  1. Recent lattice QCD results on nucleon structure

    SciTech Connect

    Konstantinos Orginos

    2006-07-01

    I review recent developments in lattice calculations of nucleon structure. In particular, I cover the calculations of nucleon matrix elements related to generalized parton distribution functions, structure functions and form factors.

  2. Mesoscale Lattices Assembled from Charge-Tunable Block Copolymer Blends in Selective Solvents

    NASA Astrophysics Data System (ADS)

    Kim, Seyoung; Choi, Jewon; Choi, Soo-Hyung; Char, Kookheon

    Recent studies revealed that block copolymer (BCP) microdomains are capable of being organized into unusual symmetries such as the Frank-Casper phases. These unique structures result from a compromise between domain geometry and space-filling constraint; in other words, the deformability of soft matter. Our mesoscale micellar lattices co-assembled from the blends of oppositely charged BCPs demonstrate the nature of deformable soft materials in a distinctive way. The micellar structures and interactions of BCPs in selective solvents can be finely tuned by controlling the charge density such that the spherical micelles further assemble into hexagonal arrays. The micellar lattices show unconventional symmetry and sub-10 nm clean facet formation compared to hard-sphere counterparts reported so far. We attribute these novel phenomena to multi-compartment intrastructure of the micelles assembled and their strong interactions, since the crystalline symmetry disappears with a subtle control of solvency, mixing ratio of BCP blends, and micellar interactions. Analysis on the nucleation condition reveals that such deviation in the micellar lattices arises from the soft nature of BCP assemblies which can be readily deformed upon swelling.

  3. Microscopic Observation of Pauli Blocking in Degenerate Fermionic Lattice Gases

    NASA Astrophysics Data System (ADS)

    Hilker, Timon; Omran, Ahmed; Boll, Martin; Salomon, Guillaume; Bloch, Immanuel; Gross, Christian

    2016-05-01

    Ultracold atoms in optical lattices provide a powerful platform for the controlled study of quantum many-body physics. We present here the first studies with a new generation quantum gas microscope, which allows to observe the full atom number statistics on every site. The common problem of light induced losses during imaging is avoided by an additional small scale ``pinning lattice'' used for Raman sideband cooling in the imaging process. We report the local observation of the Pauli exclusion principle in a spin-polarized degenerate gas of 6 Li fermions in an optical lattice. In the band insulating regime, we measure a tenfold suppression of particle number fluctuations per site compared to classical particles. From the remaining fluctuations we extract a local entropy as low as 0.3 kB per atom. Our work opens an exciting avenue for studying local density and even magnetic correlations in fermionic quantum matter both in and out of equilibrium.

  4. Titanium-silicon carbide composite lattice structures

    NASA Astrophysics Data System (ADS)

    Moongkhamklang, Pimsiree

    Sandwich panel structures with stiff, strong face sheets and lightweight cellular cores are widely used for weight sensitive, bending dominated loading applications. The flexural stiffness and strength of a sandwich panel is determined by the stiffness, strength, thickness, and separation of the face sheets, and by the compressive and shear stiffness and strength of the cellular core. Panel performance can be therefore optimized using cores with high specific stiffness and strength. The specific stiffness and strength of all cellular materials depends upon the specific elastic modulus and strength of the material used to make the structure. The stiffest and strongest cores for ambient temperature applications utilize carbon fiber reinforced polymer (CFRP) honeycombs and lattice structures. Few options exist for lightweight sandwich panels intended for high temperature uses. High temperature alloys such as Ti-6A1-4V can be applied to SiC monofilaments to create very high specific modulus and strength fibers. These are interesting candidates for the cores of elevated temperature sandwich structures such as the skins of hypersonic vehicles. This dissertation explores the potential of sandwich panel concepts that utilize millimeter scale titanium matrix composite (TMC) lattice structures. A method has been developed for fabricating millimeter cell size cellular lattice structures with the square or diamond collinear truss topologies from 240 mum diameter Ti-6A1-4V coated SiC monofilaments (TMC monofilaments). Lattices with relative densities in the range 10% to 20% were manufactured and tested in compression and shear. Given the very high compressive strength of the TMC monofilaments, the compressive strengths of both the square and diamond lattices were dominated by elastic buckling of the constituent struts. However, under shear loading, some of the constituent struts of the lattices are subjected to tensile stresses and failure is then set by tensile failure of the

  5. Extension theorems for homogenization on lattice structures

    NASA Technical Reports Server (NTRS)

    Miller, Robert E.

    1992-01-01

    When applying homogenization techniques to problems involving lattice structures, it is necessary to extend certain functions defined on a perforated domain to a simply connected domain. This paper provides general extension operators which preserve bounds on derivatives of order l. Only the special case of honeycomb structures is considered.

  6. Microscopic Observation of Pauli Blocking in Degenerate Fermionic Lattice Gases.

    PubMed

    Omran, Ahmed; Boll, Martin; Hilker, Timon A; Kleinlein, Katharina; Salomon, Guillaume; Bloch, Immanuel; Gross, Christian

    2015-12-31

    The Pauli exclusion principle is one of the most fundamental manifestations of quantum statistics. Here, we report on its local observation in a spin-polarized degenerate gas of fermions in an optical lattice. We probe the gas with single-site resolution using a new generation quantum gas microscope avoiding the common problem of light induced losses. In the band insulating regime, we measure a strong local suppression of particle number fluctuations and a low local entropy per atom. Our work opens a new avenue for studying quantum correlations in fermionic quantum matter both in and out of equilibrium. PMID:26764988

  7. Microscopic Observation of Pauli Blocking in Degenerate Fermionic Lattice Gases

    NASA Astrophysics Data System (ADS)

    Omran, Ahmed; Boll, Martin; Hilker, Timon A.; Kleinlein, Katharina; Salomon, Guillaume; Bloch, Immanuel; Gross, Christian

    2015-12-01

    The Pauli exclusion principle is one of the most fundamental manifestations of quantum statistics. Here, we report on its local observation in a spin-polarized degenerate gas of fermions in an optical lattice. We probe the gas with single-site resolution using a new generation quantum gas microscope avoiding the common problem of light induced losses. In the band insulating regime, we measure a strong local suppression of particle number fluctuations and a low local entropy per atom. Our work opens a new avenue for studying quantum correlations in fermionic quantum matter both in and out of equilibrium.

  8. Nucleon Structure from Dynamical Lattice QCD

    SciTech Connect

    Huey-Wen Lin

    2007-06-01

    We present lattice QCD numerical calculations of hadronic structure functions and form factors from full-QCD lattices, with a chirally symmetric fermion action, domain-wall fermions, for the sea and valence quarks. The lattice spacing is about 0.12 fm with physical volume approximately (2 fm)3 for RBC 2-flavor ensembles and (3 fm)3 for RBC/UKQCD 2+1-flavor dynamical ones. The lightest sea quark mass is about 1/2 the strange quark mass for the former ensembles and 1/4 for the latter ones. Our calculations include: isovector vector- and axial-charge form factors and the first few moments of the polarized and unpolarized structure functions of the nucleon. Nonperturbative renormalization in RI/MOM scheme is applied.

  9. Nucleon Structure from Dynamical Lattice QCD

    SciTech Connect

    Lin, H.-W.

    2007-06-13

    We present lattice QCD numerical calculations of hadronic structure functions and form factors from full-QCD lattices, with a chirally symmetric fermion action, domain-wall fermions, for the sea and valence quarks. The lattice spacing is about 0.12 fm with physical volume approximately (2 fm)3 for RBC 2-flavor ensembles and (3 fm)3 for RBC/UKQCD 2+1-flavor dynamical ones. The lightest sea quark mass is about 1/2 the strange quark mass for the former ensembles and 1/4 for the latter ones. Our calculations include: isovector vector- and axial-charge form factors and the first few moments of the polarized and unpolarized structure functions of the nucleon. Nonperturbative renormalization in RI/MOM scheme is applied.

  10. Constrained lattice-field hierarchies and Toda system with Block symmetry

    NASA Astrophysics Data System (ADS)

    Li, Chuanzhong

    2016-03-01

    In this paper, we construct the additional W-symmetry and ghost symmetry of two-lattice field integrable hierarchies. Using the symmetry constraint, we construct constrained two-lattice integrable systems which contain several new integrable difference equations. Under a further reduction, the constrained two-lattice integrable systems can be combined into one single integrable system, namely the well-known one-dimensional original Toda hierarchy. We prove that the one-dimensional original Toda hierarchy has a nice Block Lie symmetry.

  11. Naming Block Structures: A Multimodal Approach

    ERIC Educational Resources Information Center

    Cohen, Lynn; Uhry, Joanna

    2011-01-01

    This study describes symbolic representation in block play in a culturally diverse suburban preschool classroom. Block play is "multimodal" and can allow children to experiment with materials to represent the world in many forms of literacy. Combined qualitative and quantitative data from seventy-seven block structures were collected and analyzed.…

  12. Hexagonal structure of baby Skyrmion lattices

    SciTech Connect

    Hen, Itay; Karliner, Marek

    2008-03-01

    We study the zero-temperature crystalline structure of baby Skyrmions by applying a full-field numerical minimization algorithm to baby Skyrmions placed inside different parallelogramic unit cells and imposing periodic boundary conditions. We find that within this setup, the minimal energy is obtained for the hexagonal lattice, and that in the resulting configuration the Skyrmion splits into quarter Skyrmions. In particular, we find that the energy in the hexagonal case is lower than the one obtained on the well-studied rectangular lattice, in which splitting into half Skyrmions is observed.

  13. On lattice protein structure prediction revisited.

    PubMed

    Dotu, Ivan; Cebrián, Manuel; Van Hentenryck, Pascal; Clote, Peter

    2011-01-01

    Protein structure prediction is regarded as a highly challenging problem both for the biology and for the computational communities. In recent years, many approaches have been developed, moving to increasingly complex lattice models and off-lattice models. This paper presents a Large Neighborhood Search (LNS) to find the native state for the Hydrophobic-Polar (HP) model on the Face-Centered Cubic (FCC) lattice or, in other words, a self-avoiding walk on the FCC lattice having a maximum number of H-H contacts. The algorithm starts with a tabu-search algorithm, whose solution is then improved by a combination of constraint programming and LNS. The flexible framework of this hybrid algorithm allows an adaptation to the Miyazawa-Jernigan contact potential, in place of the HP model, thus suggesting its potential for tertiary structure prediction. Benchmarking statistics are given for our method against the hydrophobic core threading program HPstruct, an exact method which can be viewed as complementary to our method. PMID:21358007

  14. Calculating Buckling And Vibrations Of Lattice Structures

    NASA Technical Reports Server (NTRS)

    Anderson, M. S.; Durling, B. J.; Herstrom, C. L.; Williams, F. W.; Banerjee, J. R.; Kennedy, D.; Warnaar, D. B.

    1989-01-01

    BUNVIS-RG computer program designed to calculate vibration frequencies or buckling loads of prestressed lattice structures used in outer space. For buckling and vibration problems, BUNVIS-RG calculates deadload axial forces caused in members by any combination of externally-applied static point forces and moments at nodes, axial preload or prestrain in members, and such acceleration loads as those due to gravity. BUNVIS-RG is FORTRAN 77 computer program implemented on CDC CYBER and VAX computer.

  15. Block copolymer structures in nano-pores

    NASA Astrophysics Data System (ADS)

    Pinna, Marco; Guo, Xiaohu; Zvelindovsky, Andrei

    2010-03-01

    We present results of coarse-grained computer modelling of block copolymer systems in cylindrical and spherical nanopores on Cell Dynamics Simulation. We study both cylindrical and spherical pores and systematically investigate structures formed by lamellar, cylinders and spherical block copolymer systems for various pore radii and affinity of block copolymer blocks to the pore walls. The obtained structures include: standing lamellae and cylinders, ``onions,'' cylinder ``knitting balls,'' ``golf-ball,'' layered spherical, ``virus''-like and mixed morphologies with T-junctions and U-type defects [1]. Kinetics of the structure formation and the differences with planar films are discussed. Our simulations suggest that novel porous nano-containers can be formed by confining block copolymers in pores of different geometries [1,2]. [4pt] [1] M. Pinna, X. Guo, A.V. Zvelindovsky, Polymer 49, 2797 (2008).[0pt] [2] M. Pinna, X. Guo, A.V. Zvelindovsky, J. Chem. Phys. 131, 214902 (2009).

  16. Structural stability of Lattice Boltzmann schemes

    NASA Astrophysics Data System (ADS)

    David, Claire; Sagaut, Pierre

    2016-02-01

    The goal of this work is to determine classes of traveling solitary wave solutions for Lattice Boltzmann schemes by means of a hyperbolic ansatz. It is shown that spurious solitary waves can occur in finite-difference solutions of nonlinear wave equation. The occurrence of such a spurious solitary wave, which exhibits a very long life time, results in a non-vanishing numerical error for arbitrary time in unbounded numerical domain. Such a behavior is referred here to have a structural instability of the scheme, since the space of solutions spanned by the numerical scheme encompasses types of solutions (solitary waves in the present case) that are not solutions of the original continuous equations. This paper extends our previous work about classical schemes to Lattice Boltzmann schemes (David and Sagaut 2011; 2009a,b; David et al. 2007).

  17. Lattice Boltzmann Model for Electronic Structure Simulations

    NASA Astrophysics Data System (ADS)

    Mendoza, M.; Herrmann, H. J.; Succi, S.

    2015-09-01

    Recently, a new connection between density functional theory and kinetic theory has been proposed. In particular, it was shown that the Kohn-Sham (KS) equations can be reformulated as a macroscopic limit of the steady-state solution of a suitable single-particle kinetic equation. By using a discrete version of this new formalism, the exchange and correlation energies of simple atoms and the geometrical configuration of the methane molecule were calculated accurately. Here, we discuss the main ideas behind the lattice kinetic approach to electronic structure computations, offer some considerations for prospective extensions, and also show additional numerical results, namely the geometrical configuration of the water molecule.

  18. Multivariate Regression with Block-structured Predictors

    NASA Astrophysics Data System (ADS)

    Ye, Saier

    We study the problem of predicting multiple responses with a common set of predicting variables. Applying generalized Ordinary Least Squares (OLS) criterion on the responses altogether is practically equivalent to OLS estimation on the responses separately. Possible correlations between the response variables are overlooked. In order to take advantage of these interrelationships, Reduced-Rank Regression (RRR) imposes rank constraint on the coefficient matrix. RRR constructs latent factors from the original predicting variables, and the latent factors are the effective predictors. RRR reduces number of parameters to be estimated, and improves estimation efficiency. In the present work, we explore a novel regression model to incorporate "block-structured" predicting variables, where the predictors can be naturally partitioned into several groups or blocks. Variables in the same block share similar characteristics. It is reasonable to assume that in addition to an overall impact, predictors also have block-specific effects on the responses. Furthermore, we impose rank constraints on the coefficient matrices. In our framework, we construct two types of latent factors that drive the variation in the responses. We have joint factors, which are formed by all predictors across all blocks; and individual factors, which are formed by variables within individual blocks. The proposed method exceeds RRR in terms of prediction accuracy and ease of interpretation in the presence of block structure in the predicting variables.

  19. Some Poisson structures and Lax equations associated with the Toeplitz lattice and the Schur lattice

    NASA Astrophysics Data System (ADS)

    Lemarie, Caroline

    2016-01-01

    The Toeplitz lattice is a Hamiltonian system whose Poisson structure is known. In this paper, we unveil the origins of this Poisson structure and derive from it the associated Lax equations for this lattice. We first construct a Poisson subvariety H n of GL n (C), which we view as a real or complex Poisson-Lie group whose Poisson structure comes from a quadratic R-bracket on gl n (C) for a fixed R-matrix. The existence of Hamiltonians, associated to the Toeplitz lattice for the Poisson structure on H n , combined with the properties of the quadratic R-bracket allow us to give explicit formulas for the Lax equation. Then we derive from it the integrability in the sense of Liouville of the Toeplitz lattice. When we view the lattice as being defined over R, we can construct a Poisson subvariety H n τ of U n which is itself a Poisson-Dirac subvariety of GL n R (C). We then construct a Hamiltonian for the Poisson structure induced on H n τ , corresponding to another system which derives from the Toeplitz lattice the modified Schur lattice. Thanks to the properties of Poisson-Dirac subvarieties, we give an explicit Lax equation for the new system and derive from it a Lax equation for the Schur lattice. We also deduce the integrability in the sense of Liouville of the modified Schur lattice.

  20. Block diagonalization - An efficient method to compute hadrons on large lattices

    NASA Astrophysics Data System (ADS)

    König, A.; Mütter, K. H.; Schilling, K.

    1984-11-01

    We compute hadron masses from Wilson fermions in the quenched approximation. By use of our recently proposed block diagonalization method we are able to extend lattice sizes from (previously) 10 3 × 20 to 16 3 × 28, using a CYBER 205 with small memory. First results, based on 360 quark propagators, look very encouraging for our method: very close to κ critical, we achieve good stability of the conjugate gradient algorithm, so that errors can be kept small. We thus can compute quark propagators down to a pion mass of amπ = 0.2. The resulting hadron masses at β = 6 match with the values obtained previously by Lipps et al. on a 10 3 × 20 lattice. We find a( β = 6) = 0.093 fm and mproton/ mp = 1.853(88).

  1. Pawlak Algebra and Approximate Structure on Fuzzy Lattice

    PubMed Central

    Zhuang, Ying; Liu, Wenqi; Wu, Chin-Chia; Li, Jinhai

    2014-01-01

    The aim of this paper is to investigate the general approximation structure, weak approximation operators, and Pawlak algebra in the framework of fuzzy lattice, lattice topology, and auxiliary ordering. First, we prove that the weak approximation operator space forms a complete distributive lattice. Then we study the properties of transitive closure of approximation operators and apply them to rough set theory. We also investigate molecule Pawlak algebra and obtain some related properties. PMID:25152922

  2. Bipart: Learning Block Structure for Activity Detection

    PubMed Central

    Mu, Yang; Lo, Henry Z.; Ding, Wei; Amaral, Kevin; Crouter, Scott E.

    2014-01-01

    Physical activity consists complex behavior, typically structured in bouts which can consist of one continuous movement (e.g. exercise) or many sporadic movements (e.g. household chores). Each bout can be represented as a block of feature vectors corresponding to the same activity type. This paper introduces a general distance metric technique to use this block representation to first predict activity type, and then uses the predicted activity to estimate energy expenditure within a novel framework. This distance metric, dubbed Bipart, learns block-level information from both training and test sets, combining both to form a projection space which materializes block-level constraints. Thus, Bipart provides a space which can improve the bout classification performance of all classifiers. We also propose an energy expenditure estimation framework which leverages activity classification in order to improve estimates. Comprehensive experiments on waist-mounted accelerometer data, comparing Bipart against many similar methods as well as other classifiers, demonstrate the superior activity recognition of Bipart, especially in low-information experimental settings. PMID:25328361

  3. Controlling Structure in Sulfonated Block Copolymer Membranes

    NASA Astrophysics Data System (ADS)

    Truong, Phuc; Stein, Gila; Strzalka, Joe

    2015-03-01

    In many ionic block copolymer systems, the strong incompatibility between ionic and non-ionic segments will trap non-equilibrium structures in the film, making it difficult to engineer the optimal domain sizes and transport pathways. The goal of this work is to establish a framework for controlling the solid-state structure of sulfonated pentablock copolymer membranes. They have ABCBA block sequence, where A is poly(t-butyl styrene), B is poly(hydrogenated isoprene), and C is poly(styrene sulfonate). To process into films, the polymer is dissolved in toluene/n-propanol solvent mixtures, where the solvent proportions and the polymer loading were both varied. Solution-state structure was measured with small angle X-ray scattering (SAXS). We detected micelles with radii that depend on the solvent composition and polymer loading. Film structure was measured with grazing-incidence SAXS, which shows (i) domain periodicity is constant throughout film thickness; (ii) domain periodicity depends on solvent composition and polymer loading, and approximately matches the micelle radii in solutions. The solid-state packing is consistent with a hard sphere structure factor. Results suggest that solid-state structure can be tuned by manipulating the solution-state self-assembly.

  4. Structure Formation of Block Copolymer Membranes

    NASA Astrophysics Data System (ADS)

    Abetz, Volker

    2013-03-01

    Isoporous membranes have received increasing attention during the last couple of years. The advantage of these materials is to give access to membranes with a very high number density of pores with controlled diameters, thus leading to ultrafiltration membranes with a very high permeability, and simultaneously also with a very high selectivity in terms of size exclusion. Different approaches have been reported, which typically involve the transfer of a thin block copolymer film from a solid to a porous support, eventually followed by an edging step. An alternative strategy is to form integral asymmetric membranes, where the thin top layer is continuously changing into a spongy support layer, thus avoiding the build-up of mechanical stresses. This happens by subjecting the cast polymer solution film into a precipitant, inducing the so-called phase inversion by exchange of solvent with the non-solvent. Here it is important to have a system where solvent and nonsolvent are fully miscible. This strategy also enables the direct formation of open pores without a subsequent edging step, if the solvents and nonsolvents are appropriately chosen. Different types of amphiphilic block copolymers based on styrene, 2- or 4-vinyl pyridine, and ethylene oxide with various compositions and molecular weights will be discussed. These block copolymers were dissolved at different concentrations in various solvent mixtures, and then cast on a non-woven support, which was either pretreated with a liquid, or not. Varying the time before the cast solution was subjected to phase inversion, as well as choosing the temperature of the precipitation bath, are further parameters having strong influence on the obtained membrane film structure. Membranes with pore forming blocks showing pH or temperature sensitive behaviour can be reversibly switched from an open state to a closed state. The size of the pores can be controlled by both molecular weight and composition of the block copolymers.

  5. Block renormalization group in a formalism with lattice wavelets: Correlation function formulas for interacting fermions

    SciTech Connect

    Pereira, E.; Procacci, A.

    1997-03-01

    Searching for a general and technically simple multiscale formalism to treat interacting fermions, we develop a (Wilson{endash}Kadanoff) block renormalization group mechanism, which, due to the property of {open_quotes}orthogonality between scales,{close_quotes} establishes a trivial link between the correlation functions and the effective potential flow, leading to simple expressions for the generating and correlation functions. Everything is based on the existence of {open_quotes}special configurations{close_quotes} (lattice wavelets) for multiscale problems: using a simple linear change of variables relating the initial fields to these configurations, we establish the formalism. The algebraic formulas show a perfect parallel with those obtained for bosonic problems, considered in previous works. {copyright} 1997 Academic Press, Inc.

  6. Large space erectable structures - building block structures study

    NASA Technical Reports Server (NTRS)

    Armstrong, W. H.; Skoumal, D. E.; Straayer, J. W.

    1977-01-01

    A modular planar truss structure and a long slender boom concept identified as building block approaches to construction of large spacecraft configurations are described. The concepts are compatible in weight and volume goals with the Space Transportation System, use standard structural units, and represent high on-orbit productivity in terms of structural area or beam length. Results of structural trade studies involving static and dynamic analyses of a single module and rigid body deployment analyses to assess kinetics and kinematics of automatic deployment of the building block modules are presented.

  7. Lattice structure for generalized-support multidimensional linear phase perfect reconstruction filter bank.

    PubMed

    Gao, Xieping; Li, Bodong; Xiao, Fen

    2013-12-01

    Multidimensional linear phase perfect reconstruction filter bank (MDLPPRFB) can be designed and implemented via lattice structure. The lattice structure for the MDLPPRFB with filter support N(MΞ) has been published by Muramatsu , where M is the decimation matrix, Ξ is a positive integer diagonal matrix, and N(N) denotes the set of integer vectors in the fundamental parallelepiped of the matrix N. Obviously, if Ξ is chosen to be other positive diagonal matrices instead of only positive integer ones, the corresponding lattice structure would provide more choices of filter banks, offering better trade-off between filter support and filter performance. We call such resulted filter bank as generalized-support MDLPPRFB (GSMDLPPRFB). The lattice structure for GSMDLPPRFB, however, cannot be designed by simply generalizing the process that Muramatsu employed. Furthermore, the related theories to assist the design also become different from those used by Muramatsu . Such issues will be addressed in this paper. To guide the design of GSMDLPPRFB, the necessary and sufficient conditions are established for a generalized-support multidimensional filter bank to be linear-phase. To determine the cases we can find a GSMDLPPRFB, the necessary conditions about the existence of it are proposed to be related with filter support and symmetry polarity (i.e., the number of symmetric filters ns and antisymmetric filters na). Based on a process (different from the one Muramatsu used) that combines several polyphase matrices to construct the starting block, one of the core building blocks of lattice structure, the lattice structure for GSMDLPPRFB is developed and shown to be minimal. Additionally, the result in this paper includes Muramatsu's as a special case. PMID:23974625

  8. Calculation of complex band structure for low symmetry lattices

    NASA Astrophysics Data System (ADS)

    Srivastava, Manoj; Zhang, Xiaoguang; Cheng, Hai-Ping

    2009-03-01

    Complex band structure calculation is an integral part of a first-principles plane-wave based quantum transport method. [1] The direction of decay for the complex wave vectors is also the transport direction. The existing algorithm [1] has the limitation that it only allows the transport direction along a lattice vector perpendicular to the basal plane formed by two other lattice vectors, e.g., the c-axis of a tetragonal lattice. We generalize this algorithm to nonorthogonal lattices with transport direction not aligned with any lattice vector. We show that this generalization leads to changes in the boundary conditions and the Schrodinger's equation projected to the transport direction. We present, as an example, the calculation of the complex band structure of fcc Cu along a direction perpendicular to the (111) basal plane. [1] Hyoung Joon Choi and Jisoon Ihm, Phys. Rev. B 59, 2267 (1999).

  9. Ab initio Hadron structure from lattice QCD

    SciTech Connect

    J.D. Bratt; R.G. Edwards; M. Engelhardt; G.T. Fleming; Ph. Hägler; B. Musch; J.W. Negele; K. Orginos; A.V. Pochinsky; D.B. Renner; D.G. Richards; W. Schroers

    2007-06-01

    Early scattering experiments revealed that the proton was not a point particle but a bound state of many quarks and gluons. Deep inelastic scattering (DIS) experiments have accurately determined the probability of struck quarks carrying a fraction of the proton's momentum. The current generation of experiments and Lattice QCD calculations will provide detailed multi-dimensional pictures of the distributions of quarks and gluons inside the proton.

  10. Structural investigations of block copolymer melts and solutions

    NASA Astrophysics Data System (ADS)

    Kossuth, Mary Beth

    1999-11-01

    Block copolymers have been observed to spontaneously self-assemble into a variety of ordered liquid crystalline phases, much like surfactant and lipid solutions. Among these structures are two cubic morphologies: spheres packed on a body-centered cubic lattice and a bicontinuous structure known as the gyroid. The viscoelastic behavior of these two microstructures was examined in detail for nine chemically distinct systems using oscillatory shear. Remarkable similarities were seen in the rheological responses of the two phases, and a universal picture of the viscoelastic behavior of cubic phases was proposed. Two features were observed in every system: a low frequency crossover of the storage and loss moduli, oxx, and a frequency independent plateau in the storage modulus, Gcubic°. The plateau modulus is related experimentally to the characteristic domain spacing d* of the microstructures by Gcubic °˜d*-3, while theory predicts a d*-2 dependence. There are similarities between the phase behavior of melt-state block copolymers and surfactant solutions both in the phases that appear and the order in which they occur. The phase behavior for a series of low molecular weight block copolymers of poly(ethylene oxide)-poly(ethyl ethylene) (PEO-PEE) was examined in the presence of water and both water and dodecane (oil) using small-angle x-ray scattering. In the binary aqueous solutions, phase behavior similar to that of nonionic surfactants was observed, with evidence of lamellae, hexagonally packed cylinders, and body-centered cubic spheres; however, no gyroid phase was seen. The phases were remarkably robust; ordered structures persisted even to high temperatures. Above a critical concentration only lyotropic phase behavior was seen; below this composition thermotropic behavior was evident. Addition of dodecane to a symmetric block copolymer produced a very different phase diagram than its aqueous counterpart. Face-centered cubic spheres and a small window of the

  11. Lattice Structure in Astrophysics: A reconsideration of White Dwarfs, Variables, and Wolf-Rayet Stars

    NASA Astrophysics Data System (ADS)

    Robitaille, Pierre-Marie

    2016-03-01

    Stars of the main sequence display a mass-luminosity relation which indicates that they share a common building block (hydrogen) and lattice structure (hexagonal planar) with the solar photosphere. White dwarfs however display very low luminosity in spite of their elevated color temperature. Rather than postulate that these stars represent degenerate matter, as Eddington and Chandrasekhar were forced to assume given their gaseous models, within the context of a Liquid Metallic Hydrogen Solar Model white dwarfs might simply be thought as possessing a different lattice structure (e.g. body centered cubic) and hence a lowered emissivity. They do not need to possess exceeding densities, reduced radii, and degeneracy in order to account for their lowered emissivity. Similarly, variable stars might well be oscillating between lattices types wherein the energy differences involved in the transformations are small. Other stars, such as Wolf-Rayet stars, which lack photospheric emission, might be too hot to enable a discrete lattice to form. Though condensed, the photosphere in that case would have a lattice which is so poorly organized that its emissivity is trivial. Nonetheless, the broad emission lines of Wolf-Rayet stars indicates that these objects are not breaking apart but rather, are important sites of condensation.

  12. Lattice Boltzmann study of hydrodynamic effects in lamellar ordering process of two-dimensional quenched block copolymers

    NASA Astrophysics Data System (ADS)

    Song, Kai-Xu; Jia, Yu-Xi; Sun, Zhao-Yan; An, Li-Jia

    2008-10-01

    By incorporating self-consistent field theory with lattice Boltzmann method, a model for polymer melts is proposed. Compared with models based on Ginzburg-Landau free energy, our model does not employ phenomenological free energies to describe systems and can consider the chain topological details of polymers. We use this model to study the effects of hydrodynamic interactions on the dynamics of microphase separation for block copolymers. In the early stage of phase separation, an exponential growth predicted by Cahn-Hilliard treatment is found. Simulation results also show that the effect of hydrodynamic interactions can be neglected in the early stage. For the late stage of phase separation, it is easy to see the effects of hydrodynamic interactions on the ordering process of lamellae phase. From the analysis of structure factor curves, we find that the growth of domains is faster if hydrodynamic interactions are introduced. Furthermore, the scaling of the pattern dynamics is investigated for the late stage at zero thermal noise. By studying the behavior of scaling exponents of the structure factor and the nematic order-parameter correlation function Cnn, we can see that the effects of hydrodynamic interactions lead to bigger growth exponent for both functions.

  13. Application of Transfer Matrix Approach to Modeling and Decentralized Control of Lattice-Based Structures

    NASA Technical Reports Server (NTRS)

    Cramer, Nick; Swei, Sean Shan-Min; Cheung, Kenny; Teodorescu, Mircea

    2015-01-01

    This paper presents a modeling and control of aerostructure developed by lattice-based cellular materials/components. The proposed aerostructure concept leverages a building block strategy for lattice-based components which provide great adaptability to varying ight scenarios, the needs of which are essential for in- ight wing shaping control. A decentralized structural control design is proposed that utilizes discrete-time lumped mass transfer matrix method (DT-LM-TMM). The objective is to develop an e ective reduced order model through DT-LM-TMM that can be used to design a decentralized controller for the structural control of a wing. The proposed approach developed in this paper shows that, as far as the performance of overall structural system is concerned, the reduced order model can be as e ective as the full order model in designing an optimal stabilizing controller.

  14. Modeling of Triangular Lattice Space Structures with Curved Battens

    NASA Technical Reports Server (NTRS)

    Chen, Tzikang; Wang, John T.

    2005-01-01

    Techniques for simulating an assembly process of lattice structures with curved battens were developed. The shape of the curved battens, the tension in the diagonals, and the compression in the battens were predicted for the assembled model. To be able to perform the assembly simulation, a cable-pulley element was implemented, and geometrically nonlinear finite element analyses were performed. Three types of finite element models were created from assembled lattice structures for studying the effects of design and modeling variations on the load carrying capability. Discrepancies in the predictions from these models were discussed. The effects of diagonal constraint failure were also studied.

  15. Lattice-structures and constructs with designed thermal expansion coefficients

    SciTech Connect

    Spadaccini, Christopher; Hopkins, Jonathan

    2014-10-28

    A thermal expansion-managed lattice structure having a plurality of unit cells each having flexure bearing-mounted tabs supported on a base and actuated by thermal expansion of an actuator having a thermal expansion coefficient greater than the base and arranged so that the tab is inwardly displaced into a base cavity. The flexure bearing-mounted tabs are connected to other flexure-bearing-mounted tabs of adjacent unit cells so that the adjacent unit cells are spaced from each other to accommodate thermal expansion of individual unit cells while maintaining a desired bulk thermal expansion coefficient of the lattice structure as a whole.

  16. PROCEEDINGS OF RIKEN BNL RESEARCH CENTER WORKSHOP, HADRON STRUCTURE FROM LATTICE QCD, MARCH 18 - 22, 2002, BROOKHAVEN NATIONAL LABORATORY.

    SciTech Connect

    BLUM, T.; BOER, D.; CREUTZ, M.; OHTA, S.; ORGINOS, K.

    2002-03-18

    The RIKEN BNL Research Center workshop on ''Hadron Structure from Lattice QCD'' was held at BNL during March 11-15, 2002. Hadron structure has been the subject of many theoretical and experimental investigations, with significant success in understanding the building blocks of matter. The nonperturbative nature of QCD, however, has always been an obstacle to deepening our understanding of hadronic physics. Lattice QCD provides the tool to overcome these difficulties and hence a link can be established between the fundamental theory of QCD and hadron phenomenology. Due to the steady progress in improving lattice calculations over the years, comparison with experimentally measured hadronic quantities has become important. In this respect the workshop was especially timely. By providing an opportunity for experts from the lattice and hadron structure communities to present their latest results, the workshop enhanced the exchange of knowledge and ideas. With a total of 32 registered participants and 26 talks, the interest of a growing community is clearly exemplified. At the workshop Schierholz and Negele presented the current status of lattice computations of hadron structure. Substantial progress has been made during recent years now that the quenched results are well under control and the first dynamical results have appeared. In both the dynamical and the quenched simulations the lattice results, extrapolated to lighter quark masses, seem to disagree with experiment. Melnitchouk presented a possible explanation (chiral logs) for this disagreement. It became clear from these discussions that lattice computations at significantly lighter quark masses need to be performed.

  17. Open-Lattice Composite Design Strengthens Structures

    NASA Technical Reports Server (NTRS)

    2007-01-01

    Advanced composite materials and designs could eventually be applied as the framework for spacecraft or extraterrestrial constructions for long-term space habitation. One such structure in which NASA has made an investment is the IsoTruss grid structure, an extension of a two-dimensional "isogrid" concept originally developed at McDonnell Douglas Astronautics Company, under contract to NASA's Marshall Space Flight Center in the early 1970s. IsoTruss is a lightweight and efficient alternative to monocoque composite structures, and can be produced in a manner that involves fairly simple techniques. The technology was developed with support from NASA to explore space applications, and is garnering global attention because it is extremely lightweight; as much as 12 times stronger than steel; inexpensive to manufacture, transport, and install; low-maintenance; and is fully recyclable. IsoTruss is expected to see application as utility poles and meteorological towers, for the aforementioned reasons and because its design offers superior wind resistance and is less susceptible to breaking and woodpeckers. Other applications, such as reinforcement for concrete structures, stand-alone towers, sign supports, prostheses, irrigation equipment, and sporting goods are being explored

  18. X , Y , and Z waves: extended structures in nonlinear lattices.

    PubMed

    Kevrekidis, P G; Gagnon, J; Frantzeskakis, D J; Malomed, B A

    2007-01-01

    We propose a new type of waveforms in two-dimensional (2D) and three-dimensional (3D) discrete media-multilegged extended nonlinear structures (ENSs), built as arrays of lattice solitons (tiles and stones, in the 2D and 3D cases, respectively). We study the stability of the tiles and stones analytically, and then extend them numerically to complete ENS forms for both 2D and 3D lattices, aiming to single out stable ENSs. The predicted patterns can be realized in Bose-Einstein condensates trapped in deep optical lattices, crystals built of microresonators, and 2D photonic crystals. In the latter case, the patterns provide for a technique for writing reconfigurable virtual partitions in multipurpose photonic devices. PMID:17358275

  19. X , Y , and Z waves: Extended structures in nonlinear lattices

    NASA Astrophysics Data System (ADS)

    Kevrekidis, P. G.; Gagnon, J.; Frantzeskakis, D. J.; Malomed, B. A.

    2007-01-01

    We propose a new type of waveforms in two-dimensional (2D) and three-dimensional (3D) discrete media-multilegged extended nonlinear structures (ENSs), built as arrays of lattice solitons (tiles and stones, in the 2D and 3D cases, respectively). We study the stability of the tiles and stones analytically, and then extend them numerically to complete ENS forms for both 2D and 3D lattices, aiming to single out stable ENSs. The predicted patterns can be realized in Bose-Einstein condensates trapped in deep optical lattices, crystals built of microresonators, and 2D photonic crystals. In the latter case, the patterns provide for a technique for writing reconfigurable virtual partitions in multipurpose photonic devices.

  20. Ultrasonic waves for fabricating lattice structure in composite materials

    NASA Astrophysics Data System (ADS)

    Saito, Mitsunori; Itagaki, Kazuhiro; Imanishi, Yoshihiro

    1999-09-01

    Ultrasonic waves are useful for arranging small particles in liquid, since the acoustic pressure exerts a sufficient trapping force on the particles. A composite material with layered structure can be fabricated by solidifying a particle suspension during the process of ultrasonic standing wave excitation. Fabrication of a 2D or 3D lattice structure is also possible by simultaneous excitation of two or three orthogonal ultrasonic standing waves. A polysiloxane resin is appropriate as a host material of such composite materials, since it is easily synthesized from a solution and its yields a small-periodicity structure due to its low sound velocity. Acrylic spheres, glass rods, and metal particles have been successfully arranged in polysiloxane resin forming layers or lattice structures. The spacing of particles was approximately 60 micrometers , which was half of the ultrasonic wavelength used. For heavy particles, a sample cell was continually rotated during the solidification process in order to prevent sedimentation.

  1. Lattice and off-lattice side chain models of protein folding: Linear time structure prediction better than 86% of optimal

    SciTech Connect

    Hart, W.E.; Istrail, S.

    1996-08-09

    This paper considers the protein structure prediction problem for lattice and off-lattice protein folding models that explicitly represent side chains. Lattice models of proteins have proven extremely useful tools for reasoning about protein folding in unrestricted continuous space through analogy. This paper provides the first illustration of how rigorous algorithmic analyses of lattice models can lead to rigorous algorithmic analyses of off-lattice models. The authors consider two side chain models: a lattice model that generalizes the HP model (Dill 85) to explicitly represent side chains on the cubic lattice, and a new off-lattice model, the HP Tangent Spheres Side Chain model (HP-TSSC), that generalizes this model further by representing the backbone and side chains of proteins with tangent spheres. They describe algorithms for both of these models with mathematically guaranteed error bounds. In particular, the authors describe a linear time performance guaranteed approximation algorithm for the HP side chain model that constructs conformations whose energy is better than 865 of optimal in a face centered cubic lattice, and they demonstrate how this provides a 70% performance guarantee for the HP-TSSC model. This is the first algorithm in the literature for off-lattice protein structure prediction that has a rigorous performance guarantee. The analysis of the HP-TSSC model builds off of the work of Dancik and Hannenhalli who have developed a 16/30 approximation algorithm for the HP model on the hexagonal close packed lattice. Further, the analysis provides a mathematical methodology for transferring performance guarantees on lattices to off-lattice models. These results partially answer the open question of Karplus et al. concerning the complexity of protein folding models that include side chains.

  2. Symmetric blocking and renormalization in lattice N=4 super Yang-Mills

    NASA Astrophysics Data System (ADS)

    Giedt, Joel; Catterall, Simon

    2015-04-01

    The form of the long distance effective action of the twisted lattice N = 4 super Yang-Mills theory depends on having a real space renormalization group transformation that preserves the original lattice properties, both the symmetries and the geometric interpretation of the fields. We have found such a transformation and have exhibited its behavior through a preliminary Monte Carlo renormalization group calculation. Other results regarding the number of counterterms are also obtained by considering rescalings of the lattice fields. Supported by Department of Energy, Office of Science, Office of High Energy Physics Grants DE-FG02-08ER41575 and SC0009998.

  3. Adaptive control of large space structures using recursive lattice filters

    NASA Technical Reports Server (NTRS)

    Sundararajan, N.; Goglia, G. L.

    1985-01-01

    The use of recursive lattice filters for identification and adaptive control of large space structures is studied. Lattice filters were used to identify the structural dynamics model of the flexible structures. This identification model is then used for adaptive control. Before the identified model and control laws are integrated, the identified model is passed through a series of validation procedures and only when the model passes these validation procedures is control engaged. This type of validation scheme prevents instability when the overall loop is closed. Another important area of research, namely that of robust controller synthesis, was investigated using frequency domain multivariable controller synthesis methods. The method uses the Linear Quadratic Guassian/Loop Transfer Recovery (LQG/LTR) approach to ensure stability against unmodeled higher frequency modes and achieves the desired performance.

  4. Adaptive control of large space structures using recursive lattice filters

    NASA Technical Reports Server (NTRS)

    Goglia, G. L.

    1985-01-01

    The use of recursive lattice filters for identification and adaptive control of large space structures was studied. Lattice filters are used widely in the areas of speech and signal processing. Herein, they are used to identify the structural dynamics model of the flexible structures. This identified model is then used for adaptive control. Before the identified model and control laws are integrated, the identified model is passed through a series of validation procedures and only when the model passes these validation procedures control is engaged. This type of validation scheme prevents instability when the overall loop is closed. The results obtained from simulation were compared to those obtained from experiments. In this regard, the flexible beam and grid apparatus at the Aerospace Control Research Lab (ACRL) of NASA Langley Research Center were used as the principal candidates for carrying out the above tasks. Another important area of research, namely that of robust controller synthesis, was investigated using frequency domain multivariable controller synthesis methods.

  5. Ab initio nuclear structure from lattice effective field theory

    SciTech Connect

    Lee, Dean

    2014-11-11

    This proceedings article reviews recent results by the Nuclear Lattice EFT Collaboration on an excited state of the {sup 12}C nucleus known as the Hoyle state. The Hoyle state plays a key role in the production of carbon via the triple-alpha reaction in red giant stars. We discuss the structure of low-lying states of {sup 12}C as well as the dependence of the triple-alpha reaction on the masses of the light quarks.

  6. First principles calculations of nucleon and pion form factors: understanding the building blocks of nuclear matter from lattice QCD

    SciTech Connect

    Constantia Alexandrou; Bojan Bistrovic; Robert Edwards; P de Forcrand; George Fleming; Philipp Haegler; John Negele; Konstantinos Orginos; Andrew Pochinsky; Dru Renner; David Richards; Wolfram Schroers; Antonios Tsapalis

    2005-10-01

    Lattice QCD is an essential complement to the current and anticipated DOE-supported experimental program in hadronic physics. In this poster we address several key questions central to our understanding of the building blocks of nuclear matter, nucleons and pions. Firstly, we describe progress at computing the electromagnetic form factors of the nucleon, describing the distribution of charge and current, before considering the role played by the strange quarks. We then describe the study of transition form factors to the Delta resonance. Finally, we present recent work to determine the pion form factor, complementary to the current JLab experimental determination and providing insight into the approach to asymptotic freedom.

  7. Hierarchical Self-Assembled Structures from POSS-Containing Block Copolymers Synthesized by Living Anionic Polymerization

    SciTech Connect

    Hirai, Tomoyasu; Leolukman, Melvina; Jin, Sangwoo; Goseki, Raita; Ishida, Yoshihito; Kakimoto, Masa-aki; Hayakawa, Teruaki; Ree, Moonhor; Gopalan, Padma

    2010-03-16

    Two kinds of polyhedral oligomeric silsesquioxane (POSS)-containing block copolymers (BCPs), namely PS-b-PMAPOSS and PMMA-b-PMAPOSS, were synthesized by living anionic polymerization. A wide range of molecular weights were obtained with a very narrow polydispersity index of less than 1.09. The bulk samples prepared by slow evaporation from a polymer solution in chloroform exhibit well-defined microphase-separated structures with long-range order. Thermal annealing induced hierarchical structures consisting of a smaller length scale ordered crystalline POSS domains within the larger microphase-separated structures. We report detailed structural characterization of these hierarchical structures in bulk and thin films by transmission electron microscopy and grazing incidence wide-angle X-ray scattering (GIWAXS). On the basis of this structural analysis, we propose a model for the formation of an orthorhombic lattice structure through the aggregation of POSS segments which formed a helix-like structure.

  8. Credit BG. Southeast and northeast facades of concrete block structure ...

    Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

    Credit BG. Southeast and northeast facades of concrete block structure built in the late 1960s. It is now used to store miscellaneous equipment - Edwards Air Force Base, North Base, Liquid Oxygen Storage Facility, Second Street, Boron, Kern County, CA

  9. Nonequilibrium dynamics in lattice ecosystems: Chaotic stability and dissipative structures

    NASA Astrophysics Data System (ADS)

    Solé, Ricard V.; Bascompte, Jordi; Valls, Joaquim

    1992-07-01

    A generalized coupled map lattice (CML) model of ecosystem dynamics is presented. We consider the spatiotemporal behavior of a prey-predator map, a model of host-parasitoid interactions, and two-species competition. The latter model can show phase separation of domains (Turing-like structures) even when chaos is present. We also use this CML model to explore the time evolution and structural properties of ecological networks built with a set of N competing species. The May-Wigner criterion is applied as a measure of stability, and some regularities in the stable networks observed are discussed.

  10. Nanoscale Building Blocks and Nanoassembly of Structures

    NASA Astrophysics Data System (ADS)

    Ozkan, Cengiz

    2003-03-01

    Electronics and photonics industries are highly interested in developing new methods for nanofabrication in order to be able to continue their long-term trend of building ever smaller, faster and less expensive devices. Conventional patterning strategies must be augmented by new techniques in order to truly take advantage of the quantum nature of novel nanoscale devices. In our research, we are developing a bottom-up approach to fabricate building blocks, which can be used to assemble nanostructures and devices. This involves the assembly of atom- and molecule-like nanostructures into functional 2-D and 3-D units. This will take advantage of the unique optical, electronic, and size-tunable properties of nanostructures and permit the use of these properties for "real" applications in a larger system (> 10 nm and < 1 um). Here, we demonstrate a novel technique for the fabrication of nano-assemblies of carbon nanotubes (CNT) and quantum dots (QD) (CNT-QD conjugates) for the first time using a zero length cross-linker. CNT's are primarily functionalized with carboxylic end groups by oxidation in concentrated sulfuric acid. Thiol stabilized QD's in aqueous solution with amino end groups were prepared in the laboratory. The ethylene carbodiimide coupling reaction was used to achieve the CNT-QD conjugation. Sulfo-N-Hydroxysuccinimide (sulfo-NHS) was used to enhance this coupling procedure. We present EDS and FTIR data for the chemical modification and SEM images of the first nano-building blocks. Current work includes the more complex 3-D assembly of QD's and nanotubes on Anodized Aluminum Oxide (AAO) template for nanodevices. Potential future applications of our method include the fabrication of novel electronic and photonic devices, crystal displays and biosensors.

  11. Nucleon Structure and hyperon form factors from lattice QCD

    SciTech Connect

    Lin, Huey-Wen

    2007-06-11

    In this work, I report the latest lattice QCD calculations of nucleon and hyperon structure from chiral fermions in 2+1-flavor dynamical simulations. All calculations are done with a chirally symmetric fermion action, domain-wall fermions, for valence quarks. I begin with the latest lattice results on the nucleon structure, focusing on results from RBC/UKQCD using 2+1-flavor chiral fermion actions. We find the chiral-extrapolated axial coupling constant at physical pion mass point to be 1.23(5), consistant with experimental value. The renormalization constants for the structure functions are obtained from RI/MOM-scheme non-perturbative renormalization. We find first moments of the polarized and unpolarized nucleon structure functions at zero transfer momentum to be 0.133(13) and 0.203(23) respectively, using continuum chiral extrapolation. These are consistent with the experimental values, unlike previous calculations which have been 50% larger. We also have a prediction for the transversity, which we find to be 0.56(4). The twist-3 matrix element is consistent with zero which agrees with the prediction of the Wandzura-Wilczek relation. In the second half of this work, I report an indirect dynamical estimation of the strangeness proton magnetic moments using mixed actions. With the analysis of hyperon form factors and using charge symmetry, the strangeness of proton is found to be -0.066(26), consistent with the Adelaide-JLab Collaboration's result. The hyperon Sigma and Xi axial coupling constants are also performed for the first time in a lattice calculation, g_SigmaSigma = 0.441(14) and g_XiXi = -0.277(11).

  12. Nucleon Structure and Hyperon Form Factors from Lattice QCD.

    SciTech Connect

    Lin,H.W.

    2007-06-11

    In this work, I report the latest lattice QCD calculations of nucleon and hyperon structure from chiral fermions in 2+1-flavor dynamical simulations. All calculations are done with a chirally symmetric fermion action, domain-wall fermions, for valence quarks. I begin with the latest lattice results on the nucleon structure, focusing on results from RBC/UKQCD using 2+1-flavor chiral fermion actions. We find the chiral-extrapolated axial coupling constant at physical pion mass point. to be 1.23(5), consistent with experimental value. The renormalization constants for the structure functions are obtained from RI/MOM-scheme non-perturbative renormalization. We find first moments of the polarized and unpolarized nucleon structure functions at zero transfer momentum to be 0.133(13) and 0.203(23) respectively, using continuum chiral extrapolation. These are consistent with the experimental values, unlike previous calculations which have been 50% larger. We also have a prediction for the transversity, which we find to be 0.56(4). The twist-3 matrix element is consistent with zero which agrees with the prediction of the Wandzura-Wilczek relation. In the second half of this work, I report an indirect dynamical estimation of the strangeness proton magnetic moments using mixed actions. With the analysis of hyperon form factors and using charge symmetry, the strangeness of proton is found to be -0.066(2G), consistent with the Adelaide-JLab Collaboration's result. The hyperon {Sigma} and {Xi} axial coupling constants are also performed for the first time in a lattice calculation, g{sub {Sigma}{Sigma}} = 0.441(14) and g{sub {Xi}{Xi}} = -0.277(11).

  13. Lattice investigation of nucleon structure at light quark masses

    SciTech Connect

    Zanotti, James M.

    2010-07-27

    Lattice simulations of hadronic structure are now reaching a level where they are able to not only complement, but also provide guidance to current and forthcoming experimental programmes at, e.g. Jefferson Lab, COMPASS/CERN and FAIR/GSI. By considering new simulations at low quark masses and on large volumes, we review the recent progress that has been made in this exciting area by the QCDSF/UKQCD collaboration. In particular, results obtained close to the physical point for several quantities, including electromagnetic form factors and moments of ordinary parton distribution functions, show some indication of approaching their phenomenological values.

  14. Continuum modeling of large lattice structures: Status and projections

    NASA Technical Reports Server (NTRS)

    Noor, Ahmed K.; Mikulas, Martin M., Jr.

    1988-01-01

    The status and some recent developments of continuum modeling for large repetitive lattice structures are summarized. Discussion focuses on a number of aspects including definition of an effective substitute continuum; characterization of the continuum model; and the different approaches for generating the properties of the continuum, namely, the constitutive matrix, the matrix of mass densities, and the matrix of thermal coefficients. Also, a simple approach is presented for generating the continuum properties. The approach can be used to generate analytic and/or numerical values of the continuum properties.

  15. Flux Line Lattice Structure in YNi2B2C

    NASA Astrophysics Data System (ADS)

    Kawano-Furukawa, Hazuki; Ohira-Kawamura, Seiko; Tsukagoshi, Hitomi; Kobayashi, Chiyako; Nagata, Takashi; Sakiyama, Naoki; Yoshizawa, Hideki; Yethiraj, Mohana; Suzuki, Jun-ichi; Takeya, Hiroyuki

    2008-10-01

    Recently Nakai et al. reported a theoretical H-T phase diagram of flux line lattice (FLL) structure in which successive transitions from a triangular, a square (\\squarev), a triangular and another square (\\squareg) occur with increasing a magnetic field. Here \\squarev and \\squareg indicate the FLL structures reflecting anisotropies in the Fermi velocity and the superconducting gap, respectively. In the case of YNi2B2C, \\squarev and \\squareg should rotate by 45°. The low field transition from triangular to \\squarev is observed in RENi2B2C (\\textit{RE}=Er, Tm, Lu, and Y). However, there is no experimental evidence for the appearance of \\squareg phase so far. We studied the FLL structure of YNi2B2C in the higher field region by small-angle neutron scattering. Our results show that a large area of the H-T phase diagram is occupied by \\squarev phase and there is no evidence for the appearance of \\squareg lattice.

  16. High Velocity Impact Response of Composite Lattice Core Sandwich Structures

    NASA Astrophysics Data System (ADS)

    Wang, Bing; Zhang, Guoqi; Wang, Shixun; Ma, Li; Wu, Linzhi

    2014-04-01

    In this research, carbon fiber reinforced polymer (CFRP) composite sandwich structures with pyramidal lattice core subjected to high velocity impact ranging from 180 to 2,000 m/s have been investigated by experimental and numerical methods. Experiments using a two-stage light gas gun are conducted to investigate the impact process and to validate the finite element (FE) model. The energy absorption efficiency (EAE) in carbon fiber composite sandwich panels is compared with that of 304 stainless-steel and aluminum alloy lattice core sandwich structures. In a specific impact energy range, energy absorption efficiency in carbon fiber composite sandwich panels is higher than that of 304 stainless-steel sandwich panels and aluminum alloy sandwich panels owing to the big density of metal materials. Therefore, in addition to the multi-functional applications, carbon fiber composite sandwich panels have a potential advantage to substitute the metal sandwich panels as high velocity impact resistance structures under a specific impact energy range.

  17. Local atomic arrangements and lattice distortions in layered Ge-Sb-Te crystal structures

    PubMed Central

    Lotnyk, Andriy; Ross, Ulrich; Bernütz, Sabine; Thelander, Erik; Rauschenbach, Bernd

    2016-01-01

    Insights into the local atomic arrangements of layered Ge-Sb-Te compounds are of particular importance from a fundamental point of view and for data storage applications. In this view, a detailed knowledge of the atomic structure in such alloys is central to understanding the functional properties both in the more commonly utilized amorphous–crystalline transition and in recently proposed interfacial phase change memory based on the transition between two crystalline structures. Aberration-corrected scanning transmission electron microscopy allows direct imaging of local arrangement in the crystalline lattice with atomic resolution. However, due to the non-trivial influence of thermal diffuse scattering on the high-angle scattering signal, a detailed examination of the image contrast requires comparison with theoretical image simulations. This work reveals the local atomic structure of trigonal Ge-Sb-Te thin films by using a combination of direct imaging of the atomic columns and theoretical image simulation approaches. The results show that the thin films are prone to the formation of stacking disorder with individual building blocks of the Ge2Sb2Te5, Ge1Sb2Te4 and Ge3Sb2Te6 crystal structures intercalated within randomly oriented grains. The comparison with image simulations based on various theoretical models reveals intermixed cation layers with pronounced local lattice distortions, exceeding those reported in literature. PMID:27220411

  18. Local atomic arrangements and lattice distortions in layered Ge-Sb-Te crystal structures.

    PubMed

    Lotnyk, Andriy; Ross, Ulrich; Bernütz, Sabine; Thelander, Erik; Rauschenbach, Bernd

    2016-01-01

    Insights into the local atomic arrangements of layered Ge-Sb-Te compounds are of particular importance from a fundamental point of view and for data storage applications. In this view, a detailed knowledge of the atomic structure in such alloys is central to understanding the functional properties both in the more commonly utilized amorphous-crystalline transition and in recently proposed interfacial phase change memory based on the transition between two crystalline structures. Aberration-corrected scanning transmission electron microscopy allows direct imaging of local arrangement in the crystalline lattice with atomic resolution. However, due to the non-trivial influence of thermal diffuse scattering on the high-angle scattering signal, a detailed examination of the image contrast requires comparison with theoretical image simulations. This work reveals the local atomic structure of trigonal Ge-Sb-Te thin films by using a combination of direct imaging of the atomic columns and theoretical image simulation approaches. The results show that the thin films are prone to the formation of stacking disorder with individual building blocks of the Ge2Sb2Te5, Ge1Sb2Te4 and Ge3Sb2Te6 crystal structures intercalated within randomly oriented grains. The comparison with image simulations based on various theoretical models reveals intermixed cation layers with pronounced local lattice distortions, exceeding those reported in literature. PMID:27220411

  19. Local atomic arrangements and lattice distortions in layered Ge-Sb-Te crystal structures

    NASA Astrophysics Data System (ADS)

    Lotnyk, Andriy; Ross, Ulrich; Bernütz, Sabine; Thelander, Erik; Rauschenbach, Bernd

    2016-05-01

    Insights into the local atomic arrangements of layered Ge-Sb-Te compounds are of particular importance from a fundamental point of view and for data storage applications. In this view, a detailed knowledge of the atomic structure in such alloys is central to understanding the functional properties both in the more commonly utilized amorphous–crystalline transition and in recently proposed interfacial phase change memory based on the transition between two crystalline structures. Aberration-corrected scanning transmission electron microscopy allows direct imaging of local arrangement in the crystalline lattice with atomic resolution. However, due to the non-trivial influence of thermal diffuse scattering on the high-angle scattering signal, a detailed examination of the image contrast requires comparison with theoretical image simulations. This work reveals the local atomic structure of trigonal Ge-Sb-Te thin films by using a combination of direct imaging of the atomic columns and theoretical image simulation approaches. The results show that the thin films are prone to the formation of stacking disorder with individual building blocks of the Ge2Sb2Te5, Ge1Sb2Te4 and Ge3Sb2Te6 crystal structures intercalated within randomly oriented grains. The comparison with image simulations based on various theoretical models reveals intermixed cation layers with pronounced local lattice distortions, exceeding those reported in literature.

  20. The ambivalent effect of lattice structure on a spatial game

    NASA Astrophysics Data System (ADS)

    Zhang, Hui; Gao, Meng; Li, Zizhen; Maa, Zhihui; Wang, Hailong

    2011-06-01

    The evolution of cooperation is studied in lattice-structured populations, in which each individual who adopts one of the following strategies ‘always defect' (ALLD), ‘tit-for-tat' (TFT), and ‘always cooperate' (ALLC) plays the repeated Prisoner's Dilemma game with its neighbors according to an asynchronous update rule. Computer simulations are applied to analyse the dynamics depending on major parameters. Mathematical analyses based on invasion probability analysis, mean-field approximation, as well as pair approximation are also used. We find that the lattice structure promotes the evolution of cooperation compared with a non-spatial population, this is also confirmed by invasion probability analysis in one dimension. Meanwhile, it also inhibits the evolution of cooperation due to the advantage of being spiteful, which indicates the key role of specific life-history assumptions. Mean-field approximation fails to predict the outcome of computer simulations. Pair approximation is accurate in two dimensions but fails in one dimension.

  1. Lattice dynamics of crystals having R2MX6 structure

    NASA Astrophysics Data System (ADS)

    Torres, D. I.; Freire, J. D.; Katiyar, R. S.

    1997-10-01

    The theory of lattice dynamics in the harmonic approximation using a rigid-ion model due to Born and Huang [Dynamical Theory of Crystal Lattices (Oxford University Press, New York, 1954)], is applied to ionic crystals of the R2MX6 type with antifluorite structure namely, K2SnCl6, K2PtBr6, Cs2SnBr6, and Rb2SnBr6 in the cubic phase. The model expresses the potential energy as the sum of long-range Coulomb interactions and repulsive short-range interactions between ions in the primitive cell. A function of axially symmetric type is used to approximate the short-range part, and the number of force constant parameters were reduced utilizing stability conditions in the manner described by Katiyar [J. Phys. C 3, 1087 (1970)]. The remaining constants were determined by a nonlinear least-squares analysis of some experimental frequencies at the critical point Γ. The long-range contributions were calculated using the Ewald transformation as described by Cowley [Acta Crystallogr. 15, 687 (1962)]. Phonon frequencies and the normal modes of vibrations at the zone center were obtained; of particular interest is the resulting lowest librational frequency for each crystal. We obtained excellent agreement between the calculated and the observed frequencies. The resulting effective charge parameters indicated that these crystals are partially ionic. In general, the results offered a better vision of the structural phase transition mechanism involving the rotational mode T1g.

  2. Generating folded protein structures with a lattice chain growth algorithm

    NASA Astrophysics Data System (ADS)

    Gan, Hin Hark; Tropsha, Alexander; Schlick, Tamar

    2000-10-01

    We present a new application of the chain growth algorithm to lattice generation of protein structure and thermodynamics. Given the difficulty of ab initio protein structure prediction, this approach provides an alternative to current folding algorithms. The chain growth algorithm, unlike Metropolis folding algorithms, generates independent protein structures to achieve rapid and efficient exploration of configurational space. It is a modified version of the Rosenbluth algorithm where the chain growth transition probability is a normalized Boltzmann factor; it was previously applied only to simple polymers and protein models with two residue types. The independent protein configurations, generated segment-by-segment on a refined cubic lattice, are based on a single interaction site for each amino acid and a statistical interaction energy derived by Miyazawa and Jernigan. We examine for several proteins the algorithm's ability to produce nativelike folds and its effectiveness for calculating protein thermodynamics. Thermal transition profiles associated with the internal energy, entropy, and radius of gyration show characteristic folding/unfolding transitions and provide evidence for unfolding via partially unfolded (molten-globule) states. From the configurational ensembles, the protein structures with the lowest distance root-mean-square deviations (dRMSD) vary between 2.2 to 3.8 Å, a range comparable to results of an exhaustive enumeration search. Though the ensemble-averaged dRMSD values are about 1.5 to 2 Å larger, the lowest dRMSD structures have similar overall folds to the native proteins. These results demonstrate that the chain growth algorithm is a viable alternative to protein simulations using the whole chain.

  3. Block-circulant Gabor-matrix structure and discrete Gabor transforms

    NASA Astrophysics Data System (ADS)

    Qiu, Sigang

    1995-10-01

    We develop the block-circulant structure of Gabor matrices, and establish that Gabor matrices are unitarily block-diagonalizable simultaneously. It opens a new way of implementing the discrete Gabor transforms. For the most interesting cases, if the product ab of the lattice constants divides the signal length N (in particlary, in the critical-sampling cases), we prove that the Gabor operators are simultaneously unitarily equivalent to non-negative pointwise multiplication operators. This leads to fast computations of the inverse of the Gabor operator and the square root of the inverse of the Gabor operator, as well as the dual Gabor wavelet and the tight Gabor wavelet. Gabor syntheses turn out to be simple, and we can also easily predetermine the stability of Gabor reconstructions.

  4. Formation and structural properties of multi-block copolymer vesicles

    NASA Astrophysics Data System (ADS)

    Wang, Rong; Ma, Shiying

    2014-03-01

    Due to the unique structure, vesicles have attracted considerable attention for their potential applications, such as gene and drug delivery, microcapsules, nanoreactors, cell membrane mimetic, synthetic organelles, etc. By using dissipative particle dynamics, we studied the self-assembly of amphiphilic multi-block copolymer. The phase diagram was constructed by varying the interaction parameters and the composition of the block copolymers. The results show that the vesicles are stable in a large region which is different from the diblock copolymer or triblock copolymer. The structural properties of vesicles can be controlled by varying the interaction parameters and the length of the hydrophobic block. The relationship between the hydrophilic and hydrophobic block length vs the aqueous cavity size and vesicle size are revealed. The copolymers with shorter hydrophobic blocks length or the higher hydrophilicity are more likely to form vesicles with larger aqueous cavity size and vesicle size as well as thinner wall thickness. However, the increase in hydrophobic-block length results to form vesicles with smaller aqueous cavity size and larger vesicle size. Acknowledgments. This work has been supported by NNSFC (No. 21074053) and NBRPC (No. 2010CB923303).

  5. Identifying block structure in the Pacific Northwest, USA

    NASA Astrophysics Data System (ADS)

    Savage, J. C.; Wells, R. E.

    2015-11-01

    We have identified block structure in the Pacific Northwest (west of 116°W between 38°N and 49°N) by clustering GPS stations so that the same Euler vector approximates the velocity of each station in a cluster. Given the total number k of clusters desired, the clustering procedure finds the best assignment of stations to clusters. Clustering is calculated for k = 2-14. In geographic space, cluster boundaries that remain relatively stable as k is increased are tentatively identified as block boundaries. That identification is reinforced if the cluster boundary coincides with a geologic feature. Boundaries identified in Northern California and Nevada are the Central Nevada Seismic Belt, the west side of the Northern Walker Lane Belt, and the Bartlett Springs Fault. Three blocks cover all of Oregon and Washington. The principal block boundary there extends west-northwest along the Brothers Fault Zone, then north and northwest along the eastern boundary of Siletzia, the accreted oceanic basement of the forearc. East of this boundary is the Intermountain block; its eastern boundary undefined. A cluster boundary at Cape Blanco subdivides the forearc along the faulted southern margin of Siletzia. South of Cape Blanco, the Klamath Mountains-Basin and Range block, extends east to the Central Nevada Seismic Belt and south to the Sierra Nevada-Great Valley block. The Siletzia block, north of Cape Blanco, coincides almost exactly with the accreted Siletz terrane. The cluster boundary in the eastern Olympic Peninsula may mark permanent shortening of Siletzia against the Intermountain block.

  6. Identifying block structure in the Pacific Northwest, USA

    USGS Publications Warehouse

    Savage, James C.; Wells, Ray E.

    2015-01-01

    We have identified block structure in the Pacific Northwest (west of 116°W between 38°N and 49°N) by clustering GPS stations so that the same Euler vector approximates the velocity of each station in a cluster. Given the total number k of clusters desired, the clustering procedure finds the best assignment of stations to clusters. Clustering is calculated for k= 2 to 14. In geographic space, cluster boundaries that remain relatively stable as k is increased are tentatively identified as block boundaries. That identification is reinforced if the cluster boundary coincides with a geologic feature. Boundaries identified in northern California and Nevada are the Central Nevada Seismic Belt, the west side of the Northern Walker Lane Belt, and the Bartlett Springs Fault. Three blocks cover all of Oregon and Washington. The principal block boundary there extends west-northwest along the Brothers Fault Zone, then north and northwest along the eastern boundary of Siletzia, the accreted oceanic basement of the forearc. East of this boundary is the Intermountain block, its eastern boundary undefined. A cluster boundary at Cape Blanco subdivides the forearc along the faulted southern margin of Siletzia. South of Cape Blanco the Klamath Mountains-Basin and Range block extends east to the Central Nevada Seismic Belt and south to the Sierra Nevada-Great Valley block. The Siletzia block north of Cape Blanco coincides almost exactly with the accreted Siletz terrane. The cluster boundary in the eastern Olympic Peninsula may mark permanent shortening of Siletzia against the Intermountain block.

  7. The probabilistic mechanism of formation of block structures

    NASA Astrophysics Data System (ADS)

    Ivanov, V. I.

    2012-03-01

    Questions on the formation of block structures are considered. It is shown that the block structure is characteristic of bodies in a wide range of scales from microscopic to astronomic and from the bodies of nonliving nature to living organisms and communities. A scheme of the mechanism of the probabilistic formation of block structures is suggested. The characteristics general for structures of all scales are revealed. Evidence is presented that the hierarchical pattern of element sizes is characteristic of natural structures in which the ratio of linear sizes of elements neighboring by hierarchy is 2-5, while the characteristic scale coefficient is √ N , where N is the total number of elements of which the system is formed. The block-probabilistic approach ensures knowledge of rare catastrophic events, including earthquakes, market crashes, floods, and industrial catastrophes, or creative events such as the formation of hypercomplex systems similar to organisms and communities. The statistics of rare events follows the power distribution (the distribution with a "heavy tail") rather than the exponential one and especially the Poisson distribution, the Gaussian distribution, or the distributions with "light tails" close to them. The expression for the factor of increasing the formation probability of the systems, which is of many orders of magnitude even for the simplest systems, is acquired.

  8. Adolescent Boys' and Girls' Block Constructions Differ in Structural Balance: A Block-Building Characteristic Related to Math Achievement

    ERIC Educational Resources Information Center

    Casey, Beth M.; Pezaris, Elizabeth E.; Bassi, Julie

    2012-01-01

    Two studies were conducted on block building in adolescents, assessing middle school (Study 1) and high school students (Study 2). Students were asked to build something interesting with blocks. In both samples, the same pattern of gender differences were found; boys built taller structures than girls, and balanced a larger number of blocks on a…

  9. Functionalised Clathrochelate Complexes--New Building Blocks for Supramolecular Structures.

    PubMed

    Wise, Matthew D; Severin, Kay

    2015-01-01

    Tris(dioxime) iron(II) clathrochelate complexes functionalised with 3- and 4-pyridyl groups have been employed as building blocks in the preparation of supramolecular structures by coordination-driven self-assembly. These complexes possess a number of desirable characteristics, being straightforward to synthesise and offering ample opportunity for steric and functional modification. Clathrochelate-based 4,4'-bipyridyl metalloligands from 1.5 nm to 5.4 nm in length were prepared in up to two steps and their potential as building blocks for supramolecular architectures demonstrated through the preparation of a discrete molecular square and a three dimensional (3D) coordination polymer. Furthermore, the structure-directing capability of clathrochelate building blocks was illustrated through the synthesis of octahedral cage compounds, which are capable of encapsulating the large, hydrophobic BPh4- anion in aqueous solvent mixtures. PMID:26668936

  10. DNA-controlled assembly of a NaTl lattice structure from gold nanoparticles and protein nanoparticles

    SciTech Connect

    Cigler, Petr; Lytton-Jean, Abigail K.R.; Anderson, Daniel G.; Finn, M.G.; Park, Sung Yong

    2010-11-03

    The formation of diamond structures from tailorable building blocks is an important goal in colloidal crystallization because the non-compact diamond lattice is an essential component of photonic crystals for the visible-light range. However, designing nanoparticle systems that self-assemble into non-compact structures has proved difficult. Although several methods have been proposed, single-component nanoparticle assembly of a diamond structure has not been reported. Binary systems, in which at least one component is arranged in a diamond lattice, provide alternatives, but control of interparticle interactions is critical to this approach. DNA has been used for this purpose in a number of systems. Here we show the creation of a non-compact lattice by DNA-programmed crystallization using surface-modified Q{beta} phage capsid particles and gold nanoparticles, engineered to have similar effective radii. When combined with the proper connecting oligonucleotides, these components form NaTl-type colloidal crystalline structures containing interpenetrating organic and inorganic diamond lattices, as determined by small-angle X-ray scattering. DNA control of assembly is therefore shown to be compatible with particles possessing very different properties, as long as they are amenable to surface modification.

  11. Synthesis and structure-activity relationships of neuromuscular blocking agents.

    PubMed

    Tuba, Zoltan; Maho, Sandor; Vizi, E Sylvester

    2002-08-01

    The first use of neuromuscular blocking agents (muscle relaxants) in clinical practice (1942) revolutionised the practice of anaesthesia and started the modern era of surgery. Since 1942 introduction of tubocurarine (18) neuromuscular blocking agents have been used routinely to provide skeletal muscle relaxation during surgical procedures allowing access to body cavities without hindrance from voluntary or reflex muscle movement. After the introduction of tubocurarine and the depolarizing suxamethonium chloride (4) (1949) several nondepolarizing steroidal and nonsteroidal neuromuscular blocking agents with different onset time and duration of effect were introduced e.g. gallamine triethiodide (1) (1949), methocurine (2) (1949), alcuronium chloride (3) (1963), pancuronium bromide (9) (1968), vecuronium bromide (11) (1982), pipecuronium bromide (10) (1982), atracurium besylate (5) (1982), doxacurium chloride (6) (1991), mivacurium chloride (8) (1992), rocuronium bromide (12) (1994) cisatracurium besylate (7) (1996), and rapacuronium bromide (13) (2000). SZ 1677 (14) a steroid type nondepolarizing neuromuscular blocking agent under development (preclinical phase). This review article deals with a comprehensive survey of the progress in chemical, pharmacological and, in some respects, of clinical studies of neuromuscular blocking agents used in the clinical practice and under development, including the synthesis, structure elucidation, pharmacological actions, structure activity relationships studies of steroidal and nonsteroidal derivatives. PMID:12171561

  12. Block-Krylov component synthesis method for structural model reduction

    NASA Technical Reports Server (NTRS)

    Craig, Roy R., Jr.; Hale, Arthur L.

    1988-01-01

    A new analytical method is presented for generating component shape vectors, or Ritz vectors, for use in component synthesis. Based on the concept of a block-Krylov subspace, easily derived recurrence relations generate blocks of Ritz vectors for each component. The subspace spanned by the Ritz vectors is called a block-Krylov subspace. The synthesis uses the new Ritz vectors rather than component normal modes to reduce the order of large, finite-element component models. An advantage of the Ritz vectors is that they involve significantly less computation than component normal modes. Both 'free-interface' and 'fixed-interface' component models are derived. They yield block-Krylov formulations paralleling the concepts of free-interface and fixed-interface component modal synthesis. Additionally, block-Krylov reduced-order component models are shown to have special disturbability/observability properties. Consequently, the method is attractive in active structural control applications, such as large space structures. The new fixed-interface methodology is demonstrated by a numerical example. The accuracy is found to be comparable to that of fixed-interface component modal synthesis.

  13. PARTI primitives for unstructured and block structured problems

    NASA Technical Reports Server (NTRS)

    Sussman, Alan; Saltz, Joel; Das, Raja; Gupta, S.; Mavriplis, Dimitri; Ponnusamy, Ravi; Crowley, Kay

    1992-01-01

    Described here is a set of primitives (PARTI) developed to efficiently execute unstructured and block structured problems on distributed memory parallel machines. We present experimental data from a 3-D unstructured Euler solver run on the Intel Touchstone Delta to demonstrate the usefulness of our methods.

  14. Credit BG. Southwest and southeast facades of concrete block structure ...

    Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

    Credit BG. Southwest and southeast facades of concrete block structure built in the late 1960s. Fire House No. 4 (Building 4456) appears in background at right - Edwards Air Force Base, North Base, Liquid Oxygen Repair Facility, Second Street, Boron, Kern County, CA

  15. Spectral and structural stability properties of charged particle dynamics in coupled lattices

    SciTech Connect

    Qin, Hong; Chung, Moses; Davidson, Ronald C.; Burby, Joshua W.

    2015-05-15

    It has been realized in recent years that coupled focusing lattices in accelerators and storage rings have significant advantages over conventional uncoupled focusing lattices, especially for high-intensity charged particle beams. A theoretical framework and associated tools for analyzing the spectral and structural stability properties of coupled lattices are formulated in this paper, based on the recently developed generalized Courant-Snyder theory for coupled lattices. It is shown that for periodic coupled lattices that are spectrally and structurally stable, the matrix envelope equation must admit matched solutions. Using the technique of normal form and pre-Iwasawa decomposition, a new method is developed to replace the (inefficient) shooting method for finding matched solutions for the matrix envelope equation. Stability properties of a continuously rotating quadrupole lattice are investigated. The Krein collision process for destabilization of the lattice is demonstrated.

  16. Combined structures-controls optimization of lattice trusses

    NASA Technical Reports Server (NTRS)

    Balakrishnan, A. V.

    1991-01-01

    The role that distributed parameter model can play in CSI is demonstrated, in particular in combined structures controls optimization problems of importance in preliminary design. Closed form solutions can be obtained for performance criteria such as rms attitude error, making possible analytical solutions of the optimization problem. This is in contrast to the need for numerical computer solution involving the inversion of large matrices in traditional finite element model (FEM) use. Another advantage of the analytic solution is that it can provide much needed insight into phenomena that can otherwise be obscured or difficult to discern from numerical computer results. As a compromise in level of complexity between a toy lab model and a real space structure, the lattice truss used in the EPS (Earth Pointing Satellite) was chosen. The optimization problem chosen is a generic one: of minimizing the structure mass subject to a specified stability margin and to a specified upper bond on the rms attitude error, using a co-located controller and sensors. Standard FEM treating each bar as a truss element is used, while the continuum model is anisotropic Timoshenko beam model. Performance criteria are derived for each model, except that for the distributed parameter model, explicit closed form solutions was obtained. Numerical results obtained by the two model show complete agreement.

  17. Molecular dynamics simulation of lattice structure, radiation damage, and vibrational spectra of zircon (ZrSiO{sub 4}).

    SciTech Connect

    Liu, G. K.; Zhuang, H.-Z.; Beitz, J. V.

    2000-11-03

    The lattice structure, phonon density of states, and infrared spectrum for crystalline zircon, ZrSiO{sub 4}, have been studied using a molecular dynamics (MD) simulation method that utilizes the Born-Mayer-Huggins and Coulomb pair potentials and the Stillinger-Weber three-body potential. A lattice block of ZrSiO{sub 4}, which contains 343 unit cells with dimensions of 4.6249 x 4.6249 x 4.1874 nm{sub 3} and containing 8232 ions, was considered in our calculations. The simulated lattice structure agreed with that determined from x-ray and neutron diffraction experiments. The vibrational modes and absorption spectrum were calculated based on the simulated lattice and compared with infrared absorption spectra. Characteristic lines in infrared spectra obtained from previous experiments on natural and synthetic zircon were assigned to specific bond structures by interactive MD simulations with variation of selected potential parameters. It is shown that the O-Si-O three-body correlations in the SiO{sub 4} tetrahedron significantly influence the spectrum. It is demonstrated that the oxygen ions that are parallel and perpendicular to the c-axis in the SiO{sub 4} tetrahedron are inequivalent and make different contributions to the vibration spectrum. The energy distribution among 24 atoms in a unit cell in the 1011-cm{sup {minus}1} vibrational mode is shown in Fig. 1. Comparison between the simulated infrared absorption spectrum and that from experiments on synthetic zircon is shown in Fig. 2. The interactive method of fitting simulated results to those determined from experiments may be used as a tool for studying nanostructure and thermodynamics properties of materials. The model potentials for the ZrSiO{sub 4} lattice are refined and further applied to MD simulation of lattice disordering and line broadening that are induced by radiation damage processes and amorphization. We have further simulated alpha-decay-induced damage and dynamical recovery in the lattice of Zr

  18. Thresholds of surface codes on the general lattice structures suffering biased error and loss

    SciTech Connect

    Tokunaga, Yuuki; Fujii, Keisuke

    2014-12-04

    A family of surface codes with general lattice structures is proposed. We can control the error tolerances against bit and phase errors asymmetrically by changing the underlying lattice geometries. The surface codes on various lattices are found to be efficient in the sense that their threshold values universally approach the quantum Gilbert-Varshamov bound. We find that the error tolerance of the surface codes depends on the connectivity of the underlying lattices; the error chains on a lattice of lower connectivity are easier to correct. On the other hand, the loss tolerance of the surface codes exhibits an opposite behavior; the logical information on a lattice of higher connectivity has more robustness against qubit loss. As a result, we come upon a fundamental trade-off between error and loss tolerances in the family of surface codes with different lattice geometries.

  19. Solubility of block copolymer surfactants in compressed CO{sub 2} using a lattice fluid hydrogen-bonding model

    SciTech Connect

    Takishima, Shigeki; O`Neill, M.L.; Johnston, K.P.

    1997-07-01

    Supercritical carbon dioxide (CO{sub 2}) is an environmentally benign alternative to organic solvents in chemical processing. The solubilities of the homopolymers poly(ethylene glycol), poly(ethylene glycol) dimethyl ether (PEGDME), and poly(propylene glycol) (PPG) in CO{sub 2} were correlated with a lattice fluid hydrogen-bonding (LFHB) model, which was then used to predict solubilities of Pluronic L (PEG-PPG-PEG) and Pluronic R (PPG-PEG-PPG) triblock copolymers. Simple averaging rules were developed to evaluate the physical properties of the copolymers without introducing any adjustable parameters. For a given average molecular weight, the predictions of the model were quite reasonable and in some cases perhaps more accurate than the data, due to the large polydispersity of the samples. The model predicts the effects of total molecular weight, PEG/PPG ratio, terminal functional groups, temperature, and density on solubility. The much higher solubility of PPG versus PEG is due primarily to steric hindrance from the methyl branch, which weakens segment-segment interactions, and to a lesser extent to the stronger hydrogen bond donor strength of a primary (in the case of PEG) versus a secondary (in the case of PPG) alcohol terminal group. Consequently, the predicted solubilities of Pluronic L surfactants, which have stronger hydrogen bond donors on the terminal groups, are not much smaller than those of Pluronic R surfactants for given molecular weights of the blocks.

  20. Structure property relations in glassy-semicrystalline block copolymers

    NASA Astrophysics Data System (ADS)

    Khanna, Vikram

    The ability of block copolymers to segregate into nanoscale morphologies makes them a versatile class of engineering materials. This work investigates the relation between the block copolymer structure and its mechanical properties, film dynamics and diffusion kinetics. The first part investigates the influence of structure on the mechanical properties of poly(cyclohexylethylene)-poly(ethylene) (PCHE-PE) block copolymer films. For lamellar block copolymers the mechanical properties depend significantly on the chain architecture (diblock, triblock and pentablock). Diblock copolymer films show complete failure at small strains and pentablock copolymer films show the toughest, response. Moreover, the orientation of the cylinders in a cylinder forming pentablock copolymer affects the toughness of the block copolymer films. In the second part, the effect of surface energy and chain architecture on the orientation of microdomains in the same block copolymer films is investigated. Cylindrical and lamellar triblock copolymers with a PE midblock orient their microdomains normal to the surface. However, a lamellar diblock copolymer prefers a parallel orientation of the sheets with an E surface. Moreover, a cylindrical triblock copolymer with a reduced surface energy poly(ethylene-butylene) midblock orders with the cylinder domains oriented parallel to the surface. Self-consistent field theory calculations suggest that the entropic cost of forming a wetting layer comprised entirely of looping blocks for the triblock architecture, a constraint absent in diblock copolymers, stabilizes the perpendicular orientation. Thus in triblock copolymers, parallel orientations are only stabilized when the surface energy of the midblock is small enough to compensate for this conformational penalty. Finally, a study of the diffusion kinetics of cylinder forming poly(styrene)-poly(ethylene) triblock (SES) and pentablock (SESES) copolymers suggests that for similar molecular weights SESES

  1. Poisson structures for lifts and periodic reductions of integrable lattice equations

    NASA Astrophysics Data System (ADS)

    Kouloukas, Theodoros E.; Tran, Dinh T.

    2015-02-01

    We introduce and study suitable Poisson structures for four-dimensional maps derived as lifts and specific periodic reductions of integrable lattice equations. These maps are Poisson with respect to these structures and the corresponding integrals are in involution.

  2. Spring-Block Model Reveals Region-Like Structures

    PubMed Central

    Máté, Gabriell; Néda, Zoltán; Benedek, József

    2011-01-01

    A mechanical spring-block model is used for realizing an objective space partition of settlements from a geographic territory in region-like structures. The method is based on the relaxation-dynamics of the spring-block system and reveals in a hierarchical manner region-like entities at different spatial scales. It takes into account in an elegant manner both the spatiality of the elements and the connectivity relations among them. Spatiality is taken into account by using the geographic coordinates of the settlements, and by detecting the neighbors with the help of a Delaunay triangulation. Connectivity between neighboring settlements are quantified using a Pearson-like correlation for the relative variation of a relevant socio-economic parameter (population size, GDP, tax payed per inhabitant, etc.). The method is implemented in an interactive JAVA application and it is applied with success for an artificially generated society and for the case of USA, Hungary and Transylvania. PMID:21346819

  3. Spring-block model reveals region-like structures.

    PubMed

    Máté, Gabriell; Néda, Zoltán; Benedek, József

    2011-01-01

    A mechanical spring-block model is used for realizing an objective space partition of settlements from a geographic territory in region-like structures. The method is based on the relaxation-dynamics of the spring-block system and reveals in a hierarchical manner region-like entities at different spatial scales. It takes into account in an elegant manner both the spatiality of the elements and the connectivity relations among them. Spatiality is taken into account by using the geographic coordinates of the settlements, and by detecting the neighbors with the help of a Delaunay triangulation. Connectivity between neighboring settlements are quantified using a Pearson-like correlation for the relative variation of a relevant socio-economic parameter (population size, GDP, tax payed per inhabitant, etc.). The method is implemented in an interactive JAVA application and it is applied with success for an artificially generated society and for the case of USA, Hungary and Transylvania. PMID:21346819

  4. SAXS studies of the structure of a BCC-ordered block copolymer melt subjected to uniaxial extensional flow

    NASA Astrophysics Data System (ADS)

    Burghardt, Wesley; McCready, Erica

    We report in situ small-angle x-ray scattering (SAXS) investigations of a spherically-ordered block copolymer melt with a low styrene content (13%) resulting in spherical polystyrene microdomains ordered in BCC lattice. Melt annealing after clearing above the ODT produces ordered samples that have a macroscopically random orientation distribution of BCC 'grains'. Melt samples are subjected to uniaxial extensional flow in a counter-rotating drum extensional flow fixture housed in an oven with synchrotron x-ray access. During flow, initially isotropic diffraction rings in SAXS patterns become deformed, reflecting distortion of the BCC lattice. Diffracted intensity also concentrates azimuthally, indicating macroscopic alignment of the BCC lattice. There is evidence that extensional flow leads to progressive disordering of the BCC structure, with loss of higher order peaks and the emergence of a diffuse 'halo' of scattering. While the primary diffraction peak is visible in directions parallel and perpendicular to the stretching direction, the deformation of the lattice d-spacing follows affine deformation. Indications of ordering persist to higher strains in samples stretched at higher extension rates, and evidence of affine lattice deformation persists to very high strains (Hencky

  5. Electrically Tunable Soft-Solid Block Copolymer Structural Color.

    PubMed

    Park, Tae Joon; Hwang, Sun Kak; Park, Sungmin; Cho, Sung Hwan; Park, Tae Hyun; Jeong, Beomjin; Kang, Han Sol; Ryu, Du Yeol; Huh, June; Thomas, Edwin L; Park, Cheolmin

    2015-12-22

    One-dimensional photonic crystals based on the periodic stacking of two different dielectric layers have been widely studied, but the fabrication of mechanically flexible polymer structural color (SC) films, with electro-active color switching, remains challenging. Here, we demonstrate free-standing electric field tunable ionic liquid (IL) swollen block copolymer (BCP) films. Placement of a polymer/ionic liquid film-reservoir adjacent to a self-assembled poly(styrene-block-quaternized 2-vinylpyridine) (PS-b-QP2VP) copolymer SC film allowed the development of red (R), green (G), and blue (B) full-color SC block copolymer films by swelling of the QP2VP domains by the ionic liquid associated with water molecules. The IL-polymer/BCP SC film is mechanically flexible with excellent color stability over several days at ambient conditions. The selective swelling of the QP2VP domains could be controlled by both the ratio of the IL to a polymer in the gel-like IL reservoir layer and by an applied voltage in the range of -3 to +6 V using a metal/IL reservoir/SC film/IL reservoir/metal capacitor type device. PMID:26505787

  6. Modification of nanofibrillated cellulose using amphiphilic block-structured galactoglucomannans.

    PubMed

    Lozhechnikova, Alina; Dax, Daniel; Vartiainen, Jari; Willför, Stefan; Xu, Chunlin; Österberg, Monika

    2014-09-22

    Nanofibrillated cellulose (NFC) and hemicelluloses have shown to be highly promising renewable components both as barrier materials and in novel biocomposites. However, the hydrophilic nature of these materials restricts their use in some applications. In this work, the usability of modified O-acetyl galactoglucomannan (GGM) for modification of NFC surface properties was studied. Four GGM-block-structured, amphiphilic derivatives were synthesized using either fatty acids or polydimethylsiloxane as hydrophobic tails. The adsorption of these GGM derivatives was consecutively examined in aqueous solution using a quartz crystal microbalance with dissipation monitoring (QCM-D). It was found that the hydrophobic tails did not hinder adsorption of the GGM derivatives to cellulose, which was concluded to be due to the presence of the native GGM-block with high affinity to cellulose. The layer properties of the adsorbed block-co-polymers were discussed and evaluated. Self-standing NFC films were further prepared and coated with the GGM derivatives and the effect of the surface modification on wetting properties and oxygen permeability (OP) of the modified films was assessed. PMID:24906743

  7. Adaptive bimaterial lattices to mitigate thermal expansion mismatch stresses in satellite structures

    NASA Astrophysics Data System (ADS)

    Toropova, Marina M.; Steeves, Craig A.

    2015-08-01

    Earth-orbiting satellites regularly pass from sunlight to shade and back; these transitions are typically accompanied by significant temperature changes. When adjoining parts of a satellite that are made of different materials are subjected to large temperature changes, thermal mismatch stresses arise that are a function of the temperature change and the difference in coefficients of thermal expansion (CTEs) between the two materials. These thermal stresses are linked to undesirable deformation and, through long-term cycling, fatigue and failure of the structure. This paper describes a type of anisotropic lattice that can serve as a stress-free adaptor between two materials, eliminating thermal mismatch stresses and their concomitant consequences. The lattices consist of planar nonidentical anisotropic bimaterial cells, each designed based on a virtual triangle. Physically the cells consist of a triangle made of material with higher CTE surrounded by a hexagon made of material with lower CTE. Different skew angles of the hexagon make a particular cell and the whole lattice anisotropic. The cells can be designed and combined in a lattice in such a way that one edge of the lattice has CTE that coincides with the CTE of the first part of the structure (substrate 1), while the other edge of the lattice has CTE equal to the CTE of the second part of the structure (substrate 2). If all joints between the parts of each cell, neighbouring cells, and the lattice and the substrates are pinned, the whole structure will be free of thermal stresses. This paper will discuss the fundamental principles governing such lattices, their refinement for special circumstances, and opportunities for improving the structural performance of the lattices. This will be presented coupled to a rational strategy for lattice design.

  8. Defect Structures in Block Copolymer/Nanoparticle Blends

    NASA Astrophysics Data System (ADS)

    Ryu, Hyung Ju; Bockstaller, Michael

    2009-03-01

    We present a systematic study of the implications of nanoparticle additives on the defect formation in block copolymer/nanoparticle blends (BCP). The morphology of lamellar styrene/isoprene-based di- and triblock copolymers blended with polystyrene-coated gold nanocrystals at various filling fractions was analyzed using electron microscopy using stereology and image reconstruction. Three structural characteristics, i.e. the grain size distribution, grain orientation distribution and grain boundary structure, were analyzed as a function of polymer chain architecture, particle filling fraction and film processing conditions. With increasing particle filling fraction the average anisotropy as well as average grain size is observed to decrease as is the rate of grain growth during thermal annealing. The results are interpreted in terms of the stabilization of grain boundary structures through segregation of particle fillers to the grain boundary regions.

  9. Impact of lattice distortion and electron doping on α-MoO3 electronic structure

    PubMed Central

    Huang, Peng-Ru; He, Yao; Cao, Chao; Lu, Zheng-Hong

    2014-01-01

    Band structure of transition metal oxides plays a critical role in many applications such as photo-catalysis, photovoltaics, and electroluminescent devices. In this work we report findings that the band structure of MoO3 can be significantly altered by a distortion in the octahedral coordination structure. We discovered that, in addition to epitaxial type of structural strain, chemical force such as hydrogen inclusion can also cause extended lattice distortion. The lattice distortion in hydrogenated MoO3 led to a significant reduction of the energy gap, overshadowing the Moss-Burstein effect of band filling. Charge doping simulations revealed that filling of conduction band drives the lattice distortion. This suggests that any charge transfer or n-type electron doping could lead to lattice distortion and consequentially a reduction in energy gap. PMID:25410814

  10. Piezoelectricity and pyroelectricity in polyvinylidene fluoride - Influence of the lattice structure

    NASA Technical Reports Server (NTRS)

    Purvis, C. K.; Taylor, P. L.

    1983-01-01

    Piezoelectric and pyroelectric responses of beta-phase (Phase I) polyvinylidene fluoride are predicted for a model system of polarizable point dipoles. The model incorporates the influence of the orthorhombic crystal structure by including the dependence of the internal electric field on the lattice parameters. Strong anisotropy in the piezoelectric response under uniaxial stress is predicted as a consequence of the orthorhombic lattice structure. Predictions are found to be in reasonable agreement with room-temperature experimental data.

  11. Loading mode dependent effective properties of octet-truss lattice structures using 3D-printing

    NASA Astrophysics Data System (ADS)

    Challapalli, Adithya

    Cellular materials, often called lattice materials, are increasingly receiving attention for their ultralight structures with high specific strength, excellent impact absorption, acoustic insulation, heat dissipation media and compact heat exchangers. In alignment with emerging additive manufacturing (AM) technology, realization of the structural applications of the lattice materials appears to be becoming faster. Considering the direction dependent material properties of the products with AM, by directionally dependent printing resolution, effective moduli of lattice structures appear to be directionally dependent. In this paper, a constitutive model of a lattice structure, which is an octet-truss with a base material having an orthotropic material property considering AM is developed. In a case study, polyjet based 3D printing material having an orthotropic property with a 9% difference in the principal direction provides difference in the axial and shear moduli in the octet-truss by 2.3 and 4.6%. Experimental validation for the effective properties of a 3D printed octet-truss is done for uniaxial tension and compression test. The theoretical value based on the micro-buckling of truss member are used to estimate the failure strength. Modulus value appears a little overestimate compared with the experiment. Finite element (FE) simulations for uniaxial compression and tension of octettruss lattice materials are conducted. New effective properties for the octet-truss lattice structure are developed considering the observed behavior of the octet-truss structure under macroscopic compression and tension trough simulations.

  12. Lattice Matching (LM)—Prevention of Inadvertent Duplicate Publications of Crystal Structures

    PubMed Central

    Mighell, Alan D.

    2002-01-01

    Lattice-matching techniques have proved to be extremely effective for the identification of unknown crystalline materials. A commonly employed lattice-matching strategy is based on matching the reduced cell of an unknown against a database of known materials represented by their respective standard reduced cells. The success of the method relies on the fact that the lattice or the lattice plus chemical information (e.g., element types) is highly characteristic of a material—like a fingerprint. Because of its intrinsic power, the procedure has many and diverse applications—in materials characterization, in nano-technology, in epitaxial growth, in materials design, etc. An especially fruitful role for the method is in the journal publication process as the quality of the scientific literature can be enhanced. The focus herein is on the major role that lattice matching can play in the prevention of inadvertent duplicate publications of the same structure and in the determination of key cross-references.

  13. Mechanical and electrical strain response of a piezoelectric auxetic PZT lattice structure

    NASA Astrophysics Data System (ADS)

    Fey, Tobias; Eichhorn, Franziska; Han, Guifang; Ebert, Kathrin; Wegener, Moritz; Roosen, Andreas; Kakimoto, Ken-ichi; Greil, Peter

    2016-01-01

    A two-dimensional auxetic lattice structure was fabricated from a PZT piezoceramic. Tape casted and sintered sheets with a thickness of 530 μm were laser cut into inverted honeycomb lattice structure with re-entrant cell geometry (θ = -25°) and poling direction oriented perpendicular to the lattice plane. The in-plane strain response upon applying an uniaxial compression load as well as an electric field perpendicular to the lattice plane were analyzed by a 2D image data detection analysis. The auxetic lattice structure exhibits orthotropic deformation behavior with a negative in-plane Poisson’s ratio of -2.05. Compared to PZT bulk material the piezoelectric auxetic lattice revealed a strain amplification by a factor of 30-70. Effective transversal coupling coefficients {{d}al}31 of the PZT lattice exceeding 4 × 103 pm V-1 were determined which result in an effective hydrostatic coefficient {{d}al}h 66 times larger than that of bulk PZT.

  14. Lattice and defect structures of polymerizable diacetylene Langmuir-Blodgett films studied by scanning force microscopy

    NASA Astrophysics Data System (ADS)

    Vithana, Hemasiri; Johnson, David; Shih, Raymond; Mann, J. A., Jr.; Lando, Jerome

    The Scanning Force Microscope has been used to study the lattice and defect structures of multilayers of the unsaturated fatty acid, 12-8- diacetylene (10,12-Pentacosadiynoic Acid) in ambient conditions. Films were prepared by the Langmuir-Blodgett technique on ordinary microscope glass and Indium Tin Oxide coated glass. Lattice structures were deduced from the well resolved molecular images and before polymerization found to be nearly centered rectangular with lattice parameters (0.88 +/- 0.06)nm and (0.51 +/- 0.04)nm. After exposing to UV radiation for polymerization the lattice structure changed to an oblique lattice with lattice parameters (0.466 +/- 0.008)nm and (0.55 +/- 0.01)nm. Molecular level defects such as dislocations and grain boundaries were resolved in these films very clearly. Observation of these kind of defects implies that it is possible to reliably image the real surface molecules under ambient conditions. Polymerization was found to take place in one of the lattice directions and the modulation perpendicular to that direction was more pronounced than along the polymer backbone.

  15. Structure of characteristic Lyapunov vectors in anharmonic Hamiltonian lattices

    NASA Astrophysics Data System (ADS)

    Romero-Bastida, M.; Pazó, Diego; López, Juan M.; Rodríguez, Miguel A.

    2010-09-01

    In this work we perform a detailed study of the scaling properties of Lyapunov vectors (LVs) for two different one-dimensional Hamiltonian lattices: the Fermi-Pasta-Ulam and Φ4 models. In this case, characteristic (also called covariant) LVs exhibit qualitative similarities with those of dissipative lattices but the scaling exponents are different and seemingly nonuniversal. In contrast, backward LVs (obtained via Gram-Schmidt orthonormalizations) present approximately the same scaling exponent in all cases, suggesting it is an artificial exponent produced by the imposed orthogonality of these vectors. We are able to compute characteristic LVs in large systems thanks to a “bit reversible” algorithm, which completely obviates computer memory limitations.

  16. Correlations between designability and various structural characteristics of protein lattice models

    NASA Astrophysics Data System (ADS)

    Yang, Jian-Yi; Yu, Zu-Guo; Anh, Vo

    2007-05-01

    Using six kinds of lattice types (4×4, 5×5, and 6×6 square lattices; 3×3×3 cubic lattice; and 2+3+4+3+2 and 4+5+6+5+4 triangular lattices), three different size alphabets (HP, HNUP, and 20 letters), and two energy functions, the designability of protein structures is calculated based on random samplings of structures and common biased sampling (CBS) of protein sequence space. Then three quantities stability (average energy gap), foldability, and partnum of the structure, which are defined to elucidate the designability, are calculated. The authors find that whatever the type of lattice, alphabet size, and energy function used, there will be an emergence of highly designable (preferred) structure. For all cases considered, the local interactions reduce degeneracy and make the designability higher. The designability is sensitive to the lattice type, alphabet size, energy function, and sampling method of the sequence space. Compared with the random sampling method, both the CBS and the Metropolis Monte Carlo sampling methods make the designability higher. The correlation coefficients between the designability, stability, and foldability are mostly larger than 0.5, which demonstrate that they have strong correlation relationship. But the correlation relationship between the designability and the partnum is not so strong because the partnum is independent of the energy. The results are useful in practical use of the designability principle, such as to predict the protein tertiary structure.

  17. Correlations between designability and various structural characteristics of protein lattice models.

    PubMed

    Yang, Jian-Yi; Yu, Zu-Guo; Anh, Vo

    2007-05-21

    Using six kinds of lattice types (4 x 4, 5 x 5, and 6 x 6 square lattices; 3 x 3 x 3 cubic lattice; and 2+3+4+3+2 and 4+5+6+5+4 triangular lattices), three different size alphabets (HP, HNUP, and 20 letters), and two energy functions, the designability of protein structures is calculated based on random samplings of structures and common biased sampling (CBS) of protein sequence space. Then three quantities stability (average energy gap), foldability, and partnum of the structure, which are defined to elucidate the designability, are calculated. The authors find that whatever the type of lattice, alphabet size, and energy function used, there will be an emergence of highly designable (preferred) structure. For all cases considered, the local interactions reduce degeneracy and make the designability higher. The designability is sensitive to the lattice type, alphabet size, energy function, and sampling method of the sequence space. Compared with the random sampling method, both the CBS and the Metropolis Monte Carlo sampling methods make the designability higher. The correlation coefficients between the designability, stability, and foldability are mostly larger than 0.5, which demonstrate that they have strong correlation relationship. But the correlation relationship between the designability and the partnum is not so strong because the partnum is independent of the energy. The results are useful in practical use of the designability principle, such as to predict the protein tertiary structure. PMID:17523837

  18. The block structure and Quaternary strike-slip block rotation of central Japan

    NASA Astrophysics Data System (ADS)

    Kanaori, Yuji; Kawakami, Shin-Ichi; Yairi, Kenji

    1992-02-01

    Central Japan is situated on the inflection point of the bow-shaped Japanese islands. Numerous NW-SE trending active faults, arranged in parallel at intervals of 20 to 80 km are found in this area. These active faults are more than 30 km long with shattered zones from 30 to 300 m wide. Several active faults constitute a given block boundary, which serves as the dividing line for one of the four blocks that make up central Japan. The block boundaries require careful study since numerous historical earth-quakes have occurred along these lines. Offset measurements of basement rocks, created during the Quaternary period due to left-lateral faulting, amount to 1 to 7 km. Gravity lineaments, which link points of sudden change and saddles of Bouguer anomalies, are clearly found along the block boundaries. The NW-SE trending active faults appearing on the ground surface are associated with motions of the block boundaries. Block rotational movement, caused by left-lateral faulting, plays an important role in the crustal deformation of central Japan. Rotational angles of the blocks calculated from the amount of displacement of basement rocks, initiated during the Quaternary period, are estimated to be 3° to 7° in a clockwise manner.

  19. Efficient Multiplexer FPGA Block Structures Based on G4FETs

    NASA Technical Reports Server (NTRS)

    Vatan, Farrokh; Fijany, Amir

    2009-01-01

    Generic structures have been conceived for multiplexer blocks to be implemented in field-programmable gate arrays (FPGAs) based on four-gate field-effect transistors (G(sup 4)FETs). This concept is a contribution to the continuing development of digital logic circuits based on G4FETs and serves as a further demonstration that logic circuits based on G(sup 4)FETs could be more efficient (in the sense that they could contain fewer transistors), relative to functionally equivalent logic circuits based on conventional transistors. Results in this line of development at earlier stages were summarized in two previous NASA Tech Briefs articles: "G(sup 4)FETs as Universal and Programmable Logic Gates" (NPO-41698), Vol. 31, No. 7 (July 2007), page 44, and "Efficient G4FET-Based Logic Circuits" (NPO-44407), Vol. 32, No. 1 ( January 2008), page 38 . As described in the first-mentioned previous article, a G4FET can be made to function as a three-input NOT-majority gate, which has been shown to be a universal and programmable logic gate. The universality and programmability could be exploited to design logic circuits containing fewer components than are required for conventional transistor-based circuits performing the same logic functions. The second-mentioned previous article reported results of a comparative study of NOT-majority-gate (G(sup 4)FET)-based logic-circuit designs and equivalent NOR- and NAND-gate-based designs utilizing conventional transistors. [NOT gates (inverters) were also included, as needed, in both the G(sup 4)FET- and the NOR- and NAND-based designs.] In most of the cases studied, fewer logic gates (and, hence, fewer transistors), were required in the G(sup 4)FET-based designs. There are two popular categories of FPGA block structures or architectures: one based on multiplexers, the other based on lookup tables. In standard multiplexer- based architectures, the basic building block is a tree-like configuration of multiplexers, with possibly a few

  20. H-T Phase Diagram of Flux Line Lattice Structure in YNi2B2C

    NASA Astrophysics Data System (ADS)

    Sakiyama, N.; Tsukagoshi, H.; Yano, F.; Nagata, T.; Kawano-Furukawa, H.; Yoshizawa, H.; Yethiraj, M.; Takeya, H.; Suzuki, J.

    2006-09-01

    The detailed flux line lattice (FLL) structure in YNi2B2C was investigated using small angle neutron scattering and the complete H-T phase diagram was determined. The FLL in YNi2B2C shows a change of symmetry only in the low magnetic field region between 0.05 to 0.2 T. The observed square lattice is governed by an anisotropic Fermi velocity. Contrary to the theoretical prediction, a square lattice driven by an anisotropic superconducting gap does not appear below 5 T.

  1. Apodized structures for the integration of defect sites into photonic lattices

    SciTech Connect

    Boguslawski, Martin Kelberer, Andreas; Rose, Patrick; Denz, Cornelia

    2014-09-15

    We introduce a versatile concept to optically induce photonic structures of local refractive index modulations as well as photonic lattices holding single defect sites. For a given structure, we develop a set of nondiffracting beams obtained by fractionalizing the corresponding spatial spectrum. By combining this set in a multiplexing procedure, we achieve an incoherent combination of all individual structures of the set resulting in a locally addressable refractive index manipulation. We exemplarily present experimental results for apodized, meaning locally confined index changes in a photorefractive crystal resembling a sixfold and a circular symmetric structure. By an additional multiplexing step, we furthermore create periodic photonic lattices featuring embedded defects.

  2. On complexity of trellis structure of linear block codes

    NASA Technical Reports Server (NTRS)

    Lin, Shu

    1990-01-01

    The trellis structure of linear block codes (LBCs) is discussed. The state and branch complexities of a trellis diagram (TD) for a LBC is investigated. The TD with the minimum number of states is said to be minimal. The branch complexity of a minimal TD for a LBC is expressed in terms of the dimensions of specific subcodes of the given code. Then upper and lower bounds are derived on the number of states of a minimal TD for a LBC, and it is shown that a cyclic (or shortened cyclic) code is the worst in terms of the state complexity among the LBCs of the same length and dimension. Furthermore, it is shown that the structural complexity of a minimal TD for a LBC depends on the order of its bit positions. This fact suggests that an appropriate permutation of the bit positions of a code may result in an equivalent code with a much simpler minimal TD. Boolean polynomial representation of codewords of a LBC is also considered. This representation helps in study of the trellis structure of the code. Boolean polynomial representation of a code is applied to construct its minimal TD. Particularly, the construction of minimal trellises for Reed-Muller codes and the extended and permuted binary primitive BCH codes which contain Reed-Muller as subcodes is emphasized. Finally, the structural complexity of minimal trellises for the extended and permuted, and double-error-correcting BCH codes is analyzed and presented. It is shown that these codes have relatively simple trellis structure and hence can be decoded with the Viterbi decoding algorithm.

  3. A Computationally Efficient Modeling Approach for Predicting Mechanical Behavior of Cellular Lattice Structures

    NASA Astrophysics Data System (ADS)

    Karamooz Ravari, M. R.; Kadkhodaei, M.

    2015-01-01

    As the fabrication and characterization of cellular lattice structures are time consuming and expensive, development of simple models is vital. In this paper, a new approach is presented to model the mechanical stress-strain curve of cellular lattices with low computational efforts. To do so, first, a single strut of the lattice is modeled with its imperfections and defects. The stress-strain of a specimen fabricated with the same processing parameters as those used for the lattice is used as the base material. Then, this strut is simulated in simple tension, and its stress-strain curve is obtained. After that, a unit cell of the lattice is simulated without any imperfections, and the material parameters of the single strut are attributed to the bulk material. Using this method, the stress-strain behavior of the lattice is obtained and shown to be in a good agreement with the experimental result. Accordingly, this paper presents a computationally efficient method for modeling the mechanical properties of cellular lattices with a reasonable accuracy using the material parameters of simple tension tests. The effects of the single strut's length and its micropores on its mechanical properties are also assessed.

  4. Structure and flow properties of block copolyelectrolyte hydrogels

    NASA Astrophysics Data System (ADS)

    Srivastava, Samanvaya; Tirrell, Matthew

    2015-03-01

    Polyelectrolyte complexes (PEC) are dense, polymer-rich phases that form when oppositely charged polyelectrolyte chains spontaneously associate and phase separate in aqueous mediums. Bulk phase separation of the PECs can be evaded by combining one or both of the polyelectrolytes with a neutral polymer, thus engineering pathways for self-assembly of PEC based micelles and hydrogels with large-scale ordering of the nanoscale PEC domains. The PEC domains in these assemblies can encapsulate both hydrophobic and hydrophilic therapeutics and thus have tremendous potential in drug delivery, diagnostic and tissue engineering applications. This study will present insights on the equilibrium structure and self-assembly kinetics of PEC hybrid hydrogels through detailed rheology studies of self-assembled materials comprising of functionalized polyallyl glycidyl ethers (PAGE) connected to either single poly(ethylene glycol) (PEG) chain to form diblock copolymers or as functionalized end-groups on a triblock copolymer with a PEG midblock. The effect of key parameters such as polymer concentration, polymer block lengths, salt, ionic strength, and degree of charge mismatch on the equilibrium materials properties will be discussed, with a special emphasis on the temporal evolution of flow properties, and will lead to comparisons with the rheology models for associating polymers. Complementary studies with extensive static and dynamic light, X-ray and neutron scattering investigations will also be presented, thus providing a comprehensive structural description of these materials.

  5. Direct observation of Σ7 domain boundary core structure in magnetic skyrmion lattice.

    PubMed

    Matsumoto, Takao; So, Yeong-Gi; Kohno, Yuji; Sawada, Hidetaka; Ikuhara, Yuichi; Shibata, Naoya

    2016-02-01

    Skyrmions are topologically protected nanoscale magnetic spin entities in helical magnets. They behave like particles and tend to form hexagonal close-packed lattices, like atoms, as their stable structure. Domain boundaries in skyrmion lattices are considered to be important as they affect the dynamic properties of magnetic skyrmions. However, little is known about the fine structure of such skyrmion domain boundaries. We use differential phase contrast scanning transmission electron microscopy to directly visualize skyrmion domain boundaries in FeGe1-x Si x induced by the influence of an "edge" of a crystal grain. Similar to hexagonal close-packed atomic lattices, we find the formation of skyrmion "Σ7" domain boundary, whose orientation relationship is predicted by the coincidence site lattice theory to be geometrically stable. On the contrary, the skyrmion domain boundary core structure shows a very different structure relaxation mode. Individual skyrmions can flexibly change their size and shape to accommodate local coordination changes and free volumes formed at the domain boundary cores. Although atomic rearrangement is a common structural relaxation mode in crystalline grain boundaries, skyrmions show very unique and thus different responses to such local lattice disorders. PMID:26933690

  6. Direct observation of Σ7 domain boundary core structure in magnetic skyrmion lattice

    PubMed Central

    Matsumoto, Takao; So, Yeong-Gi; Kohno, Yuji; Sawada, Hidetaka; Ikuhara, Yuichi; Shibata, Naoya

    2016-01-01

    Skyrmions are topologically protected nanoscale magnetic spin entities in helical magnets. They behave like particles and tend to form hexagonal close-packed lattices, like atoms, as their stable structure. Domain boundaries in skyrmion lattices are considered to be important as they affect the dynamic properties of magnetic skyrmions. However, little is known about the fine structure of such skyrmion domain boundaries. We use differential phase contrast scanning transmission electron microscopy to directly visualize skyrmion domain boundaries in FeGe1−xSix induced by the influence of an “edge” of a crystal grain. Similar to hexagonal close-packed atomic lattices, we find the formation of skyrmion “Σ7” domain boundary, whose orientation relationship is predicted by the coincidence site lattice theory to be geometrically stable. On the contrary, the skyrmion domain boundary core structure shows a very different structure relaxation mode. Individual skyrmions can flexibly change their size and shape to accommodate local coordination changes and free volumes formed at the domain boundary cores. Although atomic rearrangement is a common structural relaxation mode in crystalline grain boundaries, skyrmions show very unique and thus different responses to such local lattice disorders. PMID:26933690

  7. Nonlinear excitations in the honeycomb lattice: Beyond the high-symmetry points of the band structure

    NASA Astrophysics Data System (ADS)

    Arévalo, Edward; Morales-Molina, Luis

    2016-05-01

    The interplay between nonlinearity and the band structure of pristine honeycomb lattices is systematically explored. For that purpose, a theory of collective excitations valid for the first Brillouin zone of the lattice is developed. Closed-form expressions of two-dimensional excitations are derived for Bloch wave numbers beyond the high-symmetry points of the band structure. A description of the regions of validity of different nonlinear excitations in the first-Brillouin zone is given. We find that the unbounded nature of these excitations in nonlinear honeycomb latices is a signature of the strong influence of the Dirac cones in other parts of the band structure.

  8. Temperature Dependent Structure of BiFeO3: Probing For Spin Lattice Correlations

    NASA Astrophysics Data System (ADS)

    Tyson, Trevor; Yu, Tian; Zhang, Han; Abeykoon, Milinda

    The local structure of BiFeO3 has been measured over a broad range of temperatures and in magnetic fields. This detailed study explores the nature of the coupling of magnetism and with the lattice on crossing magnetic transitions. Estimates on the structural changes are given. This work is supported by DOE Grant DE-FG02-07ER46402.

  9. Interaction of magnetoacoustic waves with flux-line lattice in superconducting-ferrite layered structure

    SciTech Connect

    Sayko, G.V.; Bugaev, A.S.; Popkov, A.F.

    1994-12-31

    The authors consider vortex lattice interaction with transverse surface magnetoacoustic wave in high-{Tc} superconductor-ferrite structure. It has been found that the magnetoacoustic waves excited in the ferrite can be efficiently coupled with vortex structure in superconducting film. The nonlinear effect of vortex drift as well as the possibility of the wave amplification are discussed.

  10. Protein Block Expert (PBE): a web-based protein structure analysis server using a structural alphabet.

    PubMed

    Tyagi, M; Sharma, P; Swamy, C S; Cadet, F; Srinivasan, N; de Brevern, A G; Offmann, B

    2006-07-01

    Encoding protein 3D structures into 1D string using short structural prototypes or structural alphabets opens a new front for structure comparison and analysis. Using the well-documented 16 motifs of Protein Blocks (PBs) as structural alphabet, we have developed a methodology to compare protein structures that are encoded as sequences of PBs by aligning them using dynamic programming which uses a substitution matrix for PBs. This methodology is implemented in the applications available in Protein Block Expert (PBE) server. PBE addresses common issues in the field of protein structure analysis such as comparison of proteins structures and identification of protein structures in structural databanks that resemble a given structure. PBE-T provides facility to transform any PDB file into sequences of PBs. PBE-ALIGNc performs comparison of two protein structures based on the alignment of their corresponding PB sequences. PBE-ALIGNm is a facility for mining SCOP database for similar structures based on the alignment of PBs. Besides, PBE provides an interface to a database (PBE-SAdb) of preprocessed PB sequences from SCOP culled at 95% and of all-against-all pairwise PB alignments at family and superfamily levels. PBE server is freely available at http://bioinformatics.univ-reunion.fr/PBE/. PMID:16844973

  11. Parallel Block Structured Adaptive Mesh Refinement on Graphics Processing Units

    SciTech Connect

    Beckingsale, D. A.; Gaudin, W. P.; Hornung, R. D.; Gunney, B. T.; Gamblin, T.; Herdman, J. A.; Jarvis, S. A.

    2014-11-17

    Block-structured adaptive mesh refinement is a technique that can be used when solving partial differential equations to reduce the number of zones necessary to achieve the required accuracy in areas of interest. These areas (shock fronts, material interfaces, etc.) are recursively covered with finer mesh patches that are grouped into a hierarchy of refinement levels. Despite the potential for large savings in computational requirements and memory usage without a corresponding reduction in accuracy, AMR adds overhead in managing the mesh hierarchy, adding complex communication and data movement requirements to a simulation. In this paper, we describe the design and implementation of a native GPU-based AMR library, including: the classes used to manage data on a mesh patch, the routines used for transferring data between GPUs on different nodes, and the data-parallel operators developed to coarsen and refine mesh data. We validate the performance and accuracy of our implementation using three test problems and two architectures: an eight-node cluster, and over four thousand nodes of Oak Ridge National Laboratory’s Titan supercomputer. Our GPU-based AMR hydrodynamics code performs up to 4.87× faster than the CPU-based implementation, and has been scaled to over four thousand GPUs using a combination of MPI and CUDA.

  12. Generation of high-resolution kagome lattice structures using extreme ultraviolet interference lithography

    NASA Astrophysics Data System (ADS)

    Wang, Li; Terhalle, Bernd; Guzenko, Vitaliy A.; Farhan, Alan; Hojeij, Mohamad; Ekinci, Yasin

    2012-08-01

    High-resolution kagome lattice structures with feature sizes down to the sub-50 nm regime are fabricated using diffraction-based extreme ultraviolet interference lithography. The resulting interference pattern of multiple beams is sensitive to the relative phase of the interfering beams. The precise control of their phases is achieved by precise positioning of transmission diffraction gratings on a mask using a high-end electron beam lithography tool. The presented method may find applications in providing high-resolution and large-area kagome lattice structures for studies on frustrated magnetic systems, photonic crystals, and plasmonics.

  13. Vortex lattice structures in YNi{sub 2}B{sub 2}C

    SciTech Connect

    Yethiraj, M.; Paul, D.M.; Tomy, C.V.; Forgan, E.M.

    1997-12-01

    The authors observe a flux lattice with square symmetry in the superconductor YNi{sub 2}B{sub 2}C when the applied field is parallel to the c-axis of the crystal. A square lattice observed previously in the isostructural magnetic analog ErNi{sub 2}B{sub 2}C was attributed to the interaction between magnetic order in that system and the flux lattice. Since the Y-based compound does not order magnetically, it is clear that the structure of the flux lattice is unrelated to magnetic order. In fact, they show that the flux lines have a square cross-section when the applied field is parallel to the c-axis of the crystal, since the measured penetration depth along the 100 crystal direction is larger than the penetration depth along the 110 by approximately 60%. This is the likely reason for the square symmetry of the lattice. Although they find considerable disorder in the arrangement of the flux lines at 2.5T, no melting of the vortex lattice was observed.

  14. Emergent structure in a dipolar Bose gas in a one-dimensional lattice

    SciTech Connect

    Wilson, Ryan M.; Bohn, John L.

    2011-02-15

    We consider an ultracold dipolar Bose gas in a one-dimensional lattice. For a sufficiently large lattice recoil energy, such a system becomes a series of nonoverlapping Bose-Einstein condensates that interact via the long-range dipole-dipole interaction (ddi). We model this system via a coupled set of nonlocal Gross-Pitaevskii equations (GPEs) for lattices of both infinite and finite extent. We find significantly modified stability properties in the lattice due to the softening of a discrete roton-like mode, as well as ''islands'' in parameter space where biconcave densities are predicted to exist and that only exist in the presence of the other condensates on the lattice. We solve for the elementary excitations of the system to check the dynamical stability of these solutions and to uncover the nature of their collapse. By solving a coupled set of GPEs exactly on a full numeric grid, we show that this emergent biconcave structure can be realized in a finite lattice with atomic {sup 52}Cr.

  15. Emergent structure in a dipolar Bose gas in a one-dimensional lattice

    NASA Astrophysics Data System (ADS)

    Wilson, Ryan M.; Bohn, John L.

    2011-02-01

    We consider an ultracold dipolar Bose gas in a one-dimensional lattice. For a sufficiently large lattice recoil energy, such a system becomes a series of nonoverlapping Bose-Einstein condensates that interact via the long-range dipole-dipole interaction (ddi). We model this system via a coupled set of nonlocal Gross-Pitaevskii equations (GPEs) for lattices of both infinite and finite extent. We find significantly modified stability properties in the lattice due to the softening of a discrete roton-like mode, as well as “islands” in parameter space where biconcave densities are predicted to exist and that only exist in the presence of the other condensates on the lattice. We solve for the elementary excitations of the system to check the dynamical stability of these solutions and to uncover the nature of their collapse. By solving a coupled set of GPEs exactly on a full numeric grid, we show that this emergent biconcave structure can be realized in a finite lattice with atomic Cr52.

  16. Structural, elastic, and lattice dynamic stability of yttrium selenide (YSe) under pressure: A first principle study

    SciTech Connect

    Sahoo, B. D. Joshi, K. D.; Gupta, Satish C.

    2014-11-21

    Structural, elastic, and lattice dynamical stability of YSe has been investigated as a function of pressure through first principles electronic band structure calculations. The comparison of enthalpies of rocksalt type (B1) and CsCl type cubic (B2) structures determined as a function of pressure suggests that the B1 phase will transform to B2 structure at ∼32 (30 GPa at 300 K obtained from comparison of Gibbs free energy at 300 K). The transition is identified to be of first order in nature with a volume discontinuity of ∼6.2% at the transition pressure. Furthermore, the theoretically determined equation of state has been utilized to derive various physical quantities, such as zero pressure equilibrium volume, bulk modulus, and pressure derivative of bulk modulus. The single crystal elastic constants have been predicted at various pressures for both the B1 and B2 structures using the energy strain method. The activation barrier between B1 and B2 phases calculated at transition point is ∼19.7mRy/formula unit. Our lattice dynamic calculations show that both the B1 as well as B2 structures are lattice dynamically stable not only at ambient pressure but also at transition pressure. The B1 phase becomes lattice dynamically unstable at ∼112 GPa, i.e., much beyond the transition pressure. The effect of temperature on volume and bulk modulus of the YSe in B1 phase has also been examined.

  17. Crystal lattice and band structure of the intermediate high-pressure phase of PbSe.

    PubMed

    Streltsov, S V; Manakov, A Yu; Vokhmyanin, A P; Ovsyannikov, S V; Shchennikov, V V

    2009-09-23

    In the present paper the results of fitting synchrotron diffraction data are obtained for the intermediate high-pressure phase (9.5 GPa) of the lead selenide based compound Pb(1-x)Sn(x)Se (x = 0.125)-an optoelectronic as well as a thermoelectric material-for two types of lattice symmetries Pnma (space group #62) and Cmcm (space group #63). Both lattice parameters and positions of atoms for the above mentioned structures have been used in calculations of the electron structure of high-pressure phases. The main difference between the electronic properties for Cmcm and Pnma structures established in electronic structure calculations is that in the first one the PbSe compound was found to be a metal, while in the second a small semiconductor gap (E(G) = 0.12 eV) was obtained. Moreover, the forces in the Cmcm structure are an order of magnitude larger than those calculated for the Pnma lattice. In the optimized, Pnma structure within a generalized gradient approximation (GGA), the band gap increases up to E(G) = 0.27 eV. The result coincides with the data on thermoelectric power and electrical resistance data pointing to a semiconductor gap of ∼0.2 eV at ∼9.5 GPa. Thus, the Pmna type of lattice seems to be a preferable version for the intermediate phase compared with the Cmcm one. PMID:21832372

  18. Development of an Innovative Algorithm for Aerodynamics-Structure Interaction Using Lattice Boltzmann Method

    NASA Technical Reports Server (NTRS)

    Mei, Ren-Wei; Shyy, Wei; Yu, Da-Zhi; Luo, Li-Shi; Rudy, David (Technical Monitor)

    2001-01-01

    The lattice Boltzmann equation (LBE) is a kinetic formulation which offers an alternative computational method capable of solving fluid dynamics for various systems. Major advantages of the method are owing to the fact that the solution for the particle distribution functions is explicit, easy to implement, and the algorithm is natural to parallelize. In this final report, we summarize the works accomplished in the past three years. Since most works have been published, the technical details can be found in the literature. Brief summary will be provided in this report. In this project, a second-order accurate treatment of boundary condition in the LBE method is developed for a curved boundary and tested successfully in various 2-D and 3-D configurations. To evaluate the aerodynamic force on a body in the context of LBE method, several force evaluation schemes have been investigated. A simple momentum exchange method is shown to give reliable and accurate values for the force on a body in both 2-D and 3-D cases. Various 3-D LBE models have been assessed in terms of efficiency, accuracy, and robustness. In general, accurate 3-D results can be obtained using LBE methods. The 3-D 19-bit model is found to be the best one among the 15-bit, 19-bit, and 27-bit LBE models. To achieve desired grid resolution and to accommodate the far field boundary conditions in aerodynamics computations, a multi-block LBE method is developed by dividing the flow field into various blocks each having constant lattice spacing. Substantial contribution to the LBE method is also made through the development of a new, generalized lattice Boltzmann equation constructed in the moment space in order to improve the computational stability, detailed theoretical analysis on the stability, dispersion, and dissipation characteristics of the LBE method, and computational studies of high Reynolds number flows with singular gradients. Finally, a finite difference-based lattice Boltzmann method is

  19. Atomic and electronic structures of lattice mismatched Cu2O/TiO2 interfaces

    NASA Astrophysics Data System (ADS)

    Wang, Shuzhi; Kavaipatti, Balasubramaniam; Kim, Sung-Joo; Pan, Xiaoqing; Ramesh, Ramamoorthy; Ager, Joel W.; Wang, Lin-Wang

    2014-05-01

    Heterojunction interfaces between metal oxides are often highly lattice mismatched. The atomic and electronic structures of such interfaces, however, are not well understood. We have synthesized Cu2O/TiO2 heterojunction thin films with 13% lattice mismatch and studied the interface via experimental methods and large-scale density function theory calculations of supercells containing ˜1300 atoms. We find that an interface of epitaxial quality is formed via a coincidence site lattice of 8 Cu2O unit cells matching 9 TiO2 unit cells. Calculations reveal the existence of a dislocation core of the O sublattices at the interface and a random arrangement of one layer of interfacial Cu atoms. The interfacial electronic structure is found to be mostly determined by the interfacial Cu distribution, rather than by the O dislocation core. The conduction band minimum and valence band maximum states are spatially separated, and there is no strongly localized state near the core.

  20. Large-scale, Exhaustive Lattice-based Structural Auditing of SNOMED CT

    PubMed Central

    Zhang, Guo-Qiang; Bodenreider, Olivier

    2010-01-01

    One criterion for the well-formedness of ontologies is that their hierarchical structure forms a lattice. Formal Concept Analysis (FCA) has been used as a technique for assessing the quality of ontologies, but is not scalable to large ontologies such as SNOMED CT (> 300k concepts). We developed a methodology called Lattice-based Structural Auditing (LaSA), for auditing biomedical ontologies, implemented through automated SPARQL queries, in order to exhaustively identify all non-lattice pairs in SNOMED CT. The percentage of non-lattice pairs ranges from 0 to 1.66 among the 19 SNOMED CT hierarchies. Preliminary manual inspection of a limited portion of the over 544k non-lattice pairs, among over 356 million candidate pairs, revealed inconsistent use of precoordination in SNOMED CT, but also a number of false positives. Our results are consistent with those based on FCA, with the advantage that the LaSA pipeline is scalable and applicable to ontological systems consisting mostly of taxonomic links. PMID:21347113

  1. Large-Scale, Exhaustive Lattice-Based Structural Auditing of SNOMED CT

    NASA Astrophysics Data System (ADS)

    Zhang, Guo-Qiang

    One criterion for the well-formedness of ontologies is that their hierarchical structure form a lattice. Formal Concept Analysis (FCA) has been used as a technique for assessing the quality of ontologies, but is not scalable to large ontologies such as SNOMED CT. We developed a methodology called Lattice-based Structural Auditing (LaSA), for auditing biomedical ontologies, implemented through automated SPARQL queries, in order to exhaustively identify all non-lattice pairs in SNOMED CT. The percentage of non-lattice pairs ranges from 0 to 1.66 among the 19 SNOMED CT hierarchies. Preliminary manual inspection of a limited portion of the 518K non-lattice pairs, among over 34 million candidate pairs, revealed inconsistent use of precoordination in SNOMED CT, but also a number of false positives. Our results are consistent with those based on FCA, with the advantage that the LaSA computational pipeline is scalable and applicable to ontological systems consisting mostly of taxonomic links. This work is based on collaboration with Olivier Bodenreider from the National Library of Medicine, Bethesda, USA.

  2. Magnetic structure of light nuclei from lattice QCD

    DOE PAGESBeta

    Chang, Emmanuel; Detmold, William; Orginos, Kostas; Parreño, Assumpta; Savage, Martin J.; Tiburzi, Brian C.; Beane, Silas R.

    2015-12-09

    Lattice QCD with background magnetic fields is used to calculate the magnetic moments and magnetic polarizabilities of the nucleons and of light nuclei withmore » $$A\\le4$$, along with the cross-section for the $M1$ transition $$np\\rightarrow d\\gamma$$, at the flavor SU(3)-symmetric point where the pion mass is $$m_\\pi\\sim 806$$ MeV. These magnetic properties are extracted from nucleon and nuclear energies in six uniform magnetic fields of varying strengths. The magnetic moments are presented in a recent Letter. For the charged states, the extraction of the polarizability requires careful treatment of Landau levels, which enter non-trivially in the method that is employed. The nucleon polarizabilities are found to be of similar magnitude to their physical values, with $$\\beta_p=5.22(+0.66/-0.45)(0.23) \\times 10^{-4}$$ fm$^3$ and $$\\beta_n=1.253(+0.056/-0.067)(0.055) \\times 10^{-4}$$ fm$^3$, exhibiting a significant isovector component. The dineutron is bound at these heavy quark masses and its magnetic polarizability, $$\\beta_{nn}=1.872(+0.121/-0.113)(0.082) \\times 10^{-4}$$ fm$^3$ differs significantly from twice that of the neutron. A linear combination of deuteron scalar and tensor polarizabilities is determined by the energies of the $$j_z=\\pm 1$$ deuteron states, and is found to be $$\\beta_{d,\\pm 1}=4.4(+1.6/-1.5)(0.2) \\times 10^{-4}$$ fm$^3$. The magnetic polarizabilities of the three-nucleon and four-nucleon systems are found to be positive and similar in size to those of the proton, $$\\beta_{^{3}\\rm He}=5.4(+2.2/-2.1)(0.2) \\times 10^{-4}$$ fm$^3$, $$\\beta_{^{3}\\rm H}=2.6(1.7)(0.1) \\times 10^{-4}$$ fm$^3$, $$\\beta_{^{4}\\rm He}=3.4(+2.0/-1.9)(0.2) \\times 10^{-4}$$ fm$^3$. Mixing between the $j_z=0$ deuteron state and the spin-singlet $np$ state induced by the background magnetic field is used to extract the short-distance two-nucleon counterterm, $${\\bar L}_1$$, of the pionless effective theory for $NN$ systems (equivalent to the

  3. Magnetic structure of light nuclei from lattice QCD

    SciTech Connect

    Chang, Emmanuel; Detmold, William; Orginos, Kostas; Parreño, Assumpta; Savage, Martin J.; Tiburzi, Brian C.; Beane, Silas R.

    2015-12-09

    Lattice QCD with background magnetic fields is used to calculate the magnetic moments and magnetic polarizabilities of the nucleons and of light nuclei with $A\\le4$, along with the cross-section for the $M1$ transition $np\\rightarrow d\\gamma$, at the flavor SU(3)-symmetric point where the pion mass is $m_\\pi\\sim 806$ MeV. These magnetic properties are extracted from nucleon and nuclear energies in six uniform magnetic fields of varying strengths. The magnetic moments are presented in a recent Letter. For the charged states, the extraction of the polarizability requires careful treatment of Landau levels, which enter non-trivially in the method that is employed. The nucleon polarizabilities are found to be of similar magnitude to their physical values, with $\\beta_p=5.22(+0.66/-0.45)(0.23) \\times 10^{-4}$ fm$^3$ and $\\beta_n=1.253(+0.056/-0.067)(0.055) \\times 10^{-4}$ fm$^3$, exhibiting a significant isovector component. The dineutron is bound at these heavy quark masses and its magnetic polarizability, $\\beta_{nn}=1.872(+0.121/-0.113)(0.082) \\times 10^{-4}$ fm$^3$ differs significantly from twice that of the neutron. A linear combination of deuteron scalar and tensor polarizabilities is determined by the energies of the $j_z=\\pm 1$ deuteron states, and is found to be $\\beta_{d,\\pm 1}=4.4(+1.6/-1.5)(0.2) \\times 10^{-4}$ fm$^3$. The magnetic polarizabilities of the three-nucleon and four-nucleon systems are found to be positive and similar in size to those of the proton, $\\beta_{^{3}\\rm He}=5.4(+2.2/-2.1)(0.2) \\times 10^{-4}$ fm$^3$, $\\beta_{^{3}\\rm H}=2.6(1.7)(0.1) \\times 10^{-4}$ fm$^3$, $\\beta_{^{4}\\rm He}=3.4(+2.0/-1.9)(0.2) \\times 10^{-4}$ fm$^3$. Mixing between the $j_z=0$ deuteron state and the spin-singlet $np$ state induced by the background magnetic field is used to extract the short-distance two-nucleon counterterm, ${\\bar L}_1$, of the pionless effective theory for $NN$ systems (equivalent to the meson-exchange current

  4. BGRID: A block-structured grid generation code for wing sections

    NASA Technical Reports Server (NTRS)

    Chen, H. C.; Lee, K. D.

    1981-01-01

    The operation of the BGRID computer program is described for generating block-structured grids. Examples are provided to illustrate the code input and output. The application of a fully implicit AF (approximation factorization)-based computer code, called TWINGB (Transonic WING), for solving the 3D transonic full potential equation in conservation form on block-structured grids is also discussed.

  5. A lattice determination of moments of unpolarized nucleon structure functions using improved Wilson fermions

    SciTech Connect

    Goeckeler, M.; Horsley, R.; Pleiter, D.; Rakow, P.E.L.; Schierholz, G.

    2005-06-01

    Within the framework of quenched lattice QCD and using O(a) improved Wilson fermions and nonperturbative renormalization, a high statistics computation of low moments of the unpolarized nucleon structure functions is given. Particular attention is paid to the chiral and continuum extrapolations.

  6. Nuclear Physics from Lattice QCD: The Spectrum, Structure and Interactions of Hadrons

    SciTech Connect

    David Richards; Colin Morningstar; John Negele; Konstantinos Orginos; Martin Savage

    2007-02-09

    The importance of lattice QCD to our understanding of the structure, spectroscopy, and interaction of hadrons is decribed. Recent accomplishments in each of these areas is outlined, and the opportunities emerging with increasing computational power are identified. Milestones at the 10 Tflops-years, 100 Tflops-years and Petaflops-years scales are presented.

  7. Magnetic structure of light nuclei from lattice QCD

    NASA Astrophysics Data System (ADS)

    Chang, Emmanuel; Detmold, William; Orginos, Kostas; Parreño, Assumpta; Savage, Martin J.; Tiburzi, Brian C.; Beane, Silas R.; Nplqcd Collaboration

    2015-12-01

    Lattice QCD with background magnetic fields is used to calculate the magnetic moments and magnetic polarizabilities of the nucleons and of light nuclei with A ≤4 , along with the cross section for the M 1 transition n p →d γ , at the flavor SU(3)-symmetric point where the pion mass is mπ˜806 MeV . These magnetic properties are extracted from nucleon and nuclear energies in six uniform magnetic fields of varying strengths. The magnetic moments are presented in a recent article [S. Beane et al., Phys. Rev. Lett. 113, 252001 (2014)]. For the charged states, the extraction of the polarizability requires careful treatment of Landau levels, which enter nontrivially in the method that is employed. The nucleon polarizabilities are found to be of similar magnitude to their physical values, with βp=5.22 (+0.66/-0.45) (0.23 )×10-4 fm3 and βn=1.253 (+0.056/-0.067) (0.055 )×10-4 fm3 , exhibiting a significant isovector component. The dineutron is bound at these heavy quark masses, and its magnetic polarizability, βn n=1.872 (+0.121/-0.113) (0.082 )×10-4 fm3 , differs significantly from twice that of the neutron. A linear combination of deuteron scalar and tensor polarizabilities is determined by the energies of the jz=±1 deuteron states and is found to be βd ,±1=4.4 (+1.6/-1.5) (0.2 )×10-4 fm3 . The magnetic polarizabilities of the three-nucleon and four-nucleon systems are found to be positive and similar in size to those of the proton, β3He =5.4 (+2.2/-2.1) (0.2 )×10-4 fm3 , β​3H=2.6 (1.7 )(0.1 )×10-4 fm3 , and β4He=3.4 (+2.0/-1.9) (0.2 )×10-4 fm3 . Mixing between the jz=0 deuteron state and the spin-singlet n p state induced by the background magnetic field is used to extract the short-distance two-nucleon counterterm, L¯1, of the pionless effective theory for N N systems (equivalent to the meson-exchange current contribution in nuclear potential models) that dictates the cross section for the n p →d γ process near threshold. Combined with

  8. Adaptive identification and control of structural dynamics systems using recursive lattice filters

    NASA Technical Reports Server (NTRS)

    Sundararajan, N.; Montgomery, R. C.; Williams, J. P.

    1985-01-01

    A new approach for adaptive identification and control of structural dynamic systems by using least squares lattice filters thar are widely used in the signal processing area is presented. Testing procedures for interfacing the lattice filter identification methods and modal control method for stable closed loop adaptive control are presented. The methods are illustrated for a free-free beam and for a complex flexible grid, with the basic control objective being vibration suppression. The approach is validated by using both simulations and experimental facilities available at the Langley Research Center.

  9. Melt and Solid-State Structures of Polydisperse Polyolefin Block Copolymers

    NASA Astrophysics Data System (ADS)

    Register, Richard; Li, Sheng

    2013-03-01

    Recent developments in coordinative chain transfer polymerization have enabled the synthesis of ethylene-co-octene block copolymers, where the blocks are either crystallizable (an ethylene-co-octene random copolymer block with low octene content) or amorphous (analogous block with high octene content). With a suitable choice of catalyst type(s) and reactor train configuration, accessible chain architectures include diblock, where each block ideally has the most-probable distribution of chain lengths, and multiblock, where both the individual blocks and the number of blocks per chain follow the most-probable distribution. With a sufficiently large interblock octene differential, block copolymers of both architectures, containing roughly equal masses of the two types of block, self-assemble in the melt into well-ordered lamellar structures, despite the large polydispersity. Interblock mixing, induced by the modest Flory interaction parameter and the broad distribution of block lengths, yields an enormous domain spacing (> 100 nm) despite the relatively low average block molecular weights (< 50 kg/mol). Extensive interblock mixing also allows the polyethylene crystals to grow freely and nearly isotropically across the domain interfaces, while preserving the domain structure present in the melt; in the solid state, the optical and x-ray contrasts between dissimilar domains are greatly enhanced due to their different levels of crystallinity. (Work conducted in collaboration with Jeffrey Weinhold, Philip Hustad, and Brian Landes of Dow Chemical Core R&D.) Support from the NSF Polymers Program (DMR-1003942).

  10. High-Pressure Crystal Structure, Lattice Vibrations, and Band Structure of BiSbO4.

    PubMed

    Errandonea, Daniel; Muñoz, Alfonso; Rodríguez-Hernández, Placida; Gomis, Oscar; Achary, S Nagabhusan; Popescu, Catalin; Patwe, Sadeque J; Tyagi, Avesh K

    2016-05-16

    The high-pressure crystal structure, lattice-vibrations, and electronic band structure of BiSbO4 were studied by ab initio simulations. We also performed Raman spectroscopy, infrared spectroscopy, and diffuse-reflectance measurements, as well as synchrotron powder X-ray diffraction. High-pressure X-ray diffraction measurements show that the crystal structure of BiSbO4 remains stable up to at least 70 GPa, unlike other known MTO4-type ternary oxides. These experiments also give information on the pressure dependence of the unit-cell parameters. Calculations properly describe the crystal structure of BiSbO4 and the changes induced by pressure on it. They also predict a possible high-pressure phase. A room-temperature pressure-volume equation of state is determined, and the effect of pressure on the coordination polyhedron of Bi and Sb is discussed. Raman- and infrared-active phonons were measured and calculated. In particular, calculations provide assignments for all the vibrational modes as well as their pressure dependence. In addition, the band structure and electronic density of states under pressure were also calculated. The calculations combined with the optical measurements allow us to conclude that BiSbO4 is an indirect-gap semiconductor, with an electronic band gap of 2.9(1) eV. Finally, the isothermal compressibility tensor for BiSbO4 is given at 1.8 GPa. The experimental (theoretical) data revealed that the direction of maximum compressibility is in the (0 1 0) plane at ∼33° (38°) to the c-axis and 47° (42°) to the a-axis. The reliability of the reported results is supported by the consistency between experiments and calculations. PMID:27128858

  11. Buckling in 2D periodic, soft and porous structures: effect of pore shape and lattice pattern

    NASA Astrophysics Data System (ADS)

    Shan, Sicong; Bertoldi, Katia; Shim, Jongmin; Overvelde, Johannes T. B.; Kang, Sung Hoon

    2013-03-01

    Adaptive structures allowing dramatic shape changes offer unique opportunities for the design of responsive and reconfigurable devices. Traditional morphing and foldable structures with stiff structural members and mechanical joints remains a challenge in manufacturing at small length scales. Soft structures where the folding mechanisms are induced by a mechanical instability represent a new class of novel adaptive materials which can be easily manufactured over a wide range of length scales. More specifically, soft porous structures with deliberately designed patterns can significantly change their architecture in response to diverse stimuli, opening avenues for reconfigurable devices that change their shapes to respond to their environment. While so far only two-dimensional periodic porous structures with circular holes arranged on a square or triangular lattice have been investigated, here we investigate both numerically and experimentally the effects of pore shape and lattice pattern on the macroscopic properties of the structures. Our results show that both the pore shape and lattice pattern can be used to effectively design desired materials and pave the way for the development of a new class of soft, active and reconfigurable devices over a wide range of length scales.

  12. Observation of Nonlinear Looped Band Structure of Bose-Einstein condensates in an optical lattice

    NASA Astrophysics Data System (ADS)

    Goldschmidt, Elizabeth; Koller, Silvio; Brown, Roger; Wyllie, Robert; Wilson, Ryan; Porto, Trey

    2016-05-01

    We study experimentally the stability of excited, interacting states of bosons in a double-well optical lattice in regimes where the nonlinear interactions are expected to induce ``swallow-tail'' looped band structure. By carefully preparing different initial coherent states and observing their subsequent decay, we observe distinct decay rates, which provide direct evidence for multi-valued band structure. The double well lattice both stabilizes the looped band structure and allows for dynamic preparation of different initial states, including states within the loop structure. We confirm our state preparation procedure with dynamic Gross-Pitaevskii calculations. The excited loop states are found to be more stable than dynamically unstable ground states, but decay faster than expected based on a mean-field stability calculation, indicating the importance of correlations beyond a mean-field description. Now at Georgia Tech Research Institute.

  13. Lattice dynamics and electronic structure of mixed halofluoride scintillators under high pressure

    SciTech Connect

    Kanchana, V.; Yedukondalu, N.; Vaitheeswaran, G.

    2015-06-24

    We report the structural, lattice dynamics and electronic structure of mixed halo-fluoride scintillators MClF (M = Ca, Sr) based on density functional theory within generalized gradient approximation. The pressure dependent structural parameters and zone centered phonon frequencies are in reasonable agreement with the available experimental data. Both the structures are dynamically stable up to 50 GPa. MClF compounds are found to have a direct band gap along Γ−Γ direction at ambient as well as under pressure. It is found that these materials can serve as good storage phosphors in the low pressure region from the calculated electronic structure and optical spectra.

  14. Nebulisation on a disposable array structured with phononic lattices.

    PubMed

    Reboud, Julien; Wilson, Rab; Zhang, Yi; Ismail, Mohd H; Bourquin, Yannyk; Cooper, Jonathan M

    2012-04-01

    We demonstrate the use of a phononic crystal to enable the nebulisation of liquid droplets from low-cost disposable arrays, using surface acoustic waves (SAW). The SAWs were generated using interdigitated transducers (IDT) on a piezoelectric surface (LiNbO(3)) and the acoustic waves were coupled into a disposable phononic crystal structure, referred to as a superstrate. Using its excellent reflecting properties, the phononic structures confined the acoustic field within the superstrate, resulting in the concentration of the acoustic energy, in a manner controllable by the excitation frequency. We show that this capability mitigates against coupling losses incurred by the use of a disposable superstrate, greatly reducing the time needed to nebulise a drop of water with respect to an unstructured superstrate for a given power. We also demonstrate that by changing the excitation frequency, it is possible to change the spatial position at which the acoustic energy is concentrated, providing a means to specifically nebulise drops across an array. These results open up a promising future for the use of phonofluidics in high-throughput sample handling applications, such as drug delivery or the "soft" transfer of samples to a mass spectrometer in the field of proteomics. PMID:22327572

  15. Significant role of structural fractures in Ren-Qiu buried-block oil field, eastern China

    SciTech Connect

    Fei, Q.; Xie-Pei, W.

    1983-03-01

    Ren-qui oil field is in a buried block of Sinian (upper Proterozoic) rocks located in the Ji-zhong depression of the western Bohai Bay basin in eastern China. The main reservoir consists of Sinian dolomite rocks. It is a fault block with a large growth fault on the west side which trends north-northeast with throws of up to 1 km (0.6 mi) or more. The source rocks for the oil are Paleogene age and overlie the Sinian dolomite rocks. The structural fractures are the main factor forming the reservoir of the buried-block oil field. Three structural lines, trending northeast, north-northeast, and northwest, form the regional netted fracture system. The north-northeast growth fault controlled the structural development of the buried block. The block was raised and eroded before the Tertiary sediments were deposited. In the Eocene Epoch, the Ji-zhong depression subsided, but the deposition, faulting, and related uplift of the block happened synchronously as the block was gradually submerged. At the same time, several horizontal and vertical karst zones were formed by the karst water along the netted structural fractures. The Eocene oil source rocks lapped onto the block and so the buried block, with many developed karst fractures, was surrounded by a great thickness of source rocks. As the growth fault developed, the height of the block was increased from 400 m (1300 ft) before the Oligocene to 1300 m (4250 ft) after. As the petroleum was generated, it migrated immediately into the karst fractures of the buried block along the growth fault. The karst-fractured block reservoir has an 800-m (2600-ft) high oil-bearing closure and good connections developed between the karst fractures.

  16. Ferromagnetic resonance and resonance modes in kagome lattices: From an open to a closed kagome structure

    NASA Astrophysics Data System (ADS)

    Dubowik, J.; Kuświk, P.; Matczak, M.; Bednarski, W.; Stobiecki, F.; Aleshkevych, P.; Szymczak, H.; Kisielewski, M.; Kisielewski, J.

    2016-06-01

    We present ferromagnetic resonance (FMR) investigations of 20 nm thick permalloy (Ni80Fe20 ) elements (width W =200 nm, length L =470 nm, period a =500 nm) arranged in open and closed artificial kagome lattices. The measurements were done at 9.4 and 34 GHz to ensure a saturated or near-saturated magnetic state of the kagome structures. The FMR data are analyzed in the framework of an analytical macrospin model which grasps the essential features of the bulk and edge modes at these microwave frequencies and is in agreement with the results of micromagnetic simulations. Polar plots of the resonance fields versus the field angle made by the direction of the magnetic field with respect to the main symmetry directions of the kagome lattice are compared with the results of the analytical model. The measured FMR spectra with a sixfold rotational symmetry qualitatively reproduce the structure expected from the theory. Magnetic dipolar interactions between the elements of the kagome lattices result in the mixing of edge and bulklike excitations at 9.4 GHz and in a systematic deviation from the model, especially for the closed kagome lattice.

  17. Impact of internal crystalline boundaries on lattice thermal conductivity: Importance of boundary structure and spacing

    SciTech Connect

    Aghababaei, Ramin Anciaux, Guillaume; Molinari, Jean-François

    2014-11-10

    The low thermal conductivity of nano-crystalline materials is commonly explained via diffusive scattering of phonons by internal boundaries. In this study, we have quantitatively studied phonon-crystalline boundaries scattering and its effect on the overall lattice thermal conductivity of crystalline bodies. Various types of crystalline boundaries such as stacking faults, twins, and grain boundaries have been considered in FCC crystalline structures. Accordingly, the specularity coefficient has been determined for different boundaries as the probability of the specular scattering across boundaries. Our results show that in the presence of internal boundaries, the lattice thermal conductivity can be characterized by two parameters: (1) boundary spacing and (2) boundary excess free volume. We show that the inverse of the lattice thermal conductivity depends linearly on a non-dimensional quantity which is the ratio of boundary excess free volume over boundary spacing. This shows that phonon scattering across crystalline boundaries is mainly a geometrically favorable process rather than an energetic one. Using the kinetic theory of phonon transport, we present a simple analytical model which can be used to evaluate the lattice thermal conductivity of nano-crystalline materials where the ratio can be considered as an average density of excess free volume. While this study is focused on FCC crystalline materials, where inter-atomic potentials and corresponding defect structures have been well studied in the past, the results would be quantitatively applicable for semiconductors in which heat transport is mainly due to phonon transport.

  18. Tunable Encapsulation Structure of Block Copolymer Coated Single-Walled Carbon Nanotubes in Aqueous Solution

    DOE PAGESBeta

    Han, Youngkyu; Ahn, Suk-Kyun; Zhang, Zhe; Smith, Gregory Scott; Do, Changwoo

    2015-05-15

    The nano-sized and shape-tunable molecular building blocks can provide great opportunities for the fabrication of precisely controlled nanostructures. In this work, we have fabricated a molecular building block of single-walled carbon nanotubes (SWNTs) coated by PPO-PEO-PPO block copolymers whose encapsulation structure can be controlled via temperature or addition of small molecules. The structure and optical properties of SWNT-block copolymers have been investigated by small angle neutron scattering (SANS), ultraviolet-visible (UV-vis) spectroscopy, atomic force microscopy (AFM), and molecular dynamics (MD) simulation. The structure of the hydrated block copolymer layer surrounding SWNT can be controlled reversibly by varying temperature as well asmore » by irreversibly adding 5-methylsalicylic acid (5MS). Increasing hydrophobicity of the polymers with temperature and strong tendency of 5MS to interact with both block copolymers and orbitals of the SWNTs are likely to be responsible for the significant structural change of the block copolymer encapsulation layer, from loose corona shell to tightly encapsulating compact shell. These result shows an efficient and simple way to fabricate and manipulate carbon-based nano building blocks in aqueous systems with tunable structure.« less

  19. Tunable Encapsulation Structure of Block Copolymer Coated Single-Walled Carbon Nanotubes in Aqueous Solution

    SciTech Connect

    Han, Youngkyu; Ahn, Suk-Kyun; Zhang, Zhe; Smith, Gregory Scott; Do, Changwoo

    2015-05-15

    The nano-sized and shape-tunable molecular building blocks can provide great opportunities for the fabrication of precisely controlled nanostructures. In this work, we have fabricated a molecular building block of single-walled carbon nanotubes (SWNTs) coated by PPO-PEO-PPO block copolymers whose encapsulation structure can be controlled via temperature or addition of small molecules. The structure and optical properties of SWNT-block copolymers have been investigated by small angle neutron scattering (SANS), ultraviolet-visible (UV-vis) spectroscopy, atomic force microscopy (AFM), and molecular dynamics (MD) simulation. The structure of the hydrated block copolymer layer surrounding SWNT can be controlled reversibly by varying temperature as well as by irreversibly adding 5-methylsalicylic acid (5MS). Increasing hydrophobicity of the polymers with temperature and strong tendency of 5MS to interact with both block copolymers and orbitals of the SWNTs are likely to be responsible for the significant structural change of the block copolymer encapsulation layer, from loose corona shell to tightly encapsulating compact shell. These result shows an efficient and simple way to fabricate and manipulate carbon-based nano building blocks in aqueous systems with tunable structure.

  20. Lattice QCD

    SciTech Connect

    Bornyakov, V.G.

    2005-06-01

    Possibilities that are provided by a lattice regularization of QCD for studying nonperturbative properties of QCD are discussed. A review of some recent results obtained from computer calculations in lattice QCD is given. In particular, the results for the QCD vacuum structure, the hadron mass spectrum, and the strong coupling constant are considered.

  1. Computer simulation of fracture processes of concrete using mesolevel models of lattice structures

    SciTech Connect

    Leite, J.P.B.; Slowik, V.; Mihashi, H

    2004-06-01

    Mesolevel simulations were used to describe fracture processes in concrete. A new stochastic-heuristic algorithm was developed for generating the composite structure of concrete in 3-D space, producing specimens with comparably high aggregate content and realistic distribution. Aggregate particles were described as ellipsoids, allowing control in shape and size distributions. The continuum was discretised into lattices of linear elements, in structural analyses. For 2-D analyses, slices from the 3-D specimen were idealised as planar trusses/frames, while for the 3-D analyses the specimens were idealised as space structures. Fibre-reinforced concrete (FRC) was also modelled by introducing additional linear elements interconnecting distant nodes of the lattice. Compression, direct tension and wedge-splitting tests were simulated. Parametrical study was carried out to investigate the effect of different material properties and proportions in concrete admixtures. Simulation results are in agreement with experimental observations. Applicability and enhancements for such models are discussed and future research directions are proposed.

  2. Calcium sensitivity and myofilament lattice structure in titin N2B KO mice

    PubMed Central

    Lee, Eun-Jeong; Nedrud, Joshua; Schemmel, Peter; Gotthardt, Michael; Irving, Thomas C.; Granzier, Henk L

    2012-01-01

    The cellular basis of the Frank-Starling “Law of the Heart” is the length-dependence of activation, but the mechanisms by which the sarcomere detects length changes and converts this information to altered calcium sensitivity has remained elusive. Here the effect of titin-based passive tension on the length-dependence of activation (LDA) was studied by measuring the tension-pCa relation in skinned mouse LV muscle at two sarcomere lengths (SLs). N2B KO myocardium, where the N2B spring element in titin is deleted and passive tension is elevated, was compared to WT myocardium. Myofilament lattice structure was studied with low-angle X-ray diffraction; the myofilament lattice spacing (d10) was measured as well as the ratio of the intensities of the 1,1 and 1,0 diffraction peaks (I11/I10) as an estimate of the degree of association of myosin heads with the thin filaments. Experiments were carried out in skinned muscle in which the lattice spacing was reduced with Dextran-T500. Experiments with and without lattice compression were also carried out following PKA phosphorylation of the skinned muscle. Under all conditions that were tested, LDA was significantly larger in N2B KO myocardium compared to WT myocardium, with the largest differences following PKA phosphorylation. A positive correlation between passive tension and LDA was found that persisted when the myofilament lattice was compressed with Dextran and that was enhanced following PKA phosphorylation. Low-angle X-ray diffraction revealed a shift in mass from thin filaments to thick filaments as sarcomere length was increased. Furthermore, a positive correlation was obtained between myofilament lattice spacing and passive tension and the change in I11/I10 and passive tension and these provide possible explanations for how titin-based passive tension might regulate calcium sensitivity. PMID:23246787

  3. A Firefly-Inspired Method for Protein Structure Prediction in Lattice Models

    PubMed Central

    Maher, Brian; Albrecht, Andreas A.; Loomes, Martin; Yang, Xin-She; Steinhöfel, Kathleen

    2014-01-01

    We introduce a Firefly-inspired algorithmic approach for protein structure prediction over two different lattice models in three-dimensional space. In particular, we consider three-dimensional cubic and three-dimensional face-centred-cubic (FCC) lattices. The underlying energy models are the Hydrophobic-Polar (H-P) model, the Miyazawa–Jernigan (M-J) model and a related matrix model. The implementation of our approach is tested on ten H-P benchmark problems of a length of 48 and ten M-J benchmark problems of a length ranging from 48 until 61. The key complexity parameter we investigate is the total number of objective function evaluations required to achieve the optimum energy values for the H-P model or competitive results in comparison to published values for the M-J model. For H-P instances and cubic lattices, where data for comparison are available, we obtain an average speed-up over eight instances of 2.1, leaving out two extreme values (otherwise, 8.8). For six M-J instances, data for comparison are available for cubic lattices and runs with a population size of 100, where, a priori, the minimum free energy is a termination criterion. The average speed-up over four instances is 1.2 (leaving out two extreme values, otherwise 1.1), which is achieved for a population size of only eight instances. The present study is a test case with initial results for ad hoc parameter settings, with the aim of justifying future research on larger instances within lattice model settings, eventually leading to the ultimate goal of implementations for off-lattice models. PMID:24970205

  4. Crystal structure of human CRMP-4: correction of intensities for lattice-translocation disorder

    SciTech Connect

    Ponnusamy, Rajesh; Lebedev, Andrey A.; Pahlow, Steffen; Lohkamp, Bernhard

    2014-06-01

    Crystals of human CRMP-4 showed severe lattice-translocation disorder. Intensities were demodulated using the so-called lattice-alignment method and a new more general method with simplified parameterization, and the structure is presented. Collapsin response mediator proteins (CRMPs) are cytosolic phosphoproteins that are mainly involved in neuronal cell development. In humans, the CRMP family comprises five members. Here, crystal structures of human CRMP-4 in a truncated and a full-length version are presented. The latter was determined from two types of crystals, which were either twinned or partially disordered. The crystal disorder was coupled with translational NCS in ordered domains and manifested itself with a rather sophisticated modulation of intensities. The data were demodulated using either the two-lattice treatment of lattice-translocation effects or a novel method in which demodulation was achieved by independent scaling of several groups of intensities. This iterative protocol does not rely on any particular parameterization of the modulation coefficients, but uses the current refined structure as a reference. The best results in terms of R factors and map correlation coefficients were obtained using this new method. The determined structures of CRMP-4 are similar to those of other CRMPs. Structural comparison allowed the confirmation of known residues, as well as the identification of new residues, that are important for the homo- and hetero-oligomerization of these proteins, which are critical to nerve-cell development. The structures provide further insight into the effects of medically relevant mutations of the DPYSL-3 gene encoding CRMP-4 and the putative enzymatic activities of CRMPs.

  5. Structure-Property Relationships in Polyolefin Block Copolymers

    NASA Astrophysics Data System (ADS)

    Mansour, Ameara Salah

    Poly(cyclohexylethylene) (PCHE for a homopolymer or C in a block copolymer) is created by hydrogenating polystyrene, and this polymer exhibits interesting properties, such as a high glass transition temperature (147 °C), high flexural modulus (2.8 GPa), low stress optical coefficient (-0.2 * 10-9 Pa-1), and low cost. However, the inherently brittle nature of PCHE prevents it from being used in applications that simultaneously require high modulus, ductility, thermal stability, and optical clarity. Previous research has shown that incorporating PCHE into a block copolymer with rubbery poly(ethylene-alt-propylene) (P) or poly(ethylethylene) (EE) or semicrystalline polyethylene (E) results in a tough material. In some cases, applications also require specific mechanical or optical properties. In order to tune these properties, this research examined tuning crystallinity using two methods: (1) by controlling the microstructure of the soft block by synthesizing a random copolymer of E and EE, and (2) by blending high C content pentablock copolymers with semicrystalline and rubbery minority components. In the first study, diblock copolymers of C(EcoEE) also were used to understand how the microstructure of the random copolymer affects the thermodynamics of the system. In the second study, CECEC and CPCPC, designed to form the same morphology (hexagonally packed cylinders with glassy C matrices), and have similar order-to-disorder transition temperatures and domain spacings, were blended together. Isothermal crystallization experiments were used to determine how the confining E and P in one domain affects the crystallization process. The effect of architecture, the state of the minority component, and the percent crystallinity on the mechanical properties of high glass content materials was also examined. These results were compared to the mechanical properties of homopolymer PCHE, polystyrene, and polycarbonate. The processing conditions needed to create smooth films of

  6. Evolution of the electronic and lattice structure with carrier injection in BiFeO3

    NASA Astrophysics Data System (ADS)

    He, Xu; Jin, Kui-juan; Guo, Hai-zhong; Ge, Chen

    2016-05-01

    We report a density-functional study on the evolution of the electronic and lattice structure in BiFeO3 with injected electrons and holes. First, the self-trapping of electrons and holes was investigated. We found that the injected electrons tend to be localized on Fe sites due to the local lattice expansion, the on-site Coulomb interaction of Fe 3 d electrons, and the antiferromagnetic order in BiFeO3. The injected holes tend to be delocalized if the on-site Coulomb interaction of O 2 p is weak (in other words, UO is small). Single-center polarons and multicenter polarons are formed with large and intermediate UO, respectively. With intermediate UO, multicenter polarons can be formed. We also studied the lattice distortion with the injection of carriers by assuming the delocalization of these carriers. We found that the ferroelectric off-centering of BiFeO3 increases with the concentration of the electrons injected and decreases with that of the holes injected. It was also found that a structural phase transition from R 3 c to the nonferroelectric P b n m occurs, with the hole concentration over 8.7 ×1019cm-3 . The change of the off-centering is mainly due to the change of the lattice volume. The understanding of the carrier localization mechanism can help to optimize the functionality of ferroelectric diodes and the ferroelectric photovoltage devices, while the understanding of the evolution of the lattice with carriers can help tune the ferroelectric properties by the carriers in BiFeO3.

  7. Nucleon structure in lattice QCD with dynamical domain-wall fermions quarks

    SciTech Connect

    Huey-Wen Lin; Shigemi Ohta

    2006-07-23

    We report RBC and RBC/UKQCD lattice QCD numerical calculations of nucleon electroweak matrix elements with dynamical domain-wall fermions (DWF) quarks. The first, RBC, set of dynamical DWF ensembles employs two degenerate flavors of DWF quarks and the DBW2 gauge action. Three sea quark mass values of 0.04, 0.03 and 0.02 in lattice units are used with about 200 gauge configurations each. The lattice cutoff is about 1.7 GeV and the spatial volume is about (1.9 fm){sup 3}. Despite the small volume, the ratio of the isovector vector and axial charges g{sub A}/g{sub V} and that of structure function moments {sub u-d}/{sub {Delta} u - {Delta} d} are in agreement with experiment, and show only very mild quark mass dependence. The second, RBC/UK, set of ensembles employs one strange and two degenerate (up and down) dynamical DWF quarks and Iwasaki gauge action. The strange quark mass is set at 0.04, and three up/down mass values of 0.03, 0.02 and 0.01 in lattice units are used. The lattice cutoff is about 1.6 GeV and the spatial volume is about (3.0 fm){sup 3}. Even with preliminary statistics of 25-30 gauge configurations, the ratios g{sub A}/g{sub V} and {sub u-d}/{sub {Delta} u - {Delta} d} are consistent with experiment and show only very mild quark mass dependence. Another structure function moment, d{sub 1}, though yet to be renormalized, appears small in both sets.

  8. NUCLEON STRUCTURE IN LATTICE QCD WITH DYNAMICAL DOMAIN--WALL FERMIONS QUARKS.

    SciTech Connect

    LIN H.-W.; OHTA, S.

    2006-10-02

    We report RBC and RBC/UKQCD lattice QCD numerical calculations of nucleon electroweak matrix elements with dynamical domain-wall fermions (DWF) quarks. The first, RBC, set of dynamical DWF ensembles employs two degenerate flavors of DWF quarks and the DBW2 gauge action. Three sea quark mass values of 0.04, 0.03 and 0.02 in lattice units are used with 220 gauge configurations each. The lattice cutoff is a{sup -1} {approx} 1.7GeV and the spatial volume is about (1.9fm){sup 3}. Despite the small volume, the ratio of the isovector vector and axial charges g{sub A}/g{sub V} and that of structure function moments {sub u-d}/{sub {Delta}u-{Delta}d} are in agreement with experiment, and show only very mild quark mass dependence. The second, RBC/UK, set of ensembles employs one strange and two degenerate (up and down) dynamical DWF quarks and Iwasaki gauge action. The strange quark mass is set at 0.04, and three up/down mass values of 0.03, 0.02 and 0.01 in lattice units are used. The lattice cutoff is a{sup -1} {approx} 1.6GeV and the spatial volume is about (3.0fm){sup 3}. Even with preliminary statistics of 25-30 gauge configurations, the ratios g{sub A}/g{sub V} and {sub u-d}/{sub {Delta}u-{Delta}d} are consistent with experiment and show only very mild quark mass dependence. Another structure function moment, d{sub 1}, though yet to be renormalized, appears small in both sets.

  9. Block-copolymer-induced structure formation in microemulsions

    SciTech Connect

    Hilfiker, R.; Eicke, H.F.; Steeb, C.; Hofmeier, U. )

    1991-02-07

    Transient electric birefringence measurements were performed on water/AOT (sodium bis(2-ethylhexyl) sulfosuccinate)/isooctane microemulsions with various amounts of block-copoly(oxyethylene/isoprene/oxyethylene) added. The authors could show that addition of the copolymer leads to a formation of nanodroplet (ND)-copolymer-aggregates. The contributions of NDs and aggregates to the induced birefringence could easily be separated because the NDs exhibited a negative and the aggregates a positive induced birefringence and because the time scales corresponding to the two processes were different.

  10. Electronic structure and lattice matching in graphene/h-BN stacked thin films

    NASA Astrophysics Data System (ADS)

    Sakai, Yuki; Saito, Susumu; Cohen, Marvin

    2013-03-01

    In this work, we study the electronic structure and possibility of lattice matching of thin films composed of graphene and hexagonal boron nitride (h-BN) within the framework of the density functional theory. Since graphene and h-BN have different in-plane lattice constants intrinsically, we first study relative stabilities of commensurate thin films with lattice matching and incommensurate thin films without lattice matching by comparing total energies in order to clarify the stable geometries of graphene/h-BN thin films. As a result, we find some stacking patterns where commensurate thin films are more stable than incommensurate thin films. We also find that the energy gain due to interlayer interaction depends on the number of layers in thin films. In addition, we report electronic properties of these thin film systems. Some commensurate thin films are found to possess finite band gaps, while induced band gaps should be almost canceled out in incommensurate phases. We also discuss the electric field effect on the electronic properties of graphene/h-BN thin films. This work was partially supported by NSF Grant No. DMR-10-1006184, DOE under Contract No. DE-AC02-05CH11231, and by the Global Center of Excellence Program by MEXT, Japan. Y. S. also acknowledges the funding from JSPS.

  11. Using the Dempster-Shafer theory of evidence with a revised lattice structure for activity recognition.

    PubMed

    Liao, Jing; Bi, Yaxin; Nugent, Chris

    2011-01-01

    This paper explores a sensor fusion method applied within smart homes used for the purposes of monitoring human activities in addition to managing uncertainty in sensor-based readings. A three-layer lattice structure has been proposed, which can be used to combine the mass functions derived from sensors along with sensor context. The proposed model can be used to infer activities. Following evaluation of the proposed methodology it has been demonstrated that the Dempster-Shafer theory of evidence can incorporate the uncertainty derived from the sensor errors and the sensor context and subsequently infer the activity using the proposed lattice structure. The results from this study show that this method can detect a toileting activity within a smart home environment with an accuracy of 88.2%. PMID:21075728

  12. Adjoint design sensitivity analysis of reduced atomic systems using generalized Langevin equation for lattice structures

    SciTech Connect

    Kim, Min-Geun; Jang, Hong-Lae; Cho, Seonho

    2013-05-01

    An efficient adjoint design sensitivity analysis method is developed for reduced atomic systems. A reduced atomic system and the adjoint system are constructed in a locally confined region, utilizing generalized Langevin equation (GLE) for periodic lattice structures. Due to the translational symmetry of lattice structures, the size of time history kernel function that accounts for the boundary effects of the reduced atomic systems could be reduced to a single atom’s degrees of freedom. For the problems of highly nonlinear design variables, the finite difference method is impractical for its inefficiency and inaccuracy. However, the adjoint method is very efficient regardless of the number of design variables since one additional time integration is required for the adjoint GLE. Through numerical examples, the derived adjoint sensitivity turns out to be accurate and efficient through the comparison with finite difference sensitivity.

  13. Limit Analysis for the Mechanical Structure of the ITER Neutron Shielding Block

    NASA Astrophysics Data System (ADS)

    Hao, Junchuan; Song, Yuntao; Du, Shuangsong; Wang, Zhongwei; Xu, Yang; Feng, Changle

    2013-04-01

    The ITER neutron shielding blocks are located between the inner shell and the outer shell of the vacuum vessel (VV) with the main function of providing neutron shielding. Considering the combined loads of the shielding blocks during the plasma operation of the ITER, limit analysis for one typical ferromagnetic (FM) shielding block has been performed and the structural design has been evaluated based on the American Society of Mechanical Engineers (ASME) criterion and European standards. Results show that the collapse load of this shielding block is three times the specified load, which is much higher than the design requirement of 1.25. The structure of this neutron shielding block has a sufficient safety margin.

  14. Enhanced hybrid search algorithm for protein structure prediction using the 3D-HP lattice model.

    PubMed

    Zhou, Changjun; Hou, Caixia; Zhang, Qiang; Wei, Xiaopeng

    2013-09-01

    The problem of protein structure prediction in the hydrophobic-polar (HP) lattice model is the prediction of protein tertiary structure. This problem is usually referred to as the protein folding problem. This paper presents a method for the application of an enhanced hybrid search algorithm to the problem of protein folding prediction, using the three dimensional (3D) HP lattice model. The enhanced hybrid search algorithm is a combination of the particle swarm optimizer (PSO) and tabu search (TS) algorithms. Since the PSO algorithm entraps local minimum in later evolution extremely easily, we combined PSO with the TS algorithm, which has properties of global optimization. Since the technologies of crossover and mutation are applied many times to PSO and TS algorithms, so enhanced hybrid search algorithm is called the MCMPSO-TS (multiple crossover and mutation PSO-TS) algorithm. Experimental results show that the MCMPSO-TS algorithm can find the best solutions so far for the listed benchmarks, which will help comparison with any future paper approach. Moreover, real protein sequences and Fibonacci sequences are verified in the 3D HP lattice model for the first time. Compared with the previous evolutionary algorithms, the new hybrid search algorithm is novel, and can be used effectively to predict 3D protein folding structure. With continuous development and changes in amino acids sequences, the new algorithm will also make a contribution to the study of new protein sequences. PMID:23824509

  15. Structure-property relationships in novel polymers and block copolymers from ring-opening metathesis polymerization

    NASA Astrophysics Data System (ADS)

    Bishop, John Paul

    2011-12-01

    The desire to tune macroscopic properties by controlling the underlying microscopic structure is a driving force in many different areas of scientific research, including polymer science. In living ring-opening metathesis polymerization (ROMP), the subject of this dissertation, there are a variety of different ways to alter the microscopic structure through synthesis. This is in part due to the presence of double bonds in the polymeric backbone, which can influence properties both through their isomeric structures (cis vs. trans) and through their removal by catalytic hydrogenation. Here, we demonstrate the ability to tune a variety of microstructural parameters of our ROMP polymers through synthesis, and investigate the resulting effects on macroscopic properties. ROMP and subsequent hydrogenation provide access to crystalline, glassy, and rubbery polymers, representing essentially the entire spectrum of polymer properties. These include hydrogenated polynorbornene (hPN), a highly crystalline polymer with Tm° = 156°C; hydrogenated poly(5-hexylnorbornene) (hPHN), a rubbery amorphous polymer with Tg = -22°C; and hydrogenated polymethyltetracyclododecene (hPMTD), a glassy polymer with Tg = 163°C. The microstructure of block copolymers of hPN, hPHN, and hPMTD can be controlled by varying block sequence, block lengths, and number of blocks. We used this control to design and synthesize thermoplastic elastomers (TPEs) containing both crystalline and glassy hard segments, with the aim of capturing the mechanical properties of conventional all-amorphous triblock TPEs, while forming the solid-state structure by crystallization from a single-phase melt. To accomplish this, we synthesized symmetric pentablock copolymers with the architecture crystalline-glassy-rubbery-glassy-crystalline. With this pentablock architecture and appropriate selection of block lengths, crystallization from a single-phase melt causes a layer rich in the glassy block to form around the

  16. Large Amplitude Oscillatory Shear of Block Copolymer Spheres on a Body-Centered Cubic Lattice: Are Micelles Like Metals?

    SciTech Connect

    Torija, Maria A.; Choi, Soo-Hyung; Lodge, Timothy P.; Bates, Frank S.

    2013-03-07

    Small-angle X-ray diffraction experiments have uncovered a remarkable mechanism of grain alignment during plastic deformation of ordered sphere-forming diblock copolymer micelles when subjected to large amplitude dynamic shearing. A nearly monodisperse poly(styrene-b-ethylene-alt-propylene) (SEP) diblock copolymer with block molecular weights of 42,000 and 60,000 was mixed with squalane (C{sub 30}H{sub 62}), an EP selective solvent, at a concentration of 10 wt %. After high temperature annealing, the sample formed an ordered polydomain morphology containing glassy S cores at room temperature. SAXS powder patterns confirm body-centered cubic (BCC) symmetry and reveal the development of a complex array of two-dimensionally resolved Bragg reflections following the application, and cessation, of oscillatory shearing. These diffraction results are interpreted on the basis of the classic mechanism of crystalline slip, which accounts for plastic deformation of ductile materials such as metals. Four distinct slip systems are shown to be active in this work, suggesting a robust basis for deforming and mixing of soft ordered solids.

  17. Structural implications of weak Ca2+ block in Drosophila cyclic nucleotide-gated channels.

    PubMed

    Lam, Yee Ling; Zeng, Weizhong; Derebe, Mehabaw Getahun; Jiang, Youxing

    2015-09-01

    Calcium permeability and the concomitant calcium block of monovalent ion current ("Ca(2+) block") are properties of cyclic nucleotide-gated (CNG) channel fundamental to visual and olfactory signal transduction. Although most CNG channels bear a conserved glutamate residue crucial for Ca(2+) block, the degree of block displayed by different CNG channels varies greatly. For instance, the Drosophila melanogaster CNG channel shows only weak Ca(2+) block despite the presence of this glutamate. We previously constructed a series of chimeric channels in which we replaced the selectivity filter of the bacterial nonselective cation channel NaK with a set of CNG channel filter sequences and determined that the resulting NaK2CNG chimeras displayed the ion selectivity and Ca(2+) block properties of the parent CNG channels. Here, we used the same strategy to determine the structural basis of the weak Ca(2+) block observed in the Drosophila CNG channel. The selectivity filter of the Drosophila CNG channel is similar to that of most other CNG channels except that it has a threonine at residue 318 instead of a proline. We constructed a NaK chimera, which we called NaK2CNG-Dm, which contained the Drosophila selectivity filter sequence. The high resolution structure of NaK2CNG-Dm revealed a filter structure different from those of NaK and all other previously investigated NaK2CNG chimeric channels. Consistent with this structural difference, functional studies of the NaK2CNG-Dm chimeric channel demonstrated a loss of Ca(2+) block compared with other NaK2CNG chimeras. Moreover, mutating the corresponding threonine (T318) to proline in Drosophila CNG channels increased Ca(2+) block by 16 times. These results imply that a simple replacement of a threonine for a proline in Drosophila CNG channels has likely given rise to a distinct selectivity filter conformation that results in weak Ca(2+) block. PMID:26283200

  18. Structure determination of the 1918 H1N1 neuraminidase from a crystal with lattice-translocation defects

    SciTech Connect

    Zhu, Xueyong; Xu, Xiaojin; Wilson, Ian A.

    2008-08-01

    The structure of the 1918 H1N1 neuraminidase was determined to 1.65 Å from crystals with a lattice-translocation defect using uncorrected, as well as corrected, diffraction data. Few examples of macromolecular crystals containing lattice-translocation defects have been published in the literature. Lattice translocation and twinning are believed to be two common but different crystal-growth anomalies. While the successful use of twinned data for structure determination has become relatively routine in recent years, structure determination of crystals with lattice-translocation defects has not often been reported. To date, only four protein crystal structures containing such a crystal defect have been determined, using corrected, but not uncorrected, intensity data. In this report, the crystallization, structure determination and refinement of N1 neuraminidase derived from the 1918 H1N1 influenza virus (18NA) at 1.65 Å resolution are described. The crystal was indexed in space group C222{sub 1}, with unit-cell parameters a = 117.7, b = 138.5, c = 117.9 Å, and the structure was solved by molecular replacement. The lattice-translocation vector in the 18NA crystal was (0, 1/2, 1/2) or its equivalent vector (1/2, 0, 1/2) owing to the C lattice symmetry. Owing to this special lattice-translocation vector in space group C222{sub 1}, structure refinement could be achieved in two different ways: using corrected or uncorrected diffraction data. In the refinement with uncorrected data, a composite model was built to represent the molecules in the translated and untranslated layers, respectively. This composite structure model provided a unique example to examine how the molecules were arranged in the two lattice domains resulting from lattice-translocation defects.

  19. Thin Filament Structure and the Steric Blocking Model.

    PubMed

    Lehman, William

    2016-04-01

    By interacting with the troponin-tropomyosin complex on myofibrillar thin filaments, Ca2+ and myosin govern the regulatory switching processes influencing contractile activity of mammalian cardiac and skeletal muscles. A possible explanation of the roles played by Ca2+ and myosin emerged in the early 1970s when a compelling "steric model" began to gain traction as a likely mechanism accounting for muscle regulation. In its most simple form, the model holds that, under the control of Ca2+ binding to troponin and myosin binding to actin, tropomyosin strands running along thin filaments either block myosin-binding sites on actin when muscles are relaxed or move away from them when muscles are activated. Evidence for the steric model was initially based on interpretation of subtle changes observed in X-ray fiber diffraction patterns of intact skeletal muscle preparations. Over the past 25 years, electron microscopy coupled with three-dimensional reconstruction directly resolved thin filament organization under many experimental conditions and at increasingly higher resolution. At low-Ca2+, tropomyosin was shown to occupy a "blocked-state" position on the filament, and switched-on in a two-step process, involving first a movement of tropomyosin away from the majority of the myosin-binding site as Ca2+ binds to troponin and then a further movement to fully expose the site when small numbers of myosin heads bind to actin. In this contribution, basic information on Ca2+-regulation of muscle contraction is provided. A description is then given relating the voyage of discovery taken to arrive at the present understanding of the steric regulatory model. PMID:27065174

  20. Flow past an array of catalyst blocks with a honeycomb structure

    SciTech Connect

    Bespalov, A.V.

    1992-07-10

    There is interest in an organized stationary catalyst beds consisting of block catalysts with a honeycomb structure: The flow is directed between vertically positioned blocks, in which the through channels are oriented perpendicularly to the direction of the incident flow ({alpha} = 90{degrees}). Calculations of the flow past a single block of honey comb structure were performed for this case, and it has been shown that the surface of the through channel is accessible to the reaction flow. The authors continued this effort to quantitate the flow with honeycomb catalysts. 9 refs., 2 figs.

  1. Structural interpretation of the Chuan-Dian block and surrounding regions using discrete wavelet transform

    NASA Astrophysics Data System (ADS)

    Xuan, Songbai; Shen, Chongyang; Li, Hui; Tan, Hongbo

    2016-07-01

    The Chuan-Dian tectonic block is a transitional zone between the Tibetan Plateau and the South China block. The crustal structure in this region has been studied in several ways, and in this work we present Bouguer gravity anomaly data with which to investigate the Chuan-Dian block and surrounding regions. Regional and local anomalies are decomposed using a method of discrete wavelet transform (DWT), and furthermore, the relief of the Moho is inverted based on the regional anomalies. Results of the transform show that there is a distinct belt of regional anomalies on the east and southeast margins of the Tibetan Plateau. In addition, there are two distinct gradient belts evident in the maps of the local gravity anomalies. The first of these, in the western Indo-China block, has a north-south strike with high anomalies around this belt, and the second is along the Longmenshan fault zone in the eastern margin of the Tibetan Plateau. The Chuan-Dian block can be divided into two discrete parts, separated by a broad and indistinct boundary observed from the fifth-order DWT detail and Moho relief. The DWT details reveal that parallel anomalies existing in the Indo-China block region were induced by subduction of the Burmese block. We conclude that the clockwise rotation of the Chuan-Dian block was synthetically affected by the extrusion of the Tibetan lithosphere and subduction of the Burmese block.

  2. Bayesian probabilistic approach for predicting backbone structures in terms of protein blocks.

    PubMed

    de Brevern, A G; Etchebest, C; Hazout, S

    2000-11-15

    By using an unsupervised cluster analyzer, we have identified a local structural alphabet composed of 16 folding patterns of five consecutive C(alpha) ("protein blocks"). The dependence that exists between successive blocks is explicitly taken into account. A Bayesian approach based on the relation protein block-amino acid propensity is used for prediction and leads to a success rate close to 35%. Sharing sequence windows associated with certain blocks into "sequence families" improves the prediction accuracy by 6%. This prediction accuracy exceeds 75% when keeping the first four predicted protein blocks at each site of the protein. In addition, two different strategies are proposed: the first one defines the number of protein blocks in each site needed for respecting a user-fixed prediction accuracy, and alternatively, the second one defines the different protein sites to be predicted with a user-fixed number of blocks and a chosen accuracy. This last strategy applied to the ubiquitin conjugating enzyme (alpha/beta protein) shows that 91% of the sites may be predicted with a prediction accuracy larger than 77% considering only three blocks per site. The prediction strategies proposed improve our knowledge about sequence-structure dependence and should be very useful in ab initio protein modelling. PMID:11025540

  3. On structural and lattice dynamic stability of LaF{sub 3} under high pressure: A first principle study

    SciTech Connect

    Sahoo, B. D. Joshi, K. D.; Gupta, Satish C.

    2015-06-24

    Structural and lattice dynamical stability of the LaF3 has been analyzed as a function of hydrostatic compression through first principle electronic band structure calculations. The comparison of enthalpies of various plausible structures calculated at various pressures suggests a phase transition from ambient condition tysonite structure (space group P-3c1) to a primitive orthorhombic structure (space group Pmmn) at a pressure of ∼19.5 GPa, in line with the experimental value of 16 GPa. Further, it is predicted that this phase will remain stable up to 100 GPa (the maximum pressure up to which calculations have been performed in the present work). The theoretically determined equation of state displays a good agreement with experimental data. Various physical quantities such as zero pressure equilibrium volume, bulk modulus, and pressure derivative of bulk modulus have been derived from the theoretically determined equation of state and compared with the available experimental data. Our lattice dynamic calculations correctly demonstrate that at zero pressure the tysonite structure is lattice dynamically stable whereas the Pmmn structure is unstable lattice dynamically. Further, at transition pressure the theoretically calculated phonon spectra clearly show that the Pmmn phase emerges as lattice dynamically stable phase whereas the tysonite structure becomes unstable dynamically, supporting our static lattice calculations.

  4. Di-hydrogen contact induced lattice instabilities and structural dynamics in complex hydride perovskites.

    PubMed

    Schouwink, P; Hagemann, H; Embs, J P; D'Anna, V; Černý, R

    2015-07-01

    The structural phase transitions occurring in a series of perovskite-type complex hydrides based on the tetrahydroborate anion BH4(-) are investigated by means of in situ synchrotron x-ray powder diffraction, vibrational spectroscopy, thermal methods and ab initio calculations in the solid state. Structural dynamics of the BH4 anion are followed with quasi-elastic neutron scattering. We show that unexpected temperature-induced lattice instabilities in perovskite-type ACa(BH4)3 (A = K, Rb, Cs) have their origin in close hydridic di-hydrogen contacts. The rich lattice dynamics lead to coupling between internal B-H vibrations and phonons, resulting in distortions in the high-temperature polymorph that are identical in symmetry to well-known instabilities in oxide perovskites, generally condensing at lower temperatures. It is found that anion-substitution BH4(-) <-> (X = Halide) can relax distortions in ACa(BH4)3 by eliminating coulomb repulsive H(-)···H(-) effects. The interesting nature of phase transition in ACa(BH4)3 enters an unexplored field of weak interactions in ceramic-like host lattices and is the principal motivation for this study. Close di-hydrogen contacts suggest new concepts to tailor crystal symmetries in complex hydride perovskites in the future. PMID:26076047

  5. Making waves round a structured cloak: lattices, negative refraction and fringes

    PubMed Central

    Colquitt, D. J.; Jones, I. S.; Movchan, N. V.; Movchan, A. B.; Brun, M.; McPhedran, R. C.

    2013-01-01

    Using the framework of transformation optics, this paper presents a detailed analysis of a non-singular square cloak for acoustic, out-of-plane shear elastic and electromagnetic waves. Analysis of wave propagation through the cloak is presented and accompanied by numerical illustrations. The efficacy of the regularized cloak is demonstrated and an objective numerical measure of the quality of the cloaking effect is provided. It is demonstrated that the cloaking effect persists over a wide range of frequencies. As a demonstration of the effectiveness of the regularized cloak, a Young's double slit experiment is presented. The stability of the interference pattern is examined when a cloaked and uncloaked obstacle are successively placed in front of one of the apertures. This novel link with a well-known quantum mechanical experiment provides an additional method through which the quality of cloaks may be examined. In the second half of the paper, it is shown that an approximate cloak may be constructed using a discrete lattice structure. The efficiency of the approximate lattice cloak is analysed and a series of illustrative simulations presented. It is demonstrated that effective cloaking may be obtained by using a relatively simple lattice structure, particularly, in the low-frequency regime. PMID:24062625

  6. Effect of lattice defects on the electronic structures and floatability of pyrites

    NASA Astrophysics Data System (ADS)

    Xian, Yong-jun; Wen, Shu-ming; Chen, Xiu-ming; Deng, Jiu-shuai; Liu, Jian

    2012-12-01

    The electronic structures of three types of lattice defects in pyrites (i.e., As-substituted, Co-substituted, and intercrystalline Au pyrites) were calculated using the density functional theory (DFT). In addition, their band structures, density of states, and difference charge density were studied. The effect of the three types of lattice defects on the pyrite floatability was explored. The calculated results showed that the band-gaps of pyrites with Co-substitution and intercrystalline Au decreased significantly, which favors the oxidation of xanthate to dixanthogen and the adsorption of dixanthogen during pyrite flotation. The stability of the pyrites increased in the following order: As-substituted < perfect < Co-substituted < intercrystalline Au. Therefore, As-substituted pyrite is easier to be depressed by intensive oxidization compared to perfect pyrite in a strongly alkaline medium. However, Co-substituted and intercrystalline Au pyrites are more difficult to be depressed compared to perfect pyrite. The analysis of the Mulliken bond population and the electron density difference indicates that the covalence characteristic of the S-Fe bond is larger compared to the S-S bond in perfect pyrite. In addition, the presence of the three types of lattice defects in the pyrite bulk results in an increase in the covalence level of the S-Fe bond and a decrease in the covalence level of the S-S bond, which affect the natural floatability of the pyrites.

  7. The Structural Disorder and Lattice Stability of (Ba,Sr)(Co,Fe)O3 Complex Perovskites

    SciTech Connect

    S.N.Rashkeev

    2011-05-01

    The structural disorder and lattice stability of complex perovskite (Ba,Sr)(Co,Fe)O3, a promising cathode material for solid oxide fuel cells and oxygen permeation membranes, is explored by means of first principles DFT calculations. It is predicted that Ba and Sr ions easily exchange their lattice positions (A-cation disorder) similarly to Co and Fe ions (B-cation disorder). The cation antisite defects (exchange of A- and B-type cations) have a relatively high formation energy. The BSCF is predicted to exist in an equilibrium mixture of several phases and can decompose exothermically into the Ba- and Co-rich hexagonal (Ba,Sr)CoO3 and Sr- and Fe-rich cubic (Ba,Sr)FeO3 perovskites.

  8. Bi-crystallographic lattice structure directs grain boundary motion under shear stress

    PubMed Central

    Wan, Liang; Han, Weizhong; Chen, Kai

    2015-01-01

    Shear stress driven grain boundary (GB) migration was found to be a ubiquitous phenomenon in small grained polycrystalline materials. Here we show that the GB displacement shift complete (DSC) dislocation mechanism for GB shear coupled migration is still functioning even if the geometry orientation of the GBs deviates a few degrees from the appropriate coincidence site lattice (CSL) GBs. It means that any large angle GB can have a considerable chance to be such a “CSL-related GB” for which the shear coupled GB migration motion can happen by the GB DSC dislocation mechanism. We conclude that the CSL-DSC bi-crystallographic lattice structure in GB is the main reason that GB can migrate under shear stress. PMID:26304553

  9. Effect of phonon confinement on lattice thermal conductivity of lead Telluride quantum well structure

    SciTech Connect

    Tripathi, Madhvendra Nath

    2014-04-24

    The paper examines the effect of spatial confinement of acoustic phonons on average group velocity and consequently the lattice thermal conductivity of a free-standing PbTe quantum well structure and their temperature dependence. The average group velocity at 100 Å decreases 30% to the bulk value and falls more rapidly on reducing the width of quantum well. Moreover, the lattice thermal conductivity of 100 Å wide PbTe quantum well with value of 0.60 W/mK shows considerable decrease of 70% compared to it’s bulk value. It is observed that the effect of reduction in well width is less pronounce as temperature increases. This appears mainly due to dominance of umklapp processes over the confinement effects.

  10. Bi-crystallographic lattice structure directs grain boundary motion under shear stress

    NASA Astrophysics Data System (ADS)

    Wan, Liang; Han, Weizhong; Chen, Kai

    2015-08-01

    Shear stress driven grain boundary (GB) migration was found to be a ubiquitous phenomenon in small grained polycrystalline materials. Here we show that the GB displacement shift complete (DSC) dislocation mechanism for GB shear coupled migration is still functioning even if the geometry orientation of the GBs deviates a few degrees from the appropriate coincidence site lattice (CSL) GBs. It means that any large angle GB can have a considerable chance to be such a “CSL-related GB” for which the shear coupled GB migration motion can happen by the GB DSC dislocation mechanism. We conclude that the CSL-DSC bi-crystallographic lattice structure in GB is the main reason that GB can migrate under shear stress.

  11. Lattice Dynamical Interpretation of the Structure of \\zeta-Phase AgZn

    NASA Astrophysics Data System (ADS)

    Yamada, Yasusada; Noda, Yukio

    1988-04-01

    The crystal structure of \\zeta-phase AgZn has been reconsidered. It is shown that the static structure of \\zeta-AgZn is expressible in terms of (i) two types of lattice waves (phonon modes) and (ii) one type of probability density wave of Zn atom site-occupation. It is noted that the relevant phonon modes are the soft modes existing commonly in bcc Hume-Rothery alloys. It is pointed out that \\zeta-AgZn shares the common origin of stabilization with 9R martensites and ω-phase.

  12. Structure, Mechanics, and Transport in Block Copolymer-Nanoparticle Composites at the Macroscopic and Nanometer Lengthscales

    NASA Astrophysics Data System (ADS)

    Cheng, Vicki Alice

    2013-08-01

    Pluronic triblock copolymers self-assemble in water to form thermoreversible soft solids that comprise of periodically spaced micelles. The interstitial spacings of these micellar crystals are on the order of tens of nanometers, and have been used to template comparably sized nanoparticles with hydrodynamic diameters (Dh) ranging from 4-7 nm. Here, nanoparticle diffusivity is studied and modeled in these self-assembling block copolymers across a range of polymer concentrations. Transport in the disordered micellar solution is described as diffusion through a polymer solution, while diffusive behavior in the structured micellar phase is modeled as an activated hopping process. The effects of protein loading, shear alignment, particle type, and block copolymer composition on particle transport are also examined, and they affect particle diffusivity to varying degrees. Block copolymer architecture influences the micellar structure and dimensions, which in turn affects protein templating and protein aggregation behavior. The overall micellar dimensions are smaller in block copolymers with shorter block lengths, and efforts to template particles which are larger than the interstitial spacings result in changes to the block copolymer structure and mechanics. It is possible, however, for block copolymers to accommodate a limited amount of particles which are larger than the estimated micellar interstitial site. When examining protein aggregation behavior in block copolymers with varying PEO chain lengths, striking differences in aggregation behavior are observed as well. Ultimately, this work underscores the interplay between the structure, mechanics, and transport behavior in nanoparticle-block copolymer composites, and this knowledge can be applied towards the design of self-assembling nanoscale materials.

  13. Crystal structure of human CRMP-4: correction of intensities for lattice-translocation disorder

    PubMed Central

    Ponnusamy, Rajesh; Lebedev, Andrey A.; Pahlow, Steffen; Lohkamp, Bernhard

    2014-01-01

    Collapsin response mediator proteins (CRMPs) are cytosolic phosphoproteins that are mainly involved in neuronal cell development. In humans, the CRMP family comprises five members. Here, crystal structures of human CRMP-4 in a truncated and a full-length version are presented. The latter was determined from two types of crystals, which were either twinned or partially disordered. The crystal disorder was coupled with translational NCS in ordered domains and manifested itself with a rather sophisticated modulation of intensities. The data were demodulated using either the two-lattice treatment of lattice-translocation effects or a novel method in which demodulation was achieved by independent scaling of several groups of intensities. This iterative protocol does not rely on any particular parameterization of the modulation coefficients, but uses the current refined structure as a reference. The best results in terms of R factors and map correlation coefficients were obtained using this new method. The determined structures of CRMP-4 are similar to those of other CRMPs. Structural comparison allowed the confirmation of known residues, as well as the identification of new residues, that are important for the homo- and hetero-oligomerization of these proteins, which are critical to nerve-cell development. The structures provide further insight into the effects of medically relevant mutations of the DPYSL-3 gene encoding CRMP-4 and the putative enzymatic activities of CRMPs. PMID:24914979

  14. Phase matching of backward second harmonic generation assisted by lattice structure in collagen tissues.

    PubMed

    Shen, Mengzhe; Zeng, Haishan; Tang, Shuo

    2015-10-01

    Phase matching of backward second harmonic generation (SHG) in a periodic structure of collagen fibrils is investigated through theoretical modeling, simulation, and experiments. The lattice structure of collagen fibrils is considered to provide a virtual momentum for assisting the phase matching of backward SHG. Phase matching over a relatively wide excitation wavelength range is achieved by tilting the angle of the fundamental excitation and SHG wave vectors. The SHG intensity in the periodic structure is simulated to quantify the phase matching effect. The effect of the fundamental excitation and the SHG emission angles on the peak excitation wavelength of the SHG excitation spectrum is further validated in experiments, where the excitation and emission angles are controlled by spatial filtering. It is found that an optimized excitation wavelength exists for a certain collagen fibril structure, which shifts toward a shorter wavelength when the excitation and emission angles are increased. Our results show that the lattice structure of collagen fibrils can assist the phase matching, providing a mechanism for generating backward SHG in multiphoton microscopy. PMID:26502229

  15. Phase matching of backward second harmonic generation assisted by lattice structure in collagen tissues

    NASA Astrophysics Data System (ADS)

    Shen, Mengzhe; Zeng, Haishan; Tang, Shuo

    2015-10-01

    Phase matching of backward second harmonic generation (SHG) in a periodic structure of collagen fibrils is investigated through theoretical modeling, simulation, and experiments. The lattice structure of collagen fibrils is considered to provide a virtual momentum for assisting the phase matching of backward SHG. Phase matching over a relatively wide excitation wavelength range is achieved by tilting the angle of the fundamental excitation and SHG wave vectors. The SHG intensity in the periodic structure is simulated to quantify the phase matching effect. The effect of the fundamental excitation and the SHG emission angles on the peak excitation wavelength of the SHG excitation spectrum is further validated in experiments, where the excitation and emission angles are controlled by spatial filtering. It is found that an optimized excitation wavelength exists for a certain collagen fibril structure, which shifts toward a shorter wavelength when the excitation and emission angles are increased. Our results show that the lattice structure of collagen fibrils can assist the phase matching, providing a mechanism for generating backward SHG in multiphoton microscopy.

  16. Crystalline Structure in Thin Films of DEH-PPV Homopolymer And PPV-B-PI Rod-Coil Block Copolymers

    SciTech Connect

    Olsen, B.D.; Alcazar, D.; Krikorian, V.; Toney, M.F.; Thomas, E.L.; Segalman, R.A.; /UC, Berkeley /LBL, Berkeley /MIT /SLAC, SSRL

    2009-04-30

    The rod orientation and crystalline packing of a model semiconducting rodlike polymer, poly(2,5-di(2{prime}-ethylhexyloxy)-1,4-phenylenevinylene) (DEH-PPV), is shown to affect the self-assembly of weakly segregated rod-coil block copolymers. The in-plane packing of DEH-PPV rods in lamellar poly(2,5-di(2{prime}-ethylhexyloxy)-1,4-phenylenevinylene-b-isoprene) (DEH-PPV-b-PI) diblock copolymers is nearly identical to that observed in DEH-PPV homopolymers for compositions ranging from 0.42 to 0.82 vol % coil block. The crystal structure of DEH-PPV, characterized by grazing incidence X-ray diffraction and electron diffraction, consists of a tetragonal unit cell having c = 0.665 nm with a = b = 1.348 nm. The polymer chain axis is aligned along the [001] direction, and the nearest neighbor rod-rod spacing along 110 is 1.0 nm. As-cast thin films of DEH-PPV homopolymer demonstrate chain alignment primarily perpendicular to the substrate in 5100 g/mol homopolymer, while for 3500 g/mol homopolymer the chains align both perpendicular and parallel to the substrate. For the DEH-PPV-b-PI block copolymers, a sharper 001 reflection is observed due to the effect of microphase separation, improving alignment and stacking of the rods. The lamellar phases have a smectic A-like packing structure with the rods oriented parallel to the lamellar normal regardless of coil fraction; however, at coil fractions above about 0.8 the crystalline lattice of the rods becomes rapidly disordered as evidenced by loss of all but the two strongest Bragg reflections. This suggests that the constraints of packing into the unit cell outweigh the chain stretching and segment-segment repulsion energies that are predicted to lead to a transition from normal (smectic A) to tilted (smectic C) rod orientation within the lamellae at high coil fraction; increasing coil fraction breaks apart the crystalline lattice rather than distorting it into a tilted polymorph.

  17. Block-structured adaptive mesh refinement - theory, implementation and application

    SciTech Connect

    Deiterding, Ralf

    2011-01-01

    Structured adaptive mesh refinement (SAMR) techniques can enable cutting-edge simulations of problems governed by conservation laws. Focusing on the strictly hyperbolic case, these notes explain all algorithmic and mathematical details of a technically relevant implementation tailored for distributed memory computers. An overview of the background of commonly used finite volume discretizations for gas dynamics is included and typical benchmarks to quantify accuracy and performance of the dynamically adaptive code are discussed. Large-scale simulations of shock-induced realistic combustion in non-Cartesian geometry and shock-driven fluid-structure interaction with fully coupled dynamic boundary motion demonstrate the applicability of the discussed techniques for complex scenarios.

  18. Structure, metastability, and electron density of Al lattices in light of the model of anions in metallic matrices.

    PubMed

    Marqués, M; Flórez, M; Recio, J M; Santamaría, D; Vegas, A; García Baonza, V

    2006-09-21

    This paper reports a theoretical investigation of the structure, stability, and electron charge density of cubic, rhombohedral, hexagonal, and monoclinic Al lattices. The equations of state and the elastic constants are computed from total energy calculations at different volumes and unit cell strains using the density functional theory approximation. The topology of the electron density is analyzed within the crystalline implementation of the atoms in molecules formalism. The results are discussed in light of the so-called anions in metallic matrices model, which permits the interpretation of the chemical bonding and the explanation of the existence of particular symmetries of inorganic crystals. First, the Al sublattices are identified as the reference building blocks of AlX(3) (X = F, Cl, OH) compounds. The calculations reveal that the equilibrium zero-pressure Al-Al shortest distance is around 2.75 A in all of the Al matrixes, similar to the value observed in the stable face centered cubic structure of Al at room conditions. Second, at their zero-pressure equilibrium geometries, the Al sublattices are found to fulfill the mechanical stability criteria or, alternatively, to show mechanical instabilities that are compatible with the distortions observed for the structures in AlX(3) crystals. However, at the equilibrium volumes of the AlX(3) crystals, all of the Al matrices violate the spinodal condition, and the cohesion and stabilization are provided by the nonmetallic X atoms. Third, the structural anisotropy of the Al sublattices seems to be the main factor to discriminate metallic matrices able to host nonmetallic elements. The inhomogeneities of the electron charge density, which favor the arrival of nonmetallic elements and the crystal formation, are notably enhanced in passing from the fcc structure of pure Al to the less isotropic Al matrices observed in AlX(3) compounds. PMID:16970490

  19. Tunable multi-wavelength polymer laser based on a triangular-lattice photonic crystal structure

    NASA Astrophysics Data System (ADS)

    Huang, Wenbin; Pu, Donglin; Qiao, Wen; Wan, Wenqiang; Liu, Yanhua; Ye, Yan; Wu, Shaolong; Chen, Linsen

    2016-08-01

    A continuously tunable multi-wavelength polymer laser based on a triangular-lattice photonic crystal cavity is demonstrated. The triangular-lattice resonator was initially fabricated through multiple interference exposure and was then replicated into a low refractive index polymer via UV-nanoimprinting. The blend of a blue-emitting conjugated polymer and a red-emitting one was used as the gain medium. Three periods in the scalene triangular-lattice structure yield stable tri-wavelength laser emission (625.5 nm, 617.4 nm and 614.3 nm) in six different directions. A uniformly aligned liquid crystal (LC) layer was incorporated into the cavity as the top cladding layer. Upon heating, the orientation of LC molecules and thus the effective refractive index of the lasing mode changes which continuously shifts the lasing wavelength. A maximum tuning range of 12.2 nm was observed for the lasing mode at 625.5 nm. This tunable tri-wavelength polymer laser is simple constructed and cost-effective. It may find application in the fields of biosensors and photonic integrated circuits.

  20. Accurate prediction of lattice energies and structures of molecular crystals with molecular quantum chemistry methods.

    PubMed

    Fang, Tao; Li, Wei; Gu, Fangwei; Li, Shuhua

    2015-01-13

    We extend the generalized energy-based fragmentation (GEBF) approach to molecular crystals under periodic boundary conditions (PBC), and we demonstrate the performance of the method for a variety of molecular crystals. With this approach, the lattice energy of a molecular crystal can be obtained from the energies of a series of embedded subsystems, which can be computed with existing advanced molecular quantum chemistry methods. The use of the field compensation method allows the method to take long-range electrostatic interaction of the infinite crystal environment into account and make the method almost translationally invariant. The computational cost of the present method scales linearly with the number of molecules in the unit cell. Illustrative applications demonstrate that the PBC-GEBF method with explicitly correlated quantum chemistry methods is capable of providing accurate descriptions on the lattice energies and structures for various types of molecular crystals. In addition, this approach can be employed to quantify the contributions of various intermolecular interactions to the theoretical lattice energy. Such qualitative understanding is very useful for rational design of molecular crystals. PMID:26574207

  1. A structured multi-block solution-adaptive mesh algorithm with mesh quality assessment

    NASA Technical Reports Server (NTRS)

    Ingram, Clint L.; Laflin, Kelly R.; Mcrae, D. Scott

    1995-01-01

    The dynamic solution adaptive grid algorithm, DSAGA3D, is extended to automatically adapt 2-D structured multi-block grids, including adaption of the block boundaries. The extension is general, requiring only input data concerning block structure, connectivity, and boundary conditions. Imbedded grid singular points are permitted, but must be prevented from moving in space. Solutions for workshop cases 1 and 2 are obtained on multi-block grids and illustrate both increased resolution of and alignment with the solution. A mesh quality assessment criteria is proposed to determine how well a given mesh resolves and aligns with the solution obtained upon it. The criteria is used to evaluate the grid quality for solutions of workshop case 6 obtained on both static and dynamically adapted grids. The results indicate that this criteria shows promise as a means of evaluating resolution.

  2. Structure Determination of the 1918 H1N1 Neuraminidase From a Crystal With Lattice-Translocation Defects

    SciTech Connect

    Zhu, X.; Xu, X.; Wilson, I.A.

    2009-05-28

    Few examples of macromolecular crystals containing lattice-translocation defects have been published in the literature. Lattice translocation and twinning are believed to be two common but different crystal-growth anomalies. While the successful use of twinned data for structure determination has become relatively routine in recent years, structure determination of crystals with lattice-translocation defects has not often been reported. To date, only four protein crystal structures containing such a crystal defect have been determined, using corrected, but not uncorrected, intensity data. In this report, the crystallization, structure determination and refinement of N1 neuraminidase derived from the 1918 H1N1 influenza virus (18NA) at 1.65 {angstrom} resolution are described. The crystal was indexed in space group C222{sub 1}, with unit-cell parameters a = 117.7, b = 138.5, c = 117.9 {angstrom}, and the structure was solved by molecular replacement. The lattice-translocation vector in the 18NA crystal was (0, 1/2, 1/2) or its equivalent vector (1/2, 0, 1/2) owing to the C lattice symmetry. Owing to this special lattice-translocation vector in space group C222{sub 1}, structure refinement could be achieved in two different ways: using corrected or uncorrected diffraction data. In the refinement with uncorrected data, a composite model was built to represent the molecules in the translated and untranslated layers, respectively. This composite structure model provided a unique example to examine how the molecules were arranged in the two lattice domains resulting from lattice-translocation defects.

  3. Block rotation by strike-slip faulting - Structural and paleomagnetic evidence

    NASA Technical Reports Server (NTRS)

    Ron, H.; Garfunkel, Z.; Nur, A.; Freund, R.

    1984-01-01

    The magnitude and sense of block rotations depicted from such structural data as fault spacing and slip are noted to agree with values obtained from independent paleomagnetic determinations. The agreement between paleomagnetic rotation data and those inferred from offset and spacing data in northern Israel is excellent, suggesting that the faults and intervening blocks were rotated with progressive deformation along the levant transform. It is suggested that the rotation of blocks and the strike-slip displacement are two qualitative and quantitative contemporaneous aspects of a single deformation process.

  4. Non-linear dynamic analysis of ancient masonry structures by 3D rigid block models

    NASA Astrophysics Data System (ADS)

    Orduña, Agustin; Ayala, A. Gustavo

    2015-12-01

    This work presents a formulation for non-linear dynamic analysis of unreinforced masonry structures using rigid block models. This procedure is akin to the distinct element family of methods, nevertheless, we assume that small displacements occur and, therefore, the formulation does not involve the search for new contacts between blocks. This proposal is also related to the rigid element method, although, in this case we use full three-dimensional models and a more robust interface formulation.

  5. Lattice Boltzmann simulation of multicomponent noncontinuum diffusion in fractal porous structures

    NASA Astrophysics Data System (ADS)

    Ma, Qiang; Chen, Zhenqian

    2015-07-01

    A lattice Boltzmann method (LBM) of multicomponent diffusion is developed to examine multicomponent, noncontinuum mass diffusion in porous media. An additional collision interaction is proposed to mimic the Knudsen diffusion caused by the collision interaction between gas molecules and solid pore walls. Using the improved LBM model, the ternary mixtures diffusion is simulated in fractal porous structures which are reconstructed by the random midpoint displacement algorithm. The effects of fractal characteristics and Knudsen diffusion resistance on the multicomponent diffusion in porous structures are investigated and discussed. The results indicate that the smaller fractal dimension enhances the diffusion rate of gas mixtures in fractal porous structures. When the dimensionless Knudsen diffusion coefficient is less than 20, the presence of Knudsen diffusion resistance reduces the rate of mass diffusion in porous structures obviously, especially for the species with larger molecular weight.

  6. Association and Structure of Thermo Sensitive Comblike Block Copolymers in Aqueous Solutions

    SciTech Connect

    Cheng, Gang; Hua, Fengjun; Melnichenko, Yuri B; Hong, Kunlun; Wignall, George D; Mays, Jimmy; Hammouda, B.

    2008-01-01

    The structures and association properties of thermo sensitive poly(methoxyoligo(ethylene glycol) norbornenyl esters) block copolymers in D2O were investigated by Small Angle Neutron Scattering (SANS). Each block is a comb-like polymer with a polynorbornene (PNB) backbone and oligo ethylene glycol (OEG) side chains (one side chain per NB monomer). The chemical formula of the block copolymer is (OEG3NB)79-(OEG6.6NB)67, where subscripts represent the degree of polymerization (DP) of OEG and NB in each block The polymer concentration was fixed at 2.0 wt % and the structural changes were investigated over a temperature range between 25 C and 68 C. It was found that at room temperature polymers associate to form micelles with a spherical core formed by the block (OEG3NB)79 and corona formed by the block (OEG6.6NB)67 and that the shape of the polymer in the corona could be described by the form factor of rigid cylinders. At elevated temperatures, the aggregation number increases and the micelles become more compact. At temperatures round the cloud point temperature (CPT) T = 60 C a correlation peak started to appear and became pronounced at 68 C due to the formation of a partially ordered structure with a correlation length ~ 349 .

  7. QuaBingo: A Prediction System for Protein Quaternary Structure Attributes Using Block Composition

    PubMed Central

    Tung, Chi-Hua; Chen, Chi-Wei; Guo, Ren-Chao; Ng, Hui-Fuang

    2016-01-01

    Background. Quaternary structures of proteins are closely relevant to gene regulation, signal transduction, and many other biological functions of proteins. In the current study, a new method based on protein-conserved motif composition in block format for feature extraction is proposed, which is termed block composition. Results. The protein quaternary assembly states prediction system which combines blocks with functional domain composition, called QuaBingo, is constructed by three layers of classifiers that can categorize quaternary structural attributes of monomer, homooligomer, and heterooligomer. The building of the first layer classifier uses support vector machines (SVM) based on blocks and functional domains of proteins, and the second layer SVM was utilized to process the outputs of the first layer. Finally, the result is determined by the Random Forest of the third layer. We compared the effectiveness of the combination of block composition, functional domain composition, and pseudoamino acid composition of the model. In the 11 kinds of functional protein families, QuaBingo is 23% of Matthews Correlation Coefficient (MCC) higher than the existing prediction system. The results also revealed the biological characterization of the top five block compositions. Conclusions. QuaBingo provides better predictive ability for predicting the quaternary structural attributes of proteins. PMID:27610389

  8. QuaBingo: A Prediction System for Protein Quaternary Structure Attributes Using Block Composition.

    PubMed

    Tung, Chi-Hua; Chen, Chi-Wei; Guo, Ren-Chao; Ng, Hui-Fuang; Chu, Yen-Wei

    2016-01-01

    Background. Quaternary structures of proteins are closely relevant to gene regulation, signal transduction, and many other biological functions of proteins. In the current study, a new method based on protein-conserved motif composition in block format for feature extraction is proposed, which is termed block composition. Results. The protein quaternary assembly states prediction system which combines blocks with functional domain composition, called QuaBingo, is constructed by three layers of classifiers that can categorize quaternary structural attributes of monomer, homooligomer, and heterooligomer. The building of the first layer classifier uses support vector machines (SVM) based on blocks and functional domains of proteins, and the second layer SVM was utilized to process the outputs of the first layer. Finally, the result is determined by the Random Forest of the third layer. We compared the effectiveness of the combination of block composition, functional domain composition, and pseudoamino acid composition of the model. In the 11 kinds of functional protein families, QuaBingo is 23% of Matthews Correlation Coefficient (MCC) higher than the existing prediction system. The results also revealed the biological characterization of the top five block compositions. Conclusions. QuaBingo provides better predictive ability for predicting the quaternary structural attributes of proteins. PMID:27610389

  9. On linear structure and phase rotation invariant properties of block M-PSK modulation codes

    NASA Technical Reports Server (NTRS)

    Kasami, Tadao; Takata, Toyoo; Fujiwara, Toru; Lin, Shu

    1991-01-01

    Two important structural properties of block M(=2')-ary PSK modulation codes, linear structure and phase symmetry, are investigated. An M-ary modulation code is first represented as a code with symbols from the integer group S(MPSK) = (0,1,2,...M-1) under modulo-M addition. Then the linear structure of block MPSK modulation codes over S(M-PSK) with respect to modulo-M vector addition is defined, and conditions are derived under which a block MPSK modulation code is linear. Once the linear structure is developed, the phase symmetry of block M-PSK modulation codes is studied. In particular, a necessary and sufficient condition for a block MPSK modulation code that is linear as a binary code to be invariant under 2 h 180 deg/M phase rotation (for h = 1 to l) is derived. Finally, a list of short 8PSK and 16PSK modulation codes is given, together with their linear structure and the smallest phase rotation for which a code is invariant.

  10. Multiscale Control of Hierarchical Structure in Crystalline Block Copolymer Nanoparticles Using Microfluidics.

    PubMed

    Bains, Aman; Cao, Yimeng; Moffitt, Matthew G

    2015-11-01

    Hierarchical semicrystalline block copolymer nanoparticles are produced in a segmented gas-liquid microfluidic reactor with top-down control of multiscale structural features, including nanoparticle morphologies, sizes, and internal crystallinities. Control of multiscale structure on disparate length scales by a single control variable (flow rate) enables tailoring of drug delivery nanoparticle function including release rates. PMID:26305569

  11. Towards composite spheres as building blocks for structured molecules.

    PubMed

    Lee, Lloyd L; Pellicane, Giuseppe

    2016-10-19

    In order to design a flexible molecular model that mimics the chemical moieties of a polyatomic molecule, we propose the 'composite-sphere' model that can assemble the essential elements to produce the structure of the target molecule. This is likened to the polymerization process where monomers assemble to form the polymer. The assemblage is built into the pair interaction potentials which can 'react' (figuratively) with selective pieces into various bonds. In addition, we preserve the spherical symmetries of the individual pair potentials so that the isotropic Ornstein-Zernike equation (OZ) for multi-component mixtures can be used as a theoretical framework. We first test our approach on generating a dumbbell molecule. An equimolar binary mixture of hard spheres and square-well spheres are allowed to react to form a dimer. As the bond length shrinks to zero, we create a site-site model of a Janus-like molecule with a repulsive moiety and an attractive moiety. We employ the zero-separation (ZSEP) closure to solve the OZ equations. The structure and thermodynamic properties are calculated at three isotherms and at several densities and the results are compared with Monte Carlo simulations. The close agreement achieved demonstrates that the ZSEP closure is a reliable theory for this composite-sphere fluid model. PMID:27546819

  12. Lattice vibrations and instabilities in tungsten phases from electronic structure calculations

    NASA Astrophysics Data System (ADS)

    Grimvall, G.; Einarsdotter, K.; Sadigh, B.; Köpe, B.; Ozolinš, V.

    1998-03-01

    Phonon dispersion curves are calculated for bcc and fcc W, as a function of atomic volume. The range of phonon stability in the fcc phase is mapped out in the Brillouin zone. Incipient instabilities in the bcc phase are studied, and compared with related instabilities in, e.g., bcc Ti and Zr. A molecular-dynamics type analysis is also performed. Implications are discussed for binary phase diagrams AB where elements A and B have different lattice structures, one of them being dynamically unstable.

  13. Structure and lattice dynamics of PrFe3(BO3)4: Ab initio calculation

    NASA Astrophysics Data System (ADS)

    Chernyshev, V. A.; Nikiforov, A. E.; Petrov, V. P.

    2016-06-01

    The crystal structure and phonon spectrum of PrFe3(BO3)4 are ab initio calculated in the context of the density functional theory. The ion coordinates in the unit cell of a crystal and the lattice parameters are evaluated from the calculations. The types and frequencies of the fundamental vibrations, as well as the line intensities of the IR spectrum, are determined. The elastic constants of the crystal are calculated. A "seed" frequency of the vibration strongly interacting with the electron excitation on the praseodymium ion is obtained for low-frequency A 2 mode. The calculated results are in agreement with the known experimental data.

  14. Compressive behaviour of gyroid lattice structures for human cancellous bone implant applications.

    PubMed

    Yánez, A; Herrera, A; Martel, O; Monopoli, D; Afonso, H

    2016-11-01

    Electron beam melting (EBM) was used to fabricate porous titanium alloy structures. The elastic modulus of these porous structures was similar to the elastic modulus of the cancellous human bone. Two types of cellular lattice structures were manufactured and tested: gyroids and diamonds. The design of the gyroid structures was determined by the main angle of the struts with respect to the axial direction. Thus, structures with angles of between 19 and 68.5° were manufactured. The aim of the design was to reduce the amount of material needed to fabricate a structure with the desired angles to increase the range of stiffness of the scaffolds. Compression tests were conducted to obtain the elastic modulus and the strength. Both parameters increased as the angle decreased. Finally, the specific strength of the gyroid structures was compared with that of the diamond structures and other types of structures. It is shown that, for angles lower than 35°, the gyroid structures had a high strength to weight ratios. PMID:27524040

  15. High-Q lattice mode matched structural resonances in terahertz metasurfaces

    NASA Astrophysics Data System (ADS)

    Xu, Ningning; Singh, Ranjan; Zhang, Weili

    2016-07-01

    The quality (Q) factor of metamaterial resonances is limited by the radiative and non-radiative losses. At terahertz frequencies, the dominant loss channel is radiative in nature since the non-radiative losses are low due to high conductivity of metals. Radiative losses could be suppressed by engineering the meta-atom structure. However, such suppression usually occurs at the fundamental resonance mode which is typically a closed mode resonance such as an inductive-capacitive resonance or a Fano resonance. Here, we report an order of magnitude enhancement in Q factor of all the structural eigenresonances of a split-ring resonator fueled by the lattice mode matching. We match the fundamental order diffractive mode to each of the odd and even eigenresonances, thus leading to a tremendous line-narrowing of all the resonances. Such precise tailoring and control of the structural resonances in a metasurface lattice could have potential applications in low-loss devices, sensing, and design of high-Q metamaterial cavities.

  16. Magnetic structure of the Kondo lattice compound CeZn0.6Sb2

    NASA Astrophysics Data System (ADS)

    Chen, Y.; Lynn, J. W.; Lee, H.; Klavins, P.; Fisk, Z.; Nakatsuji, S.; Bao, W.; Thompson, J.; Park, T.; Macaluso, R.; Chan, J.; Carter, B.

    2006-03-01

    The new Kondo lattice compound CeZn0.6Sb2 has a tetragonal structure with space group P4/nmm and shows ferromagnetic behavior below 2.5 K. The Curie-Weiss temperature is 22 K along the tetragonal ab plane, indicating ferromagnetic interactions in the plane. Along the c axis, however, the Curie-Weiss temperature is -145 K, suggesting antiferromagnetic exchange interaction in this direction [1]. We determined the magnetic structure of CeZn0.6Sb2 using single crystal neutron diffraction. (h,0,l) and (h,h,l) scattering planes were investigated. We found CeZn0.6Sb2 orders ferromagnetically at TC=2.5 K. The magnetic structure is collinear with a low temperature ordered Ce moment of 1.3 (1) μB that lies in the ab plane. In addition, we measured the order parameter of the ferromagnetic transition. [1] Studies of the ferromagnetic Kondo lattice system of single crystal CeZnSb2, H. Lee, S. Nakatsuji, Y. Chen, W. Bao, R. Macaluso, J. Chan, T. Park, B. Carter, P. Klavins, J. Thompson, Z. Fisk, BAPS, Session L41, 2005.

  17. Nonlinear Dynamics of Layered Structures and the Generalized Sine-Lattice Equations

    NASA Astrophysics Data System (ADS)

    Soboleva, Tatyana; Zeltser, Alexander; Kivshar, Yuri; Turitsyn, Sergei

    1995-07-01

    We analyze nonlinear waves in layered (anisotropic) structures with strong interlayer interaction. One of the important physical examples of nonlinear modes in such structures is the so-called supersolitons, localized excitations of the density of a vortex lattice propagating in a system of interacting (parallel) long Josephson junctions. We show that the dynamics of these structures may be described by the so-called sine-lattice (SL) equation first introduced by S. Takeno and S. Homma [J. Phys. Soc. Jpn. 55 (1986) 65] and its various generalizations, e.g. those which include a transverse degree of freedom or more general types of the interlayer (nonlinear) interactions described by periodic Jacobi elliptic functions. We analyze nonlinear localized waves in such generalized SL equations analytically and numerically, and show that, in general, density waves may be of three types, namely kinks, dynamical solitons, and envelope solitons. We investigate also the transverse stability of quasi-one-dimensional solitons in the framework of the effective modified Boussinesq equation valid for both small amplitudes and continuous approximation, as well as investigate numerically the effects of perturbations (dissipation or point-like impurities) on the dynamics of π -kinks.

  18. Structure and ionic conductivity of block copolymer electrolytes over a wide salt concentration range

    NASA Astrophysics Data System (ADS)

    Chintapalli, Mahati; Le, Thao; Venkatesan, Naveen; Thelen, Jacob; Rojas, Adriana; Balsara, Nitash

    Block copolymer electrolytes are promising materials for safe, long-lasting lithium batteries because of their favorable mechanical and ion transport properties. The morphology, phase behavior, and ionic conductivity of a block copolymer electrolyte, SEO mixed with LiTFSI was studied over a wide, previously unexplored salt concentration range using small angle X-ray scattering, differential scanning calorimetry and ac impedance spectroscopy, respectively. SEO exhibits a maximum in ionic conductivity at twice the salt concentration that PEO, the homopolymer analog of the ion-containing block, does. This finding is contrary to prior studies that examined a more limited range of salt concentrations. In SEO, the phase behavior of the PEO block and LiTFSI closely resembles the phase behavior of homopolymer PEO and LiTFSI. The grain size of the block copolymer morphology was found to decrease with increasing salt concentration, and the ionic conductivity of SEO correlates with decreasing grain size. Structural effects impact the ionic conductivity-salt concentration relationship in block copolymer electrolytes. SEO: polystyrene-block-poly(ethylene oxide); also PS-PEO LiTFSI: lithium bis(trifluoromethanesulfonyl imide

  19. Fast sparse matrix-vector multiplication by exploiting variable block structure

    SciTech Connect

    Vuduc, R W; Moon, H

    2005-07-07

    We improve the performance of sparse matrix-vector multiply (SpMV) on modern cache-based superscalar machines when the matrix structure consists of multiple, irregularly aligned rectangular blocks. Matrices from finite element modeling applications often have this kind of structure. Our technique splits the matrix, A, into a sum, A{sub 1} + A{sub 2} + ... + A{sub s}, where each term is stored in a new data structure, unaligned block compressed sparse row (UBCSR) format . The classical alternative approach of storing A in a block compressed sparse row (BCSR) format yields limited performance gains because it imposes a particular alignment of the matrix non-zero structure, leading to extra work from explicitly padded zeros. Combining splitting and UBCSR reduces this extra work while retaining the generally lower memory bandwidth requirements and register-level tiling opportunities of BCSR. Using application test matrices, we show empirically that speedups can be as high as 2.1x over not blocking at all, and as high as 1.8x over the standard BCSR implementation used in prior work. When performance does not improve, split UBCSR can still significantly reduce matrix storage. Through extensive experiments, we further show that the empirically optimal number of splittings s and the block size for each matrix term A{sub i} will in practice depend on the matrix and hardware platform. Our data lay a foundation for future development of fully automated methods for tuning these parameters.

  20. Structural changes in block copolymer micelles induced by cosolvent mixtures

    SciTech Connect

    Kelley, Elizabeth G.; Smart, Thomas P.; Jackson, Andrew J.; Sullivan, Millicent O.; Epps, III, Thomas H.

    2012-11-26

    We investigated the influence of tetrahydrofuran (THF) addition on the structure of poly(1,2-butadiene-b-ethylene oxide) [PB-PEO] micelles in aqueous solution. Our studies showed that while the micelles remained starlike, the micelle core-corona interfacial tension and micelle size decreased upon THF addition. The detailed effects of the reduction in interfacial tension were probed using contrast variations in small angle neutron scattering (SANS) experiments. At low THF contents (high interfacial tensions), the SANS data were fit to a micelle form factor that incorporated a radial density distribution of corona chains to account for the starlike micelle profile. However, at higher THF contents (low interfacial tensions), the presence of free chains in solution affected the scattering at high q and required the implementation of a linear combination of micelle and Gaussian coil form factors. These SANS data fits indicated that the reduction in interfacial tension led to broadening of the core-corona interface, which increased the PB chain solvent accessibility at intermediate THF solvent fractions. We also noted that the micelle cores swelled with increasing THF addition, suggesting that previous assumptions of the micelle core solvent content in cosolvent mixtures may not be accurate. Control over the size, corona thickness, and extent of solvent accessible PB in these micelles can be a powerful tool in the development of targeting delivery vehicles.

  1. Parallel architectures for iterative methods on adaptive, block structured grids

    NASA Technical Reports Server (NTRS)

    Gannon, D.; Vanrosendale, J.

    1983-01-01

    A parallel computer architecture well suited to the solution of partial differential equations in complicated geometries is proposed. Algorithms for partial differential equations contain a great deal of parallelism. But this parallelism can be difficult to exploit, particularly on complex problems. One approach to extraction of this parallelism is the use of special purpose architectures tuned to a given problem class. The architecture proposed here is tuned to boundary value problems on complex domains. An adaptive elliptic algorithm which maps effectively onto the proposed architecture is considered in detail. Two levels of parallelism are exploited by the proposed architecture. First, by making use of the freedom one has in grid generation, one can construct grids which are locally regular, permitting a one to one mapping of grids to systolic style processor arrays, at least over small regions. All local parallelism can be extracted by this approach. Second, though there may be a regular global structure to the grids constructed, there will be parallelism at this level. One approach to finding and exploiting this parallelism is to use an architecture having a number of processor clusters connected by a switching network. The use of such a network creates a highly flexible architecture which automatically configures to the problem being solved.

  2. Optical generation of a spatially variant two-dimensional lattice structure by using a phase only spatial light modulator

    SciTech Connect

    Kumar, Manish Joseph, Joby

    2014-08-04

    We propose a simple and straightforward method to generate spatially variant lattice structures by optical interference lithography method. Using this method, it is possible to independently vary the orientation and period of the two-dimensional lattice. The method consists of two steps which are: numerical synthesis of corresponding phase mask by employing a two-dimensional integrated gradient calculations and experimental implementation of synthesized phase mask by making use of a phase only spatial light modulator in an optical 4f Fourier filtering setup. As a working example, we provide the experimental fabrication of a spatially variant square lattice structure which has the possibility to guide a Gaussian beam through a 90° bend by photonic crystal self-collimation phenomena. The method is digitally reconfigurable, is completely scalable, and could be extended to other kind of lattices as well.

  3. On Vectorization for Lattice Based Simulations

    NASA Astrophysics Data System (ADS)

    Shet, Aniruddha G.; Siddharth, K.; Sorathiya, Shahajhan H.; Deshpande, Anand M.; Sherlekar, Sunil D.; Kaul, Bharat; Ansumali, Santosh

    2013-12-01

    We present a vector-friendly blocked computing strategy for the lattice Boltzmann method (LBM). This strategy, along with a recently developed data structure, Structure of Arrays of Structures (SoAoS), is implemented for multi-relaxation type lattice Boltzmann (LB). The proposed methodology enables optimal memory bandwidth utilization in the advection step and high compute efficiency in the collision step of LB implementation. In a dense computing environment, current performance optimization framework for LBM is able to achieve high single-core efficiency.

  4. Compositional and Structural Characterization by TEM of Lattice-Mismatched III-V Epilayers

    SciTech Connect

    Ahrenkiel, S. P.; Rathi, M.; Nesheim, R.; Zheng, N.; Vunnam, S.; Carapella, J. J.; Wanlass, M. W.

    2011-01-01

    We discuss compositional and structural transmission electron microscopy (TEM) characterization of lattice-mismatched (LMM) III-V epilayers grown on GaAs by metalorganic chemical vapor deposition (MOCVD), with possible applications in high-efficiency multijunction solar cells. In addition to the use of TEM imaging to survey layer thicknesses and defect morphology, our analysis emphasizes the particular methods of energy-dispersive X-ray spectrometry (EDX) and convergent-beam electron diffraction (CBED). Outlined here is a standards-based method for extracting compositions by EDX, which uses principal-component analysis (PCA) [1], combined with the zeta-factor approach of Watanabe and Williams [2]. A procedure is described that uses the coordinates of high-order Laue zone (HOLZ) lines, which are found in the bright-field disks of CBED patterns, to extract composition and strain parameters from embedded epilayers. The majority of the crystal growth for this work was performed at NREL, which has accommodated the development at SDSM&T of the characterization techniques described. However, epilayer deposition capability at SDSM&T has recently been achieved, using a home-built system, which is presently being used to examine new lattice-mismatched structures relevant to photovoltaic technology.

  5. Advanced thermoelectric materials with enhanced crystal lattice structure and methods of preparation

    NASA Technical Reports Server (NTRS)

    Fleurial, Jean-Pierre (Inventor); Caillat, Thierry F. (Inventor); Borshchevsky, Alexander (Inventor)

    1998-01-01

    New skutterudite phases including Ru.sub.0.5 Pd.sub.0.5 Sb.sub.3, RuSb.sub.2 Te, and FeSb.sub.2 Te, have been prepared having desirable thermoelectric properties. In addition, a novel thermoelectric device has been prepared using skutterudite phase Fe.sub.0.5 Ni.sub.0.5 Sb.sub.3. The skutterudite-type crystal lattice structure of these semiconductor compounds and their enhanced thermoelectric properties results in semiconductor materials which may be used in the fabrication of thermoelectric elements to substantially improve the efficiency of the resulting thermoelectric device. Semiconductor materials having the desired skutterudite-type crystal lattice structure may be prepared in accordance with the present invention by using powder metallurgy techniques. Measurements of electrical and thermal transport properties of selected semiconductor materials prepared in accordance with the present invention, demonstrated high Hall mobilities and good Seebeck coefficients. These materials have low thermal conductivity and relatively low electrical resistivity, and are good candidates for low temperature thermoelectric applications.

  6. Coincidence lattice model for the structure and energy of grain boundaries

    SciTech Connect

    Brokman, A.; Balluffi, R.W.

    1981-01-01

    It is proposed that, to a good approximation, the construction of a boundary can be described in terms of three basic steps: (1) a rigid body joining of two perfect crystals along the boundary plane (Step I); (2) a primary relaxation (Step II) consisting of relaxations in the boundary centered on O-Lattice elements which act to improve lattice matching in these regions; and (3) a possible secondary relaxation (Step III) which produces the final structure composed of patches of a low ..sigma.. boundary and secondary grain boundary dislocations. The energy after Step I is obtained by summing pairwise interactions across the boundary and is found to be relatively low for a number of low ..sigma.. boundaries and to approach a larger constant value for all large ..sigma.. boundaries. The energy decrease due to Step II varies monotonically with crystal misorientation according to a Read-Shockley function, and the energy decrease associated with Step III produces cusps in the energy versus misorientation curve at misorientations corresponding to low ..sigma.. boundaries. The model appears to be consistent with the present knowledge of boundary structure and energy, and its general applicability is discussed.

  7. Structure of the Dimerization Interface in the Mature HIV-1 Capsid Protein Lattice from Solid State NMR of Tubular Assemblies.

    PubMed

    Bayro, Marvin J; Tycko, Robert

    2016-07-13

    The HIV-1 capsid protein (CA) forms the capsid shell that encloses RNA within a mature HIV-1 virion. Previous studies by electron microscopy have shown that the capsid shell is primarily a triangular lattice of CA hexamers, with variable curvature that destroys the ideal symmetry of a planar lattice. The mature CA lattice depends on CA dimerization, which occurs through interactions between helix 9 segments of the C-terminal domain (CTD) of CA. Several high-resolution structures of the CTD-CTD dimerization interface have been reported, based on X-ray crystallography and multidimensional solution nuclear magnetic resonance (NMR), with significant differences in amino acid side chain conformations and helix 9-helix 9 orientations. In a structural model for tubular CA assemblies based on cryogenic electron microscopy (cryoEM) [Zhao et al. Nature, 2013, 497, 643-646], the dimerization interface is substantially disordered. The dimerization interface structure in noncrystalline CA assemblies and the extent to which this interface is structurally ordered within a curved lattice have therefore been unclear. Here we describe solid state NMR measurements on the dimerization interface in tubular CA assemblies, which contain the curved triangular lattice of a mature virion, including quantitative measurements of intermolecular and intramolecular distances using dipolar recoupling techniques, solid state NMR chemical shifts, and long-range side chain-side chain contacts. When combined with restraints on the distance and orientation between helix 9 segments from the cryoEM study, the solid state NMR data lead to a unique high-resolution structure for the dimerization interface in the noncrystalline lattice of CA tubes. These results demonstrate that CA lattice curvature is not dependent on disorder or variability in the dimerization interface. This work also demonstrates the feasibility of local structure determination within large noncrystalline assemblies formed by high

  8. Phase structure of two-color QCD at real and imaginary chemical potentials: Lattice simulations and model analyses

    NASA Astrophysics Data System (ADS)

    Makiyama, Takahiro; Sakai, Yuji; Saito, Takuya; Ishii, Masahiro; Takahashi, Junichi; Kashiwa, Kouji; Kouno, Hiroaki; Nakamura, Atsushi; Yahiro, Masanobu

    2016-01-01

    We investigate the phase structure of two-color QCD at both real and imaginary chemical potentials (μ ), performing lattice simulations and analyzing the data with the Polyakov-loop extended Nambu-Jona-Lasinio (PNJL) model. Lattice QCD simulations are done on an 83×4 lattice with the clover-improved two-flavor Wilson fermion action and the renormalization-group-improved Iwasaki gauge action. We test the analytic continuation of physical quantities from imaginary μ to real μ by comparing lattice QCD results calculated at real μ with the results of an analytic function, the coefficients of which are determined from lattice QCD results at imaginary μ . We also test the validity of the PNJL model by comparing model results with lattice QCD ones. The PNJL model is good in the deconfinement region, but less accurate in the transition and confinement regions. This problem is cured by introducing the baryon degree of freedom to the model. It is also found that the vector-type four-quark interaction is necessary to explain lattice data on the quark number density.

  9. Band structures of a dipolar Bose-Einstein condensate in one-dimensional lattices

    NASA Astrophysics Data System (ADS)

    Lin, Yuanyao; Lee, Ray-Kuang; Kao, Yee-Mou; Jiang, Tsin-Fu

    2008-08-01

    We derive the effective Gross-Pitaevskii equation for a cigar-shaped dipolar Bose-Einstein condensate in one-dimensional lattices and investigate the band structures numerically. Due to the anisotropic and the long-ranged dipole-dipole interaction in addition to the known contact interaction, we elucidate the possibility of modifying the band structures by changing the alignment of the dipoles with the axial direction. With the considerations of the transverse parts and the practical physical parameters of a cigar-shaped trap, we show the possibility to stabilize an attractive condensate simply by adjusting the orientation angle of dipoles. Some interesting Bloch waves at several particle current densities are identified for possible experimental observations.

  10. Effect of surface attractive strength on structural transitions of a confined HP lattice protein

    NASA Astrophysics Data System (ADS)

    Pattanasiri, Busara; Li, Ying Wai; Wust, Thomas; Landau, David P.

    2015-09-01

    We investigate the influence of surface attractive strength on structural transitions of a hydrophobic-polar (HP) lattice protein confined in a slit formed by two parallel, attractive walls. We apply Wang-Landau sampling together with efficient Monte Carlo updates to estimate the density of states of the system. The conformational transitions, namely, the debridging process and hydrophobic core formation, can be identified by analyzing the specific heat together with several structural observables, such as the numbers of surface contacts, the number of hydrophobic pairs, and radii of gyration in different directions. As temperature decreases, we find that the occurrence of the debridging process is conditional depending on the surface attractive strength. This, in turn, affects the nature of the hydrophobic core formation that takes place at a lower temperature. We illustrate these observations with the aid of a HP protein chain with 48 monomers.

  11. Effect of surface attractive strength on structural transitions of a confined HP lattice protein

    SciTech Connect

    Pattanasiri, Busara; Li, Ying Wai; Wuest, Thomas; Landau, David P

    2015-01-01

    We investigate the influence of surface attractive strength on structural transitions of a hydrophobic-polar (HP) lattice protein confined in a slit formed by two parallel, attractive walls. We apply Wang-Landau sampling together with efficient Monte Carlo updates to estimate the density of states of the system. The conformational transitions, namely, the debridging process and hydrophobic core formation, can be identified by analyzing the specific heat together with several structural observables, such as the numbers of surface contacts, the number of hydrophobic pairs, and radii of gyration in different directions. As temperature decreases, we find that the occurrence of the debridging process is conditional depending on the surface attractive strength. This, in turn, affects the nature of the hydrophobic core formation that takes place at a lower temperature. We illustrate these observations with the aid of a HP protein chain with 48 monomers.

  12. Analysis and visualization of multiply oriented lattice structures by a two-dimensional continuous wavelet transform

    NASA Astrophysics Data System (ADS)

    Singer, H. M.; Singer, I.

    2006-09-01

    The phase-field-crystal model [K. R. Elder and M. Grant, Phys. Rev. E 70, 051605 (2004)] produces multigrain structures on atomistic length scale but on diffusive time scales. Since individual atoms are resolved but are treated identically it is difficult to distinguish the exact position of grain boundaries and defects within grains. In order to analyze and visualize the whole grains a two-dimensional wavelet transform has been developed, which is capable of extracting grain boundaries and the lattice orientation of a grain relative to a laboratory frame of reference. This transformation makes it possible not only to easily visualize the multigrain structure, but also to perform exact measurements on low- and high-angle boundaries, grain size distributions and boundary-angle distributions, which can then be compared to experimental data. The presented wavelet transform can also be applied to results of other atomistic simulations, e.g., molecular dynamics or granular materials.

  13. Reasoning Activity for Smart Homes Using a Lattice-Based Evidential Structure

    NASA Astrophysics Data System (ADS)

    Liao, Jing; Bi, Yaxin; Nugent, Chris

    This paper explores a revised evidential lattice structure designed for the purposes of activity recognition within Smart Homes. The proposed structure consists of three layers, an object layer, a context layer and an activity layer. These layers can be used to combine the mass functions derived from sensors along with sensor context and can subsequently be used to infer activities. We present the details of configuring the activity recognition process and perform an analysis on the relationship between the number of sensors and the number of layers. We also present the details of an empirical study on two public data sets. The results from this work has demonstrated that the proposed method is capable of correctly detecting activities with a high degree of accuracy (84.27%) with a dataset from MIT [4] and 82.49% with a dataset from the University of Amsterdam[10].

  14. Thermally Induced Structural Evolution and Performance of Mesoporous Block Copolymer-Directed Alumina Perovskite Solar Cells

    PubMed Central

    2015-01-01

    Structure control in solution-processed hybrid perovskites is crucial to design and fabricate highly efficient solar cells. Here, we utilize in situ grazing incidence wide-angle X-ray scattering and scanning electron microscopy to investigate the structural evolution and film morphologies of methylammonium lead tri-iodide/chloride (CH3NH3PbI3–xClx) in mesoporous block copolymer derived alumina superstructures during thermal annealing. We show the CH3NH3PbI3–xClx material evolution to be characterized by three distinct structures: a crystalline precursor structure not described previously, a 3D perovskite structure, and a mixture of compounds resulting from degradation. Finally, we demonstrate how understanding the processing parameters provides the foundation needed for optimal perovskite film morphology and coverage, leading to enhanced block copolymer-directed perovskite solar cell performance. PMID:24684494

  15. Understanding the interplay of lattice and magnetic degrees of freedom in structurally complex insulators from first principles

    NASA Astrophysics Data System (ADS)

    Fennie, Craig J.

    Two themes recurring throughout nature are spontaneous symmetry breaking and the emergence of new phenomena through collective behavior of seemingly simpler, well-understood parts. These themes are especially prevalent in condensed matter systems where the interplay between diverse microscopic degrees of freedom, such as spin, charge, and lattice excitations, produces new and unusual macroscopic properties. For example, ferromagnets spontaneously break time-reversal symmetry, while ferroelectrics break space inversion symmetry. Materials displaying either spontaneous spin polarization or electrical polarization are ubiquitous and many possess simple crystalline structures, yet materials breaking both time and space inversion, appropriately called multiferroic, are quite rare and prevalently found in structurally and chemically complex materials. The study of the emergence of new phenomena in multiferroic materials holds much promise to further our fundamental understanding of how spin and lattice degrees of freedom interact with one another. Much effort has already been invested in identifying new multiferroic materials; attention has now turned to the question of how to produce a strong coupling between the two distinct order parameters. In this thesis we investigate the interplay of lattice and spin degrees of freedom in complex solids using first-principles density-functional methods. Specifically, we study (1) lattice-lattice coupling in ferroelectrics and (2) spin-lattice coupling in both simple and geometrically frustrated magnets. Building upon these two studies we developed a unique approach in which the interplay of phonons and spins leads to a strong coupling between the ferroelectric and ferromagnetic order parameters in multiferroics.

  16. Thermal Analysis, Structural Studies and Morphology of Spider Silk-like Block Copolymers

    NASA Astrophysics Data System (ADS)

    Huang, Wenwen

    Spider silk is a remarkable natural block copolymer, which offers a unique combination of low density, excellent mechanical properties, and thermal stability over a wide range of temperature, along with biocompatibility and biodegrability. The dragline silk of Nephila clavipes, is one of the most well understood and the best characterized spider silk, in which alanine-rich hydrophobic blocks and glycine-rich hydrophilic blocks are linked together generating a functional block copolymer with potential uses in biomedical applications such as guided tissue repair and drug delivery. To provide further insight into the relationships among peptide amino acid sequence, block length, and physical properties, in this thesis, we studied synthetic proteins inspired by the genetic sequences found in spider dragline silks, and used these bioengineered spider silk block copolymers to study thermal, structural and morphological features. To obtain a fuller understanding of the thermal dynamic properties of these novel materials, we use a model to calculate the heat capacity of spider silk block copolymer in the solid or liquid state, below or above the glass transition temperature, respectively. We characterize the thermal phase transitions by temperature modulated differential scanning calorimetry (TMDSC) and thermogravimetric analysis (TGA). We also determined the crystallinity by TMDSC and compared the result with Fourier transform infrared spectroscopy (FTIR) and wide angle X-ray diffraction (WAXD). To understand the protein-water interactions with respect to the protein amino acid sequence, we also modeled the specific reversing heat capacity of the protein-water system, Cp(T), based on the vibrational, rotational and translational motions of protein amino acid residues and water molecules. Advanced thermal analysis methods using TMDSC and TGA show two glass transitions were observed in all samples during heating. The low temperature glass transition, Tg(1), is related to

  17. The Anopheles-midgut APN1 structure reveals a new malaria transmission-blocking vaccine epitope.

    PubMed

    Atkinson, Sarah C; Armistead, Jennifer S; Mathias, Derrick K; Sandeu, Maurice M; Tao, Dingyin; Borhani-Dizaji, Nahid; Tarimo, Brian B; Morlais, Isabelle; Dinglasan, Rhoel R; Borg, Natalie A

    2015-07-01

    Mosquito-based malaria transmission-blocking vaccines (mTBVs) target midgut-surface antigens of the Plasmodium parasite's obligate vector, the Anopheles mosquito. The alanyl aminopeptidase N (AnAPN1) is the leading mTBV immunogen; however, AnAPN1's role in Plasmodium infection of the mosquito and how anti-AnAPN1 antibodies functionally block parasite transmission have remained elusive. Here we present the 2.65-Å crystal structure of AnAPN1 and the immunoreactivity and transmission-blocking profiles of three monoclonal antibodies (mAbs) to AnAPN1, including mAb 4H5B7, which effectively blocks transmission of natural strains of Plasmodium falciparum. Using the AnAPN1 structure, we map the conformation-dependent 4H5B7 neoepitope to a previously uncharacterized region on domain 1 and further demonstrate that nonhuman-primate neoepitope-specific IgG also blocks parasite transmission. We discuss the prospect of a new biological function of AnAPN1 as a receptor for Plasmodium in the mosquito midgut and the implications for redesigning the AnAPN1 mTBV. PMID:26075520

  18. Identification of local conformational similarity in structurally variable regions of homologous proteins using protein blocks.

    PubMed

    Agarwal, Garima; Mahajan, Swapnil; Srinivasan, Narayanaswamy; de Brevern, Alexandre G

    2011-01-01

    Structure comparison tools can be used to align related protein structures to identify structurally conserved and variable regions and to infer functional and evolutionary relationships. While the conserved regions often superimpose well, the variable regions appear non superimposable. Differences in homologous protein structures are thought to be due to evolutionary plasticity to accommodate diverged sequences during evolution. One of the kinds of differences between 3-D structures of homologous proteins is rigid body displacement. A glaring example is not well superimposed equivalent regions of homologous proteins corresponding to α-helical conformation with different spatial orientations. In a rigid body superimposition, these regions would appear variable although they may contain local similarity. Also, due to high spatial deviation in the variable region, one-to-one correspondence at the residue level cannot be determined accurately. Another kind of difference is conformational variability and the most common example is topologically equivalent loops of two homologues but with different conformations. In the current study, we present a refined view of the "structurally variable" regions which may contain local similarity obscured in global alignment of homologous protein structures. As structural alphabet is able to describe local structures of proteins precisely through Protein Blocks approach, conformational similarity has been identified in a substantial number of 'variable' regions in a large data set of protein structural alignments; optimal residue-residue equivalences could be achieved on the basis of Protein Blocks which led to improved local alignments. Also, through an example, we have demonstrated how the additional information on local backbone structures through protein blocks can aid in comparative modeling of a loop region. In addition, understanding on sequence-structure relationships can be enhanced through our approach. This has been

  19. Simplicial lattices in classical and quantum gravity: Mathematical structure and application

    NASA Astrophysics Data System (ADS)

    Lafave, Norman Joseph

    1989-03-01

    Geometrodynamics can be understood more clearly in the language of geometry than in the language of differential equations. This is the primary motivation for the development of calculational schemes based on Regge Calculus as an alternative to those schemes based on Ricci Calculus. The mathematics of simplicial lattices were developed to the same level of sophistication as the mathematics of pseudo--Riemannian geometry for continuum manifolds. This involves the definition of the simplicial analogues of several concepts from differential topology and differential geometry-the concept of a point, tangent spaces, forms, tensors, parallel transport, covariant derivatives, connections, and curvature. These simplicial analogues are used to define the Einstein tensor and the extrinsic curvature on a simplicial geometry. This mathematical formalism was applied to the solution of several outstanding problems in the development of a Regge Calculus based computational scheme for general geometrodynamic problems. This scheme is based on a 3 + 1 splitting of spacetime within the Regge Calculus prescription known as Null-Strut Calculus (NSC). NSC describes the foliation of spacetime into spacelike hypersurfaces built of tetrahedra. These hypersurfaces are coupled by light rays (null struts) to past and future momentum-like structures, geometrically dual to the tetrahedral lattice of the hypersurface. Avenues of investigation for NSC in quantum gravity are described.

  20. Ground-state structures and the random-state energy of the Madelung lattice

    SciTech Connect

    Magri, R.; Wei, S.; Zunger, A. )

    1990-12-15

    We consider the classic Madelung problem of a lattice with {ital N} sites labeled {ital i}, each occupied by either an {ital A} or a {ital B} atom, and bearing a point charge {ital Q}{sub {ital i}} that depends on the environment of {ital i}. We find that, out of the 2{sup {ital N}} possible lattice configurations of this binary {ital A}{sub 1{minus}{ital x}}{ital B}{sub {ital x}} fcc alloy, the lowest-energy ground-state structures'' are the {ital A}{sub 3}{ital B}-, {ital A}{sub 2}{ital B}{sub 2}- and {ital AB}{sub 3}-ordered superlattices with ordering vector (1,0,1/2). On the other hand, for the pseudobinary {ital A}{sub 1{minus}{ital x}}{ital B}{sub {ital x}}{sub C} zinc-blende alloy, the ground state corresponds to phase separation into {ital AC}+{ital BC}. Contrary to the accepted view, the Madelung energy of the random binary alloy is found to be nonvanishing.

  1. Lefschetz thimble structure in one-dimensional lattice Thirring model at finite density

    NASA Astrophysics Data System (ADS)

    Fujii, Hirotsugu; Kamata, Syo; Kikukawa, Yoshio

    2015-11-01

    We investigate Lefschetz thimble structure of the complexified path-integration in the one-dimensional lattice massive Thirring model with finite chemical potential. The lattice model is formulated with staggered fermions and a compact auxiliary vector boson (a link field), and the whole set of the critical points (the complex saddle points) are sorted out, where each critical point turns out to be in a one-to-one correspondence with a singular point of the effective action (or a zero point of the fermion determinant). For a subset of critical point solutions in the uniform-field subspace, we examine the upward and downward cycles and the Stokes phenomenon with varying the chemical potential, and we identify the intersection numbers to determine the thimbles contributing to the path-integration of the partition function. We show that the original integration path becomes equivalent to a single Lefschetz thimble at small and large chemical potentials, while in the crossover region multiple thimbles must contribute to the path integration. Finally, reducing the model to a uniform field space, we study the relative importance of multi-thimble contributions and their behavior toward continuum and low-temperature limits quantitatively, and see how the rapid crossover behavior is recovered by adding the multi-thimble contributions at low temperatures. Those findings will be useful for performing Monte-Carlo simulations on the Lefschetz thimbles.

  2. Learning to Lead: Self- and Peer Evaluation of Team Leaders in the Human Structure Didactic Block

    ERIC Educational Resources Information Center

    Chen, Laura P.; Gregory, Jeremy K.; Camp, Christopher L.; Juskewitch, Justin E.; Pawlina, Wojciech; Lachman, Nirusha

    2009-01-01

    Increasing emphasis on leadership in medical education has created a need for developing accurate evaluations of team leaders. Our study aimed to compare the accuracy of self- and peer evaluation of student leaders in the first-year Human Structure block (integrated gross anatomy, embryology, and radiology). Forty-nine first-year medical students…

  3. Microphase separated structures of block copolymer thin film with non-volatile selective solvent

    NASA Astrophysics Data System (ADS)

    Yamamoto, Katsuhiro; Umegaki, Naoya; Matsutani, Taito; Takagi, Hideaki; Ito, Eri; Sakurai, Shinichi

    2010-11-01

    Microphase separated structures of block copolymer, polystyrene-b-polyisoprene (PS-b-PI, phiPS = 14%) including non-volatile selective solvent thin films were investigated using grazing incidence small angle X-ray scattering technique. The diethyl phthalate (DEP) was used as a non-volatile selective solvent which solves PS only. The DEP swelled PS phase selectively and the microphase separated structure transited from the PS spherical domain to the lamellar domain with an increase in DEP content in the bulk state. Similarly, the phase separated structure in the thin film prepared by spin cast on a silicon wafer from the mixture of toluene/DEP and block copolymer changed according to the initial DPE concentration. However, the morphologies developed in the thin film were shifted to the structures at lower DEP concentration than that expected from the initial concentration. Moreover, the cylindrical and lamellar domains were aligned parallel and perpendicularly to the substrate, respectively.

  4. Two episodes of structural fractures and their stress field modeling in the Ordos Block, northern China

    NASA Astrophysics Data System (ADS)

    Zhao, Wentao; Hou, Guiting; Hari, K. R.

    2016-07-01

    The importance of the Ordos Block, which is surrounded by different Chinese continental blocks, is well documented, but the development of the structural fractures and the stress fields within the Late Mesozoic and Cenozoic eras in this stable block (dips of the Mesozoic and Cenozoic strata are less than 3°) have been poorly studied. In this paper, two dominant groups of structural fractures with NW to EW and NNE to ENE trends are identified through field measurements and imaging log observations. The maximum principal compressive stress magnitudes and stress trajectories are calculated employing 2D finite element models (2D-FEM). Based on the displacement fields, the rotation of the Ordos Block and comparisons between the measured and the calculated stresses, it can be deduced that there are two episodes of fracture formation in the Ordos Block. The calculated orientations of maximum compressive stress in the Late Mesozoic and the Cenozoic eras are found to be WNW and NE respectively, which imply that the NW to EW trending structural fractures were developed in a Late Mesozoic stress field whereas the NNE to ENE ones were developed in a Cenozoic stress field in the block. The change in stress fields may have resulted in the change in tectonic setting from the northwestward subduction of the Izanagi Plate in the Late Mesozoic to the collision between the Indian Plate and the Eurasian Plate in the Cenozoic. The change in the Mesozoic and Cenozoic stress fields is of great significance to the further fracture prediction in fractured reservoirs, basin analyses in the Ordos Basin and research on the geodynamics of the North China Craton.

  5. Negative refraction and imaging of acoustic waves in a two-dimensional square chiral lattice structure

    NASA Astrophysics Data System (ADS)

    Zhao, Sheng-Dong; Wang, Yue-Sheng

    2016-05-01

    The negative refraction behavior and imaging effect for acoustic waves in a kind of two-dimensional square chiral lattice structure are studied in this paper. The unit cell of the proposed structure consists of four zigzag arms connected through a thin circular ring at the central part. The relation of the symmetry of the unit cell and the negative refraction phenomenon is investigated. Using the finite element method, we calculate the band structures and the equi-frequency surfaces of the system, and confirm the frequency range where the negative refraction is present. Due to the rotational symmetry of the unit cell, a phase difference is induced to the waves propagating from a point source through the structure to the other side. The phase difference is related to the width of the structure and the frequency of the source, so we can get a tunable deviated imaging. This kind of phenomenon is also demonstrated by the numerical simulation of two Gaussian beams that are symmetrical about the interface normal with the same incident angle, and the different negative refractive indexes are presented. Based on this special performance, a double-functional mirror-symmetrical slab is proposed for realizing acoustic focusing and beam separation. xml:lang="fr"

  6. Super-resolution microscopy reveals a preformed NEMO lattice structure that is collapsed in incontinentia pigmenti.

    PubMed

    Scholefield, Janine; Henriques, Ricardo; Savulescu, Anca F; Fontan, Elisabeth; Boucharlat, Alix; Laplantine, Emmanuel; Smahi, Asma; Israël, Alain; Agou, Fabrice; Mhlanga, Musa M

    2016-01-01

    The NF-κB pathway has critical roles in cancer, immunity and inflammatory responses. Understanding the mechanism(s) by which mutations in genes involved in the pathway cause disease has provided valuable insight into its regulation, yet many aspects remain unexplained. Several lines of evidence have led to the hypothesis that the regulatory/sensor protein NEMO acts as a biological binary switch. This hypothesis depends on the formation of a higher-order structure, which has yet to be identified using traditional molecular techniques. Here we use super-resolution microscopy to reveal the existence of higher-order NEMO lattice structures dependent on the presence of polyubiquitin chains before NF-κB activation. Such structures may permit proximity-based trans-autophosphorylation, leading to cooperative activation of the signalling cascade. We further show that NF-κB activation results in modification of these structures. Finally, we demonstrate that these structures are abrogated in cells derived from incontinentia pigmenti patients. PMID:27586688

  7. The choco block in the northwestern corner of South America: Structural, tectonostratigraphic, and paleogeographic implications

    NASA Astrophysics Data System (ADS)

    Duque-Caro, H.

    The Choco Block, located in the northwestern corner of South America, comprises the isthmus of Panama east of the Canal Zone and northwestern Colombia, including the westernmost flanks of the Cordillera Occidental above latitude 4°N. Three major structural and lithogenetic elements compose this terrain: the Dabeiba and Baudo Arches, the Atrato-Chucunaque Basins, and the Istmina Deformed Zone. The Dabeiba and Baudo Arches outline the external boundaries of the Choco Block and display similar characteristics: (a) mostly positive gravity anomalies and association of igneous bodies of oceanic origin with sedimentary suites, and (b) occurence of Upper Cretaceous to Miocene pelagic and hemipelagic and terrigenous strata in blocks of different ages and environments associated with mafic igneous rocks. The Dabeiba Arch exhibits a melange fabric, particularly at its eastern margin, in which disrupted strata and inclusions of Upper Cretaceous-Paleocene, Eocene-Oligocene, and Miocene exotic blocks are dispersed in a sheared pelitic matrix of middle Miocene age. The Atrato-Chucunaque Basins contain sedimentary fill exceeding 10 km in thickness. Two distinctive stratigraphic sequences comprise: (1) an outcropping and apparently continuous Oligocene to middle Miocene sequence composed mostly of pelagic and hemipelagic strata, overlain by hemipelagic and terrigenous strata of latest Middle Miocene to Pliocene age, and (2) an underlying middle Miocene and older sequence, composed mostly of turbidities, which has been recognized only in subsurface sections. An evaluation and synthesis of the structural and lithogenetic information of the Choco Block indicate the following conclusions. The Choco Block is an exotic terrane with no lithogenetic affinity with South America, accreted onto the northwestern flanks of the Cordillera Occidental during the middle Miocene. The occurence of exotic upper Paleocene planktic foraminiferal assemblages in the Dabeiba Arch suggests an origin for

  8. The Lattice Structure of Connection Preserving Deformations for q-Painlevé Equations I

    NASA Astrophysics Data System (ADS)

    Ormerod, Christopher M.

    2011-05-01

    We wish to explore a link between the Lax integrability of the q-Painlevé equations and the symmetries of the q-Painlevé equations. We shall demonstrate that the connection preserving deformations that give rise to the q-Painlevé equations may be thought of as elements of the groups of Schlesinger transformations of their associated linear problems. These groups admit a very natural lattice structure. Each Schlesinger transformation induces a Bäcklund transformation of the q-Painlevé equation. Each translational Bäcklund transformation may be lifted to the level of the associated linear problem, effectively showing that each translational Bäcklund transformation admits a Lax pair. We will demonstrate this framework for the q-Painlevé equations up to and including q-PVI.

  9. Stochastic inflation lattice simulations - Ultra-large scale structure of the universe

    NASA Technical Reports Server (NTRS)

    Salopek, D. S.

    1991-01-01

    Non-Gaussian fluctuations for structure formation may arise in inflation from the nonlinear interaction of long wavelength gravitational and scalar fields. Long wavelength fields have spatial gradients, a (exp -1), small compared to the Hubble radius, and they are described in terms of classical random fields that are fed by short wavelength quantum noise. Lattice Langevin calculations are given for a toy model with a scalar field interacting with an exponential potential where one can obtain exact analytic solutions of the Fokker-Planck equation. For single scalar field models that are consistent with current microwave background fluctuations, the fluctuations are Gaussian. However, for scales much larger than our observable Universe, one expects large metric fluctuations that are non-Gaussian. This example illuminates non-Gaussian models involving multiple scalar fields which are consistent with current microwave background limits.

  10. Effect of substrate rotation on domain structure and magnetic relaxation in magnetic antidot lattice arrays

    SciTech Connect

    Mallick, Sougata; Mallik, Srijani; Bedanta, Subhankar

    2015-08-28

    Microdimensional triangular magnetic antidot lattice arrays were prepared by varying the speed of substrate rotation. The pre-deposition patterning has been performed using photolithography technique followed by a post-deposition lift-off. Surface morphology taken by atomic force microscopy depicted that the growth mechanism of the grains changes from chain like formation to island structures due to the substrate rotation. Study of magnetization reversal via magneto optic Kerr effect based microscopy revealed reduction of uniaxial anisotropy and increase in domain size with substrate rotation. The relaxation measured under constant magnetic field becomes faster with rotation of the substrate during deposition. The nature of relaxation for the non-rotating sample can be described by a double exponential decay. However, the relaxation for the sample with substrate rotation is well described either by a double exponential or a Fatuzzo-Labrune like single exponential decay, which increases in applied field.

  11. Orbital thermal analysis of lattice structured spacecraft using color video display techniques

    NASA Technical Reports Server (NTRS)

    Wright, R. L.; Deryder, D. D.; Palmer, M. T.

    1983-01-01

    A color video display technique is demonstrated as a tool for rapid determination of thermal problems during the preliminary design of complex space systems. A thermal analysis is presented for the lattice-structured Earth Observation Satellite (EOS) spacecraft at 32 points in a baseline non Sun-synchronous (60 deg inclination) orbit. Large temperature variations (on the order of 150 K) were observed on the majority of the members. A gradual decrease in temperature was observed as the spacecraft traversed the Earth's shadow, followed by a sudden rise in temperature (100 K) as the spacecraft exited the shadow. Heating rate and temperature histories of selected members and color graphic displays of temperatures on the spacecraft are presented.

  12. Crystal structure and lattice dynamics of Sr 3Y(BO 3) 3

    NASA Astrophysics Data System (ADS)

    Mączka, M.; Waśkowska, A.; Majchrowski, A.; Kisielewski, J.; Szyrski, W.; Hanuza, J.

    2008-12-01

    X-ray, Raman and infrared (IR) studies of the Sr 3Y(BO 3) 3 (BOYS) single crystal grown by the Czochralski technique are presented. The crystal structure is trigonal, space group R3¯ (no. 148), and comprises six formula units in the unit cell with the hexagonal axes a=12.527(2) and c=9.280(2) Å. The assignment of the observed vibrational modes is proposed on the basis of lattice dynamics calculations. The unusual large bandwidth of the internal modes and the enhancement of the principal mean square thermal displacements for BO 3 and Y(1) indicate that some type of disorder is present in the studied crystal.

  13. Amphiphilic block copolymers in oil-water-surfactant mixtures: efficiency boosting, structure, phase behaviour and mechanism

    NASA Astrophysics Data System (ADS)

    Gompper, G.; Richter, D.; Strey, R.

    2001-10-01

    The effect of amphiphilic block copolymers on the phase behaviour and structure of ternary microemulsions in water, oil and non-ionic surfactant mixtures is reviewed. Recent experiments have revealed that the addition of small amounts of polyethylenepropylene-polyethyleneoxide block copolymer to the ternary systems leads to a dramatic increase in the volumes of oil and water solubilized into a bicontinuous microemulsion for a given surfactant volume fraction. While phase diagrams directly show the power of the amphiphilic block copolymers as efficiency boosters, the theoretical analysis in terms of bending energy discloses the mechanism for the efficiency boosting as due to the variation of the surfactant film curvature elasticity by tethered polymers in the form of mushrooms at the interface. Neutron scattering experiments employing a high-precision two-dimensional contrast variation technique confirm this picture and demonstrate that the polymer molecules uniformly decorate the surfactant film.

  14. Entropy coding of syntax elements related to block structures and transform coefficient levels in HEVC

    NASA Astrophysics Data System (ADS)

    Nguyen, Tung; Helle, Philipp; Winken, Martin; Marpe, Detlev; Schwarz, Heiko; Wiegand, Thomas

    2012-10-01

    The most recent video compression technology is High Efficiency Video Coding (HEVC). This soon to be completed standard is a joint development by Video Coding Experts Group (VCEG) of ITU-T and Moving Picture Experts Group (MPEG) of ISO/IEC. As one of its major technical novelties, HEVC supports variable prediction and transform block sizes using the quadtree approach for block partitioning. In terms of entropy coding, the Draft International Standard (DIS) of HEVC specifies context-based adaptive binary arithmetic coding (CABAC) as the single mode of operation. In this paper, a description of the specific CABAC-based entropy coding part in HEVC is given that is related to block structures and transform coefficient levels. In addition, experimental results are presented that indicate the benefit of the transform-coefficient level coding design in HEVC in terms of improved coding performance and reduced complexity.

  15. Algorithms for the automatic generation of 2-D structured multi-block grids

    NASA Technical Reports Server (NTRS)

    Schoenfeld, Thilo; Weinerfelt, Per; Jenssen, Carl B.

    1995-01-01

    Two different approaches to the fully automatic generation of structured multi-block grids in two dimensions are presented. The work aims to simplify the user interactivity necessary for the definition of a multiple block grid topology. The first approach is based on an advancing front method commonly used for the generation of unstructured grids. The original algorithm has been modified toward the generation of large quadrilateral elements. The second method is based on the divide-and-conquer paradigm with the global domain recursively partitioned into sub-domains. For either method each of the resulting blocks is then meshed using transfinite interpolation and elliptic smoothing. The applicability of these methods to practical problems is demonstrated for typical geometries of fluid dynamics.

  16. Influence of crystal orientation on the formation of femtosecond laser-induced periodic surface structures and lattice defects accumulation

    SciTech Connect

    Sedao, Xxx; Garrelie, Florence Colombier, Jean-Philippe; Reynaud, Stéphanie; Pigeon, Florent; Maurice, Claire; Quey, Romain

    2014-04-28

    The influence of crystal orientation on the formation of femtosecond laser-induced periodic surface structures (LIPSS) has been investigated on a polycrystalline nickel sample. Electron Backscatter Diffraction characterization has been exploited to provide structural information within the laser spot on irradiated samples to determine the dependence of LIPSS formation and lattice defects (stacking faults, twins, dislocations) upon the crystal orientation. Significant differences are observed at low-to-medium number of laser pulses, outstandingly for (111)-oriented surface which favors lattice defects formation rather than LIPSS formation.

  17. Large coincidence lattice on Au/Fe3O4 incommensurate structure for spintronic applications

    NASA Astrophysics Data System (ADS)

    Muñoz-Noval, Alvaro; Rubio-Zuazo, Juan; Salas-Colera, Eduardo; Serrano, Aida; Rubio-Marcos, Fernando; Castro, Germán R.

    2015-11-01

    The design of metallic hybrid systems for spintronics has been widely studied during the past decade, motivated by the promising technological applications of these materials. Nevertheless, the importance of preserving the native structure and properties of the interfaces is often ignored. Here, we present the fabrication of nanocrystalline Au (0 0 1) onto a single oriented Fe3O4 (0 0 1) thin film as a promising hybrid system to develop spintronic devices by growing Au over the Fe3O4 by using a simple one-pot Pulsed Laser Deposition (PLD) approach. The structural coupling between Au nanocrystals and Fe3O4 layer results in the development of an incommensurate structure based on a coincidence lattice of order 35, which preserves the intrinsic properties of the Au nanocrystals, the Fe3O4 matrix and the interface between them. The general strategy described in the present work preserves the structure and main intrinsic properties of the constituting materials, being a fundamental issue for the future development of spintronic devices.

  18. Swarm intelligence algorithm for interconnect model order reduction with sub-block structure preserving

    NASA Astrophysics Data System (ADS)

    Wang, Xinsheng; Wang, Chenxu; Yu, Mingyan

    2016-07-01

    In this paper, we propose a generalised sub-block structure preservation interconnect model order reduction (MOR) technique based on the swarm intelligence method, that is, particle swarm optimisation (PSO). The swarm intelligence-based structure preservation MOR can be used for a standard model as a criterion for different structure preservation interconnect MOR methods. In the proposed technique, the PSO method is used for predicting the unknown elements of structure-preserving reduced-order modelling of interconnect circuits. The prediction is based on minimising the difference of transform function between the original full-order and desired reduced-order systems maintaining the full-order structure in the reduced-order model. The proposed swarm-intelligence-based structure-preserving MOR method is compared with published work on structure preservation MOR SPRIM techniques. Simulation and synthesis results verify the accuracy and validity of the new structure-preserving MOR technique.

  19. Investigation of perception-oriented coding techniques for video compression based on large block structures

    NASA Astrophysics Data System (ADS)

    Kaprykowsky, Hagen; Doshkov, Dimitar; Hoffmann, Christoph; Ndjiki-Nya, Patrick; Wiegand, Thomas

    2011-09-01

    Recent investigations have shown that one of the most beneficial elements for higher compression performance in highresolution video is the incorporation of larger block structures. In this work, we will address the question of how to incorporate perceptual aspects into new video coding schemes based on large block structures. This is rooted in the fact that especially high frequency regions such as textures yield high coding costs when using classical prediction modes as well as encoder control based on the mean squared error. To overcome this problem, we will investigate the incorporation of novel intra predictors based on image completion methods. Furthermore, the integration of a perceptualbased encoder control using the well-known structural similarity index will be analyzed. A major aspect of this article is the evaluation of the coding results in a quantitative (i.e. statistical analysis of changes in mode decisions) as well as qualitative (i.e. coding efficiency) manner.

  20. Controlling sub-microdomain structure in microphase-ordered block copolymers and their nanocomposites

    NASA Astrophysics Data System (ADS)

    Bowman, Michelle Kathleen

    Block copolymers exhibit a wealth of morphologies that continue to find ubiquitous use in a diverse variety of mature and emergent (nano)technologies, such as photonic crystals, integrated circuits, pharmaceutical encapsulents, fuel cells and separation membranes. While numerous studies have explored the effects of molecular confinement on such copolymers, relatively few have examined the sub-microdomain structure that develops upon modification of copolymer molecular architecture or physical incorporation of nanoscale objects. This work will address two relevant topics in this vein: (i) bidisperse brushes formed by single block copolymer molecules and (ii) copolymer nanocomposites formed by addition of molecular or nanoscale additives. In the first case, an isomorphic series of asymmetric poly(styrene-b -isoprene-b-styrene) (S1IS2) triblock copolymers of systematically varied chain length has been synthesized from a parent SI diblock copolymer. Small-angle x-ray scattering, coupled with dynamic rheology and self-consistent field theory (SCFT), reveals that the progressively grown S2 block initially resides in the I-rich matrix and effectively reduces the copolymer incompatibility until a critical length is reached. At this length, the S2 block co-locates with the S1 block so that the two blocks generate a bidisperse brush (insofar as the S1 and S2 lengths differ). This single-molecule analog to binary block copolymer blends affords unique opportunities for materials design at sub-microdomain length scales and provides insight into the transition from diblock to triblock copolymer (and thermoplastic elastomeric nature). In the second case, I explore the distribution of molecular and nanoscale additives in microphase-ordered block copolymers and demonstrate via SCFT that an interfacial excess, which depends strongly on additive concentration, selectivity and relative size, develops. These predictions are in agreement with experimental findings. Moreover, using a

  1. Transition from Longitudinal to Block Structure of Preclinical Courses: Outcomes and Experiences

    PubMed Central

    Marinović, Darko; Hren, Darko; Sambunjak, Dario; Rašić, Ivan; Škegro, Ivan; Marušić, Ana; Marušić, Matko

    2009-01-01

    Aim To evaluate the transition from a longitudinal to block/modular structure of preclinical courses in a medical school adapting to the process of higher education harmonization in Europe. Methods Average grades and the exam pass rates were compared for 11 preclinical courses before and after the transition from the longitudinal (academic years 1999/2000 to 2001/2002) to block/modular curriculum (academic years 2002/2003 to 2004/2005) at Zagreb University School of Medicine, Croatia. Attitudes of teachers toward the 2 curriculum structures were assessed by a semantic differential scale, and the experiences during the transition were explored in focus groups of students and teachers. Results With the introduction of the block/modular curriculum, average grades mostly increased, except in 3 major courses: Anatomy, Physiology, and Pathology. The proportion of students who passed the exams at first attempt decreased in most courses, but the proportion of students who successfully passed the exam by the end of the summer exam period increased. Teachers generally had more positive attitudes toward the longitudinal (median [C]±intequartile range [Q], 24 ± 16) than block/modular curriculum (C±Q, 38 ± 26) (P = 0.001, Wilcoxon signed rank test). The qualitative inquiry indicated that the dissatisfaction of students and teachers with the block/modular preclinical curriculum was caused by perceived hasty introduction of the reform under pressure and without much adaptation of the teaching program and materials, which reflected negatively on the learning processes and outcomes. Conclusion Any significant alteration in the temporal structure of preclinical courses should be paralleled by a change in the content and teaching methodology, and carefully planned and executed in order to achieve better academic outcomes. PMID:19839073

  2. Honeycomb lattice with multiorbital structure: Topological and quantum anomalous Hall insulators with large gaps

    NASA Astrophysics Data System (ADS)

    Zhang, Gu-Feng; Li, Yi; Wu, Congjun

    2014-08-01

    We construct a minimal four-band model for the two-dimensional (2D) topological insulators and quantum anomalous Hall insulators based on the px- and py-orbital bands in the honeycomb lattice. The multiorbital structure allows the atomic spin-orbit coupling which lifts the degeneracy between two sets of on-site Kramers doublets jz=±3/2 and jz=±1/2. Because of the orbital angular momentum structure of Bloch-wave states at Γ and K(K') points, topological gaps are equal to the atomic spin-orbit coupling strengths, which are much larger than those based on the mechanism of the s-p band inversion. In the weak and intermediate regime of spin-orbit coupling strength, topological gaps are the global gap. The energy spectra and eigen wave functions are solved analytically based on Clifford algebra. The competition among spin-orbit coupling λ, sublattice asymmetry m, and the Néel exchange field n results in band crossings at Γ and K(K ') points, which leads to various topological band structure transitions. The quantum anomalous Hall state is reached under the condition that three gap parameters λ, m, and n satisfy the triangle inequality. Flat bands also naturally arise which allow a local construction of eigenstates. The above mechanism is related to several classes of solid state semiconducting materials.

  3. Lattice vibrations and structural instability in caesium near the cubic-to-tetragonal transition

    NASA Astrophysics Data System (ADS)

    Kong, Y.; Jepsen, O.

    2000-10-01

    Under pressure, caesium undergoes a transition from a high-pressure fcc (face-centred cubic) phase (Cs-II) to a collapsed fcc phase (Cs-III) near 4.2 GPa. At 4.4 GPa there follows a transition to the tetragonal Cs-IV phase. In order to investigate the lattice vibrations in the fcc phase and seek a possible dynamical instability of the lattice, the phonon spectra of fcc Cs at volumes near the III-to-IV transition are calculated using Savrasov's density functional linear-response LMTO (linear muffin-tin orbital) method. Compared with quasiharmonic model calculations including non-central interatomic forces up to second neighbours, at the volume V/V0 = 0.44 (V0 is the experimental volume of bcc Cs (bcc≡body-centred cubic) with a0 = 6.048 Å), the linear-response calculations show soft intermediate-wavelength T[1ξξ0] phonons. Similar softening is also observed for short-wavelength L[ξξξ] and L[00ξ] phonons and intermediate-wavelength L[ξξξ] phonons. The Born-von Kármán analysis of the dispersion curves indicates that the interplanar force constants exhibit oscillating behaviours against plane spacing n and the large softening of intermediate-wavelength T[1ξξ0] phonons results from a negative (110) interplanar force constant Φn = 2. The calculated frequencies for high-symmetry K and W and longitudinal X and L phonons decrease with volume compression. In particular, the frequencies of the T[1ξξ0] phonons with ξ around 1/3 become imaginary and the fcc structure becomes dynamically unstable for volumes below 0.41V0. It is suggested that superstructures corresponding to the q&\

  4. Surface effects on the structure of block copolymer and homopolymer thin films

    NASA Astrophysics Data System (ADS)

    Sohn, Karen E.

    One strategy for producing effective fouling release surfaces for ship hulls is to use a bilayer system with a thermoplastic elastomer with a tunable modulus as the bottom layer and a surface active block copolymer (SABC) to control the surface chemistry. SABC's with semifluorinated liquid crystal side chains are used to minimize surface adhesion by fouling agents. Near edge X-ray absorption fine structure (NEXAFS) spectroscopy is used to characterize the structure of the liquid side crystal side chains. A method for depth profiling using NEXAFS spectroscopy where the post-edge intensities are fit and used to measure the thickness of the perfluoroalkyl surface layer. The Auger electron escape depth was determined to be 1.61nm, and the thickness of the perfluoroalkyl surface layer of a polystyrene homopolymer functionalized with perfluorinated alkyl chains is 0.42nm. A possible thermoplastic elastomer for the underlayer is poly(styrene-b-ethylener-butylene-b-styrene) (SEBS). The modulus can be adjusted by varying the composition of the block copolymer. The SEBS studied here has a bulk order-order transition (OOT) that transforms the morphology from hexagonally packed cylinders to body centered cubic (BCC) spheres as the temperature is increased. The thin film behavior is studied with atomic force microscopy (AFM) and grazing incidence small angle X-ray scattering (GISAXS). In thin films annealed both above and below the OOT, the morphology is always spherical. When the film contains less than 4 layers of spheres, they are packed on a hexagonal lattice. The packing transition from hexagonal packing to face centered orthorhombic packing occurs when there are 4 layers of spheres. The morphology is always spherical over the thickness range studied here because of the free energy penalty due to looping of the midblock, which is required for the surface to be covered by the lower surface energy PEB. The percentage of midblock chains that must loop is lower for spheres

  5. A comparison of VRML and animation of rotation for teaching 3-dimensional crystal lattice structures

    NASA Astrophysics Data System (ADS)

    Sauls, Barbara Lynn

    Chemistry students often have difficulty visualizing abstract concepts of molecules and atoms, which may lead to misconceptions. The three-dimensionality of these structures presents a challenge to educators. Typical methods of teaching include text with two-dimensional graphics and structural models. Improved methods to allow visualization of 3D structures may improve learning of these concepts. This research compared the use of Virtual Reality Modeling Language (VRML) and animation of rotation for teaching three-dimensional structures. VRML allows full control of objects by altering angle, size, rotation, and provides the ability to zoom into and through objects. Animations may only be stopped, restarted and replayed. A web-based lesson teaching basic concepts of crystals, which requires comprehension of their three-dimensional structure was given to 100 freshmen chemistry students. Students were stratified by gender then randomly to one of two lessons, which were identical except for the multimedia method used to show the lattices and unit cells. One method required exploration of the structures using VRML, the other provided animations of the same structures rotating. The students worked through an examination as the lesson progressed. A Welch t' test was used to compare differences between groups. No significant difference in mean achievement was found between the two methods, between genders, or within gender. There was no significant difference in mean total SAT in the animation and VRML group. Total time on task had no significant difference nor did enjoyment of the lesson. Students, however, spent 14% less time maneuvering VRML structures than viewing the animations of rotation. Neither method proved superior for presenting three-dimensional information. The students spent less time maneuvering the VRML structures with no difference in mean score so the use of VRML may be more efficient. The investigator noted some manipulation difficulties using VRML to

  6. Shape Transitions and Lattice Structuring of Ceramide-Enriched Domains Generated by Sphingomyelinase in Lipid Monolayers

    PubMed Central

    Härtel, Steffen; Fanani, María Laura; Maggio, Bruno

    2005-01-01

    Sphingomyelinases (SMases) hydrolyze the membrane constituent sphingomyelin (SM) to phosphocholine and ceramide (Cer). Growing evidence supports that SMase-induced SM→Cer conversion leads to the formation of lateral Cer-enriched domains which drive structural reorganization in lipid membranes. We previously provided visual evidence in real-time for the formation of Cer-enriched domains in SM monolayers through the action of the neutral Bacillus cereus SMase. In this work, we disclose a succession of discrete morphologic transitions and lateral organization of Cer-enriched domains that underlay the SMase-generated surface topography. We further reveal how these structural parameters couple to the generation of two-dimensional electrostatic fields, based upon the specific orientation of the lipid dipole moments in the Cer-enriched domains. Advanced image processing routines in combination with time-resolved epifluorescence microscopy on Langmuir monolayers revealed: 1), spontaneous nucleation and circular growth of Cer-enriched domains after injection of SMase into the subphase of the SM monolayer; 2), domain-intrinsic discrete transitions from circular to periodically undulating shapes followed by a second transition toward increasingly branched morphologies; 3), lateral superstructure organization into predominantly hexagonal domain lattices; 4), formation of super-superstructures by the hexagonal lattices; and 5), rotationally and laterally coupled domain movement before domain border contact. All patterns proved to be specific for the SMase-driven system since they could not be observed with Cer-enriched domains generated by defined mixtures of SM/Cer in enzyme-free monolayers at the same surface pressure (Π = 10 mN/m). Following the theories of lateral shape transitions, dipolar electrostatic interactions of lipid domains, and direct determinations of the monolayer dipole potential, our data show that SMase induces a domain-specific packing and orientation of

  7. Structural subprovinces of the Central Basin Platform, west Texas: Strike-slip bounded crustal blocks

    SciTech Connect

    Gardiner, W.B. )

    1990-05-01

    The Central Basin platform (CBP) of west Texas is composed of six structural blocks, which moved independently during the Ouachita orogeny. As the South American plate collided with North America the Wasson uplift on the northwestern shelf of the Permian basin acted as a buttress against which the CBP was compressed. Shear forces transmitted through the crust resulted in buckling, uplifting, and faulting of the greater CBP. Although the platform is dominated by vertical movement, it did not however, uplift as a single tectonic unit. Rather, it splintered into six megablocks, which moved simultaneously along oblique-slip fault systems. A tectonic model for formation of the CBP is useful for predicting the orientation and spacing of fault systems. The three structurally highest blocks on the CBP, the Eunice high, the Sand Hills high, and the Fort Stockton uplift, show three distinct positive gravity and magnetic anomalies. These county-sized blocks (35 x 80 km) share similar characteristics: (1) they are bounded by strike-slip faults that involve basement uplift; (2) they have maximum structural deformation along their margins where bends in the strike-slip fault system enhance compressions; and (3) their oil is trapped in high-angle fault structures (R-shears ) along the clock boundaries, but toward the center of the blocks, oil tends to accumulate at unconformity and fold traps. Strike-slip fault systems in west Texas are subtle, with only about 3-7 km of offset and commonly may be overlooked. However, detailed regional mapping indicates that these individual fault segments are parts of through-going systems, which are distributed in logical patterns based upon models for strike-slip tectonics.

  8. Choice of optimal properties of molding compounds for extrusion of block supports and catalysts with the honeycomb structure

    SciTech Connect

    Prokof`ev, V.Yu.; Il`in, A.P.; Shirokov, Yu.G.; Yurchenko, E.N.

    1995-09-20

    Properties of compounds for molding of block supports and catalysts with the honeycomb structure have been studied. The examples studied include ultraporcelain, alumina, titanium dioxide, clays, and graphite. The molding properties of these compounds are characterized by such parameters as the relationship between deformations, relaxation time, power for destruction of the coagulation structure, and flow index. For molding of blocks with the honeycomb structure compounds with enhanced plastic properties and a stable coagulation structure are suggested.

  9. Lattice instability and competing spin structures in the double perovskite insulator Sr2FeOsO6.

    PubMed

    Paul, Avijit Kumar; Reehuis, Manfred; Ksenofontov, Vadim; Yan, Binghai; Hoser, Andreas; Többens, Daniel M; Abdala, Paula M; Adler, Peter; Jansen, Martin; Felser, Claudia

    2013-10-18

    The semiconductor Sr2FeOsO6, depending on temperature, adopts two types of spin structures that differ in the spin sequence of ferrimagnetic iron-osmium layers along the tetragonal c axis. Neutron powder diffraction experiments, 57Fe Mössbauer spectra, and density functional theory calculations suggest that this behavior arises because a lattice instability resulting in alternating iron-osmium distances fine-tunes the balance of competing exchange interactions. Thus, Sr2FeOsO6 is an example of a double perovskite, in which the electronic phases are controlled by the interplay of spin, orbital, and lattice degrees of freedom. PMID:24182298

  10. Utilization of the Building-Block Approach in Structural Mechanics Research

    NASA Technical Reports Server (NTRS)

    Rouse, Marshall; Jegley, Dawn C.; McGowan, David M.; Bush, Harold G.; Waters, W. Allen

    2005-01-01

    In the last 20 years NASA has worked in collaboration with industry to develop enabling technologies needed to make aircraft safer and more affordable, extend their lifetime, improve their reliability, better understand their behavior, and reduce their weight. To support these efforts, research programs starting with ideas and culminating in full-scale structural testing were conducted at the NASA Langley Research Center. Each program contained development efforts that (a) started with selecting the material system and manufacturing approach; (b) moved on to experimentation and analysis of small samples to characterize the system and quantify behavior in the presence of defects like damage and imperfections; (c) progressed on to examining larger structures to examine buckling behavior, combined loadings, and built-up structures; and (d) finally moved to complicated subcomponents and full-scale components. Each step along the way was supported by detailed analysis, including tool development, to prove that the behavior of these structures was well-understood and predictable. This approach for developing technology became known as the "building-block" approach. In the Advanced Composites Technology Program and the High Speed Research Program the building-block approach was used to develop a true understanding of the response of the structures involved through experimentation and analysis. The philosophy that if the structural response couldn't be accurately predicted, it wasn't really understood, was critical to the progression of these programs. To this end, analytical techniques including closed-form and finite elements were employed and experimentation used to verify assumptions at each step along the way. This paper presents a discussion of the utilization of the building-block approach described previously in structural mechanics research and development programs at NASA Langley Research Center. Specific examples that illustrate the use of this approach are

  11. Turbulent boundary layer control through spanwise wall oscillation using Kagome lattice structures

    NASA Astrophysics Data System (ADS)

    Bird, James; Santer, Matthew; Morrison, Jonathan

    2015-11-01

    It is well established that a reduction in skin-friction and turbulence intensity can be achieved by applying in-plane spanwise forcing to a surface beneath a turbulent boundary layer. It has also been shown in DNS (M. Quadrio, P. Ricco, & C. Viotti; J. Fluid Mech; 627, 161, 2009), that this phenomenon is significantly enhanced when the forcing takes the form of a streamwise travelling wave of spanwise perturbation. In the present work, this type of forcing is generated by an active surface comprising a compliant structure, based on a Kagome lattice geometry, supporting a membrane skin. The structural design ensures negligible wall normal displacement while facilitating large in-plane velocities. The surface is driven pneumatically, achieving displacements of 3 mm approximately, at frequencies in excess of 70 Hz for a turbulent boundary layer at Reτ ~ 1000 . As the influence of this forcing on boundary layer is highly dependent on the wavenumber and frequency of the travelling wave, a flat surface was designed and optimised to allow these forcing parameters to be varied, without reconfiguration of the experiment. Simultaneous measurements of the fluid and surface motion are presented, and notable skin-friction drag reduction is demonstrated. Airbus support agreement IW202838 is gratefully acknowledged.

  12. Observation of the magnetic flux and three-dimensional structure of skyrmion lattices by electron holography.

    PubMed

    Park, Hyun Soon; Yu, Xiuzhen; Aizawa, Shinji; Tanigaki, Toshiaki; Akashi, Tetsuya; Takahashi, Yoshio; Matsuda, Tsuyoshi; Kanazawa, Naoya; Onose, Yoshinori; Shindo, Daisuke; Tonomura, Akira; Tokura, Yoshinori

    2014-05-01

    Skyrmions are nanoscale spin textures that are viewed as promising candidates as information carriers in future spintronic devices. Skyrmions have been observed using neutron scattering and microscopy techniques. Real-space imaging using electrons is a straightforward way to interpret spin configurations by detecting the phase shifts due to electromagnetic fields. Here, we report the first observation by electron holography of the magnetic flux and the three-dimensional spin configuration of a skyrmion lattice in Fe(0.5)Co(0.5)Si thin samples. The magnetic flux inside and outside a skyrmion was directly visualized and the handedness of the magnetic flux flow was found to be dependent on the direction of the applied magnetic field. The electron phase shifts φ in the helical and skyrmion phases were determined using samples with a stepped thickness t (from 55 nm to 510 nm), revealing a linear relationship (φ = 0.00173 t). The phase measurements were used to estimate the three-dimensional structures of both the helical and skyrmion phases, demonstrating that electron holography is a useful tool for studying complex magnetic structures and for three-dimensional, real-space mapping of magnetic fields. PMID:24727689

  13. A lattice Boltzmann model for substrates with regularly structured surface roughness

    NASA Astrophysics Data System (ADS)

    Yagub, A.; Farhat, H.; Kondaraju, S.; Singh, T.

    2015-11-01

    Superhydrophobic surface characteristics are important in many industrial applications, ranging from the textile to the military. It was observed that surfaces fabricated with nano/micro roughness can manipulate the droplet contact angle, thus providing an opportunity to control the droplet wetting characteristics. The Shan and Chen (SC) lattice Boltzmann model (LBM) is a good numerical tool, which holds strong potentials to qualify for simulating droplets wettability. This is due to its realistic nature of droplet contact angle (CA) prediction on flat smooth surfaces. But SC-LBM was not able to replicate the CA on rough surfaces because it lacks a real representation of the physics at work under these conditions. By using a correction factor to influence the interfacial tension within the asperities, the physical forces acting on the droplet at its contact lines were mimicked. This approach allowed the model to replicate some experimentally confirmed Wenzel and Cassie wetting cases. Regular roughness structures with different spacing were used to validate the study using the classical Wenzel and Cassie equations. The present work highlights the strength and weakness of the SC model and attempts to qualitatively conform it to the fundamental physics, which causes a change in the droplet apparent contact angle, when placed on nano/micro structured surfaces.

  14. Structure of clusters and building blocks in amylopectin from African rice accessions.

    PubMed

    Gayin, Joseph; Abdel-Aal, El-Sayed M; Marcone, Massimo; Manful, John; Bertoft, Eric

    2016-09-01

    Enzymatic hydrolysis in combination with gel-permeation and anion-exchange chromatography techniques were employed to characterise the composition of clusters and building blocks of amylopectin from two African rice (Oryza glaberrima) accessions-IRGC 103759 and TOG 12440. The samples were compared with one Asian rice (Oryza sativa) sample (cv WITA 4) and one O. sativa×O. glaberrima cross (NERICA 4). The average DP of clusters from the African rice accessions (ARAs) was marginally larger (DP=83) than in WITA 4 (DP=81). However, regarding average number of chains, clusters from the ARAs represented both the smallest and largest clusters. Overall, the result suggested that the structure of clusters in TOG 12440 was dense with short chains and high degree of branching, whereas the situation was the opposite in NERICA 4. IRGC 103759 and WITA 4 possessed clusters with intermediate characteristics. The commonest type of building blocks in all samples was group 2 (single branched dextrins) representing 40.3-49.4% of the blocks, while groups 3-6 were found in successively lower numbers. The average number of building blocks in the clusters was significantly larger in NERICA 4 (5.8) and WITA 4 (5.7) than in IRGC 103759 and TOG 12440 (5.1 and 5.3, respectively). PMID:27185123

  15. The phase structure of lattice QCD with two flavors of Wilson quarks and renormalization group improved gluons

    NASA Astrophysics Data System (ADS)

    Farchioni, F.; Jansen, K.; Montvay, I.; Scholz, E.; Scorzato, L.; Shindler, A.; Ukita, N.; Urbach, C.; Wetzorke, I.

    2005-07-01

    The effect of changing the lattice action for the gluon field on the recently observed [F. Farchioni, R. Frezzotti, K. Jansen, I. Montvay, G.C. Rossi, E. Scholz, A. Shindler, N. Ukita, C. Urbach, I. Wetzorke, Eur. Phys. J. C 39, 421 (2005); hep-lat/0406039] first order phase transition near zero quark mass is investigated by replacing the Wilson plaquette action by the DBW2 action. The lattice action for quarks is unchanged: it is in both cases the original Wilson action. It turns out that Wilson fermions with the DBW2 gauge action have a phase structure where the minimal pion mass and the jump of the average plaquette are decreased, when compared to Wilson fermions with Wilson plaquette action at similar values of the lattice spacing. Taking the DBW2 gauge action is advantageous also from the point of view of the computational costs of numerical simulations.

  16. Benchmarking DFT and semiempirical methods on structures and lattice energies for ten ice polymorphs

    NASA Astrophysics Data System (ADS)

    Brandenburg, Jan Gerit; Maas, Tilo; Grimme, Stefan

    2015-03-01

    Water in different phases under various external conditions is very important in bio-chemical systems and for material science at surfaces. Density functional theory methods and approximations thereof have to be tested system specifically to benchmark their accuracy regarding computed structures and interaction energies. In this study, we present and test a set of ten ice polymorphs in comparison to experimental data with mass densities ranging from 0.9 to 1.5 g/cm3 and including explicit corrections for zero-point vibrational and thermal effects. London dispersion inclusive density functionals at the generalized gradient approximation (GGA), meta-GGA, and hybrid level as well as alternative low-cost molecular orbital methods are considered. The widely used functional of Perdew, Burke and Ernzerhof (PBE) systematically overbinds and overall provides inconsistent results. All other tested methods yield reasonable to very good accuracy. BLYP-D3atm gives excellent results with mean absolute errors for the lattice energy below 1 kcal/mol (7% relative deviation). The corresponding optimized structures are very accurate with mean absolute relative deviations (MARDs) from the reference unit cell volume below 1%. The impact of Axilrod-Teller-Muto (atm) type three-body dispersion and of non-local Fock exchange is small but on average their inclusion improves the results. While the density functional tight-binding model DFTB3-D3 performs well for low density phases, it does not yield good high density structures. As low-cost alternative for structure related problems, we recommend the recently introduced minimal basis Hartree-Fock method HF-3c with a MARD of about 3%.

  17. Benchmarking DFT and semiempirical methods on structures and lattice energies for ten ice polymorphs.

    PubMed

    Brandenburg, Jan Gerit; Maas, Tilo; Grimme, Stefan

    2015-03-28

    Water in different phases under various external conditions is very important in bio-chemical systems and for material science at surfaces. Density functional theory methods and approximations thereof have to be tested system specifically to benchmark their accuracy regarding computed structures and interaction energies. In this study, we present and test a set of ten ice polymorphs in comparison to experimental data with mass densities ranging from 0.9 to 1.5 g/cm(3) and including explicit corrections for zero-point vibrational and thermal effects. London dispersion inclusive density functionals at the generalized gradient approximation (GGA), meta-GGA, and hybrid level as well as alternative low-cost molecular orbital methods are considered. The widely used functional of Perdew, Burke and Ernzerhof (PBE) systematically overbinds and overall provides inconsistent results. All other tested methods yield reasonable to very good accuracy. BLYP-D3(atm) gives excellent results with mean absolute errors for the lattice energy below 1 kcal/mol (7% relative deviation). The corresponding optimized structures are very accurate with mean absolute relative deviations (MARDs) from the reference unit cell volume below 1%. The impact of Axilrod-Teller-Muto (atm) type three-body dispersion and of non-local Fock exchange is small but on average their inclusion improves the results. While the density functional tight-binding model DFTB3-D3 performs well for low density phases, it does not yield good high density structures. As low-cost alternative for structure related problems, we recommend the recently introduced minimal basis Hartree-Fock method HF-3c with a MARD of about 3%. PMID:25833562

  18. Effect of implementation of a Bragg reflector in the photonic band structure of the Suzuki-phase photonic crystal lattice.

    PubMed

    Martinez, Luis Javier; Alija, Alfonso Rodriguez; Postigo, Pablo Aitor; Galisteo-López, J F; Galli, Matteo; Andreani, Lucio Claudio; Seassal, Christian; Viktorovitch, Pierre

    2008-06-01

    We investigate the change of the photonic band structure of the Suzuki-phase photonic crystal lattice when the horizontal mirror symmetry is broken by an underlying Bragg reflector. The structure consists of an InP photonic crystal slab including four InAsP quantum wells, a SiO(2) bonding layer, and a bottom high index contrast Si/SiO(2) Bragg mirror deposited on a Si wafer. Angle- and polarization-resolved photoluminescence spectroscopy has been used for measuring the photonic band structure and for investigating the coupling to a polarized plane wave in the far field. A drastic change in the k-space photonic dispersion between the structure with and without Bragg reflector is measured. An important enhancement on the photoluminescence emission up to seven times has been obtained for a nearly flat photonic band, which is characteristic of the Suzuki-phase lattice. PMID:18545565

  19. Puchezh-Katunki Impact Crater: Preliminary Data on Recovered Core Block Structure

    NASA Astrophysics Data System (ADS)

    Ivanov, B. A.; Kocharyan, G. G.; Kostuchenko, V. N.; Kirjakov, A. F.; Pevzner, L. A.

    1995-09-01

    Previous investigations of the impact crater formation mechanics show that the late stage--a transient cavity collapse in a gravity field--may be modeled with traditional rock mechanics if one ascribes very specific mechanical properties of rock in the vicinity of a crater: An effective strength of rock needs is around 30 bar [1], an effective angle of internal friction is below 5 degrees [2]. The rock media with such properties may be named as "temporary fluidized" (see the review of hypotheses by [3]). Melosh [4,5] suggests an acoustic (vibration) nature of this fluidization. This model now seems to be the best approach to the problem. The specific of rock deformation is that the rock media deforms not as a plastic metal-like continuum, but as a system of discrete rock blocks. This approach allows to take into account an important phenomenon of localization of deformations at block boundaries. One of the main questions for modeling is the structure of a rock media under the crater. Is it a "rubble pile" or a solid uplifted "plug" of basement rocks? New data came from the study of the deep (5 km) drill hole in the center of a 40-km terrestrial crater in Russia [6]. The recovery core was investigated to estimate the size range of rock blocks constructed the central uplift. The set of petrographical and petrochemical evidences was used to recognize possible "blocks," fragments of rock that were shocked and moved with a crater-forming flow with minor internal relative displacement. This set includes gneiss foliation angle, the level of shock and postshock thermal metamorphism, and the level of mechanical damage. The preliminary analysis of the recovered core from the borehole at the central mound reveals the blocky structure of subsurface uplifted basement rocks. At depths from 1.8 to 3 km possible block sizes vary from 50 to 200 m with an average size about 100 m .Below 3 km we see larger blocks of 200 to 400 m. Below 4.2 km up to the final depth of 5.4 km the drill

  20. Formation of 2D nanoparticles with block structure in simultaneous electric explosion of conductors

    SciTech Connect

    Kryzhevich, Dmitrij S. E-mail: kost@ispms.ru; Zolnikov, Konstantin P. E-mail: kost@ispms.ru; Abdrashitov, Andrei V.; Lerner, Marat I.; Psakhie, Sergey G.

    2014-11-14

    A molecular dynamics simulation of nanoparticle formation in simultaneous electric explosion of conductors is performed. Interatomic interaction is described using potentials calculated in the framework of the embedded atom method. High-rate heating results in failure of the conductors with the formation of nanoparticles. The influence of the heating rate, temperature distribution over the specimen cross-section and the distance between simultaneously exploded conductors on the structure of formed nanoparticles is studied. The calculation results show that the electric explosion of conductors allows the formation of nanoparticles with block structure.

  1. Computational strategies for the automated design of RNA nanoscale structures from building blocks using NanoTiler☆

    PubMed Central

    Bindewald, Eckart; Grunewald, Calvin; Boyle, Brett; O’Connor, Mary; Shapiro, Bruce A.

    2013-01-01

    One approach to designing RNA nanoscale structures is to use known RNA structural motifs such as junctions, kissing loops or bulges and to construct a molecular model by connecting these building blocks with helical struts. We previously developed an algorithm for detecting internal loops, junctions and kissing loops in RNA structures. Here we present algorithms for automating or assisting many of the steps that are involved in creating RNA structures from building blocks: (1) assembling building blocks into nanostructures using either a combinatorial search or constraint satisfaction; (2) optimizing RNA 3D ring structures to improve ring closure; (3) sequence optimisation; (4) creating a unique non-degenerate RNA topology descriptor. This effectively creates a computational pipeline for generating molecular models of RNA nanostructures and more specifically RNA ring structures with optimized sequences from RNA building blocks. We show several examples of how the algorithms can be utilized to generate RNA tecto-shapes. PMID:18838281

  2. Honeycomb lattice with multiorbital structure: Topological and quantum anomalous Hall insulators with large gaps

    NASA Astrophysics Data System (ADS)

    Zhang, Gu-Feng; Li, Yi; Wu, Congjun

    2015-03-01

    We construct a minimal four-band model for the two-dimensional topological insulators and quantum anomalous Hall insulators based on the px- and py-orbital bands in the honeycomb lattice. The multiorbital structure allows the atomic spin-orbit coupling which lifts the degeneracy between two sets of on-site Kramers doublets jz = +/-3/2 and jz = +/-1/2 . Because of the orbital angular momentum structure of Bloch-wave states at Γ and K (K') points, topological gaps are equal to the atomic spin-orbit coupling strengths, which are much larger than those based on the mechanism of the s - p band inversion.The energy spectra and eigen wave functions are solved analytically based on Clifford algebra. The competition among spin-orbit coupling λ, sublattice asymmetry m, and the Néel exchange field n results in band crossings at Γ and K (K') points, which leads to various topological band structure transitions. The quantum anomalous Hall state is reached under the condition that three gap parameters λ, m, and n satisfy the triangle inequality. Flat bands also naturally arise which allow a local construction of eigenstates. The above mechanism is related to several classes of solid state semiconductor. G.F.Z. and C.W. are supported by the NSF DMR-1410375 and AFOSR FA9550-11-1-0067(YIP). Y.L. thanks the Inamori Fellowship and the support at the Princeton Center for Theoretical Science. C.W. acknowledges financial support from the National Natural Science.

  3. LeuT-Desipramine Structure Reveals How Antidepressants Block Neurotransmitter Reuptake

    SciTech Connect

    Zhou,Z.; Zhen, J.; Karpowich, N.; Goetz, R.; Law, C.; Reith, M.; Wang, D.

    2007-01-01

    Tricyclic antidepressants exert their pharmacological effect -- inhibiting the reuptake of serotonin, norepinephrine, and dopamine -- by directly blocking neurotransmitter transporters (SERT, NET, and DAT, respectively) in the presynaptic membrane. The drug-binding site and the mechanism of this inhibition are poorly understood. We determined the crystal structure at 2.9 angstroms of the bacterial leucine transporter (LeuT), a homolog of SERT, NET, and DAT, in complex with leucine and the antidepressant desipramine. Desipramine binds at the inner end of the extracellular cavity of the transporter and is held in place by a hairpin loop and by a salt bridge. This binding site is separated from the leucine-binding site by the extracellular gate of the transporter. By directly locking the gate, desipramine prevents conformational changes and blocks substrate transport. Mutagenesis experiments on human SERT and DAT indicate that both the desipramine-binding site and its inhibition mechanism are probably conserved in the human neurotransmitter transporters.

  4. Numerical simulation of the fatigue behavior of additive manufactured titanium porous lattice structures.

    PubMed

    Zargarian, A; Esfahanian, M; Kadkhodapour, J; Ziaei-Rad, S

    2016-03-01

    In this paper, the effects of cell geometry and relative density on the high-cycle fatigue behavior of Titanium scaffolds produced by selective laser melting and electron beam melting techniques were numerically investigated by finite element analysis. The regular titanium lattice samples with three different unit cell geometries, namely, diamond, rhombic dodecahedron and truncated cuboctahedron, and the relative density range of 0.1-0.3 were analyzed under uniaxial cyclic compressive loading. A failure event based algorithm was employed to simulate fatigue failure in the cellular material. Stress-life approach was used to model fatigue failure of both bulk (struts) and cellular material. The predicted fatigue life and the damage pattern of all three structures were found to be in good agreement with the experimental fatigue investigations published in the literature. The results also showed that the relationship between fatigue strength and cycles to failure obeyed the power law. The coefficient of power function was shown to depend on relative density, geometry and fatigue properties of the bulk material while the exponent was only dependent on the fatigue behavior of the bulk material. The results also indicated the failure surface at an angle of 45° to the loading direction. PMID:26706539

  5. Dynamic and Structural Studies of Metastable Vortex Lattice Domains in MgB2

    NASA Astrophysics Data System (ADS)

    de Waard, E. R.; Kuhn, S. J.; Rastovski, C.; Eskildsen, M. R.; Leishman, A.; Dewhurst, C. D.; Debeer-Schmitt, L.; Littrell, K.; Karpinski, J.; Zhigadlo, N. D.

    Small-angle neutron scattering (SANS) studies of the vortex lattice (VL) in the type-II superconductor MgB2 have revealed an unprecedented degree of metastability that is demonstrably not due to vortex pinning, [C. Rastovski et al . , Phys. Rev. Lett. 111, 107002 (2013)]. The VL can be driven to the GS through successive application of an AC magnetic field. Here we report on detailed studies of the transition kinetics and structure of the VL domains. Stroboscopic studies of the transition revealed a stretched exponential decrease of the metastable volume fraction as a function of the number of applied AC cycles, with subtle differences depending on whether the AC field is oriented parallel or perpendicular to the DC field used to create the VL. We speculate the slower transition kinetics for the transverse AC field may be due to vortex cutting. Spatial studies include scanning SANS measurements showing the VL domain distribution within the MgB2 single crystal as well as measurements of VL correlation lengths. This work is supported by the U.S. Department of Energy, Office of Basic Energy Sciences under Award DE-FG02-10ER46783.

  6. Directional luminescence control of InGaN/GaN heterostructures using quantum structure lattice arrays

    SciTech Connect

    Wang, Y. L.; Chen, K. Y.; Yang, W. C.; Chiu, S. Y.; Cheng, K. Y.; Huang, H. H.; Hung, Y. C.

    2015-03-16

    The spontaneous surface luminescence properties of InGaN/GaN quantum structure lattice (QSL) are reported. The QSL consists of a two-dimensional array of InGaN/GaN quantum boxes (QBs) arranged in a rectangular pattern of 200 nm periodicity. The measured angular dependent photoluminescence (PL) spectra show a strong dependence on the in-plane Bragg diffractions between QBs. The maximum PL intensity of the InGaN/GaN QSL array that fulfill the Bragg condition points in the normal direction of the sample surface with a narrow radiation angle of ∼ ±12°. In addition, a small side lobe is also shown at ±40°. For the QSL sample that does not fulfill the Bragg diffraction condition, the radiation pattern shows a conventional cosine distribution. The finite-difference time-domain numerical analysis confirms that the lowest order and higher order Bragg diffractions between QBs determine the main and the small side lobe of the radiation pattern measured in QSLs, respectively.

  7. Magnetic structure of Yb2Pt2Pb: Ising moments on the Shastry-Sutherland lattice

    DOE PAGESBeta

    Miiller, W.; Zaliznyak, I.; Wu, L. S.; Kim, M. S.; Orvis, T.; Simonson, J. W.; Gamza, M.; McNally, D. M.; Nelson, C. S.; Ehlers, G.; et al

    2016-03-22

    Neutron diffraction measurements were carried out on single crystals and powders of Yb2Pt2Pb, where Yb moments form two interpenetrating planar sublattices of orthogonal dimers, a geometry known as Shastry-Sutherland lattice, and are stacked along the c axis in a ladder geometry. Yb2Pt2Pb orders antiferromagnetically at TN=2.07K, and the magnetic structure determined from these measurements features the interleaving of two orthogonal sublattices into a 5×5×1 magnetic supercell that is based on stripes with moments perpendicular to the dimer bonds, which are along (110) and (–110). Magnetic fields applied along (110) or (–110) suppress the antiferromagnetic peaks from an individual sublattice, butmore » leave the orthogonal sublattice unaffected, evidence for the Ising character of the Yb moments in Yb2Pt2Pb that is supported by point charge calculations. Furthermore, specific heat, magnetic susceptibility, and electrical resistivity measurements concur with neutron elastic scattering results that the longitudinal critical fluctuations are gapped with ΔE≃0.07meV.« less

  8. Local lattice distortions vs. structural phase transition in NdFeAsO1-xFx

    NASA Astrophysics Data System (ADS)

    Calamiotou, M.; Lampakis, D.; Zhigadlo, N. D.; Katrych, S.; Karpinski, J.; Fitch, A.; Tsiaklagkanos, P.; Liarokapis, E.

    2016-08-01

    The lattice properties at low temperatures of two samples of NdFeAsO1-xFx (x = 0.05 and 0.25) have been examined in order to investigate possible structural phase transition that may occur in the optimally doped superconducting sample with respect to the non-superconducting low-F concentration compound. In order to detect small modifications in the ion displacements with temperature micro-Raman and high resolution synchrotron powder diffraction measurements were carried out. No increase of the width of the (2 2 0) or (3 2 2) tetragonal diffraction peaks and microstrains could be found in the superconducting sample from synchrotron XRD measurements. On the other hand, the atomic displacement parameters deviate from the expected behavior, in agreement with modifications in the phonon width, as obtained by Raman scattering. These deviations occur around 150 K for both F dopings, with distinct differences among the two compounds, i.e., they decrease at low doping and increase for the superconducting sample. The data do not support a hidden phase transition to an orthorhombic phase in the superconducting compound, but point to an isostructural lattice deformation. Based on the absence of magnetic effects in this temperature range for the superconducting sample, we attribute the observed lattice anomalies to the formation of local lattice distortions that, being screened by the carriers, can only acquire long-range coherence by means of a structural phase transition at low doping levels.

  9. Cooperativity in A-tract structure and bending properties of composite TnAn blocks.

    PubMed

    Haran, T E; Crothers, D M

    1989-04-01

    The existence of intrinsically curved DNA molecules incorporating short runs of adenines is undisputed, but none of the current models can explain the entire experimental data set. Recently, Burkhoff and Tullius [Burkhoff, A. M., & Tullius, T. D. (1988) Nature 331, 455-457] offered an explanation for Hagerman's observations on A4T4N2 vs T4A4N2 polymers [Hagerman, P. J. (1986) Nature 321, 449-450], which showed that A4T4N2 multimers migrate anomalously slowly on polyacrylamide gels and T4A4N2 multimers migrate normally. In A4T4N2 multimers Burkhoff and Tullius observe a hydroxy-radical cutting pattern associated with bent DNA and a B-like cutting pattern in T4A4N2. They attribute this difference in cutting pattern to a clash in the TA step of T4A4N2 and suggest that TA4N5 might already adopt an unbent B-DNA conformation [Tullius T. D., & Burkhoff, A. M. (1988) in Structure and Expression. Vol. 3: DNA Bending and Curvature (Olson, W. K., Sarma, M. H., Sarma, R. H., & Sundaralingam, M., Eds.) pp 77-85, Adenine Press, Guilderland, NY]. We show that the conformation adopted by TnAn blocks is similar to that of AnTn blocks. Two A-tract structures of opposite polarity coexist in both blocks. Moreover, we demonstrate a cooperative buildup of a T-tract structure adjacent to an A-tract structure that cannot be predicted by any of the current models. We conclude that AA steps do not assume the same conformation in long tracts of A's as in isolated AA steps. Therefore, the assumption of nearest-neighbor models, that global curvature is an additive phenomenon of local effects, is invalid. PMID:2742812

  10. Assessing Hydraulic Connections Across Structural Blocks, Pahute Mesa, Nevada—Detecting Distant Drawdowns

    NASA Astrophysics Data System (ADS)

    Garcia, C.; Fenelon, J. M.; Halford, K. J.; Sweetkind, D. S.

    2010-12-01

    Groundwater beneath Pahute Mesa flows through a complexly layered sequence of volcanic-rock aquifers and confining units that have been faulted into distinct structural blocks. Hydraulic properties of the rocks and structures in this aquifer system control radionuclide migration away from areas of underground testing. Detecting drawdowns in observation wells that penetrate a structural block different from the structural block intersected by the pumping well provides irrefutable evidence of a hydraulic connection. However, detecting these pumping-induced changes in water-level records typical of Pahute Mesa can be problematic because environmental noise frequently exceeds the pumping signal. Therefore, inherent noise must be removed from the water-level record systematically before pumping-induced drawdown and subsequent recovery can be quantified and analyzed. Successful applications of this approach on Pahute Mesa are illustrated using water-level records acquired during selected periods of recent drilling, development, testing, and pumping. Continuous monitoring of water level and air pressure changes in two dozen wells reveal moderate and high frequency stresses such as barometric pressure and earth tides along with gradual water-level changes induced by well drilling, development, and testing. At distances of nearly 4 km from pumping stresses, drawdown and recovery responses of less than 0.02 m can be detected using a synthetic water-level analysis. Synthetic water-levels are the summation of barometric, tidal, and pumping responses and water levels from background wells that are fit to measured water levels in remote observation wells. Pumping responses are simulated by superposition of Theis solutions. Differences between synthetic and measured water levels are minimized by adjusting the amplitude and phase of non-pumping components, while the transmissivity and storage coefficient are estimated from the pumping responses.

  11. On the effects of geometry, defects, and material asymmetry on the mechanical response of shape memory alloy cellular lattice structures

    NASA Astrophysics Data System (ADS)

    Karamooz Ravari, M. R.; Nasr Esfahani, S.; Taheri Andani, M.; Kadkhodaei, M.; Ghaei, A.; Karaca, H.; Elahinia, M.

    2016-02-01

    Shape memory alloy (such as NiTi) cellular lattice structures are a new class of advanced materials with many potential applications. The cost of fabrication of these structures however is high. It is therefore necessary to develop modeling methods to predict the functional behavior of these alloys before fabrication. The main aim of the present study is to assess the effects of geometry, microstructural imperfections and material asymmetric response of dense shape memory alloys on the mechanical response of cellular structures. To this end, several cellular and dense NiTi samples are fabricated using a selective laser melting process. Both cellular and dense specimens were tested in compression in order to obtain their stress-strain response. For modeling purposes, a three -dimensional (3D) constitutive model based on microplane theory which is able to describe the material asymmetry was employed. Five finite element models based on unit cell and multi-cell methods were generated to predict the mechanical response of cellular lattices. The results show the considerable effects of the microstructural imperfections on the mechanical response of the cellular lattice structures. The asymmetric material response of the bulk material also affects the mechanical response of the corresponding cellular structure.

  12. [Structural features of ectopic bone-like tissue in porous hydroxyapatite blocks].

    PubMed

    Hattori, Shigetaka

    2008-06-01

    Calcium phosphate ceramics are widely used as bone substitutes because of their favorable biocompatibility and osteoconductivity. Some studies have reported that porous hydroxyapatite (HA), with its special structure, implanted at ectopic (non-bone) sites, exhibits osteoinductive activity. However, few studies have examined the detailed ultrastructure of mineralized tissue formed in biomaterials like HA. Therefore, it is important to examine whether the mineralized tissue exhibits structural characteristics of normal bone tissue. Thus, in this study, we subcutaneously implanted hydroxyapatite blocks (5 x 5 x 7 mm) into the backs of adult dogs, and performed detailed morphological examination of the bone-like tissue formed, which showed a lamellar structure. Immunohistochemical staining revealed that the matrix fibers of the bone-like tissue were mainly composed of type I collagen. The pattern of crystal deposition in matrix fibers and the structure of osteoblast-, osteocyte-, bone-lining-, and osteoclast-like cells were similar to those of normal bone tissue and osteogenic cells, respectively. These results indicate that cellular events observed in normal bone formation and remodeling occur in bone-like tissue as well, and suggest that bone-like tissue in HA blocks is very similar to bone tissue. PMID:18634458

  13. Quantifying Hydraulic Properties and Connections Between Structural Blocks at Pahute Mesa, Nevada National Security Site

    NASA Astrophysics Data System (ADS)

    Jackson, T. R.; Halford, K. J.; Garcia, C. A.

    2014-12-01

    Underground testing of high-yield nuclear devices on eastern Pahute Mesa in the Nevada National Security Site during the period from 1965-92 has introduced radionuclides into the groundwater system. Groundwater flow is complex because Pahute Mesa is underlain by a thick sequence of alternating lava flows and tuffs which have been faulted into distinct structural blocks. Hydraulic properties of volcanic-rock aquifers, confining units, and fault structures have been quantified across a 50 mi² area where radionuclide transport occurs. This large area has been investigated by pumping 60 million gallons of groundwater during 16 large-scale aquifer tests. Water-level changes have been detected in observation wells more than 3 mi from pumped wells and were interpreted simultaneously with multiple groundwater flow models—one model for each well site. Hydraulic properties were distributed with a single hydrogeologic framework model that was sampled by each groundwater-flow model. Hydraulic properties were estimated across structural blocks with offsets of 1,500 ft where pumping signals were measured across fault structures. The resulting large-scale estimates of hydraulic conductivity distributions and regional transmissivity map will improve predictions of radionuclide transport.

  14. New Approach for IIR Adaptive Lattice Filter Structure Using Simultaneous Perturbation Algorithm

    NASA Astrophysics Data System (ADS)

    Martinez, Jorge Ivan Medina; Nakano, Kazushi; Higuchi, Kohji

    Adaptive infinite impulse response (IIR), or recursive, filters are less attractive mainly because of the stability and the difficulties associated with their adaptive algorithms. Therefore, in this paper the adaptive IIR lattice filters are studied in order to devise algorithms that preserve the stability of the corresponding direct-form schemes. We analyze the local properties of stationary points, a transformation achieving this goal is suggested, which gives algorithms that can be efficiently implemented. Application to the Steiglitz-McBride (SM) and Simple Hyperstable Adaptive Recursive Filter (SHARF) algorithms is presented. Also a modified version of Simultaneous Perturbation Stochastic Approximation (SPSA) is presented in order to get the coefficients in a lattice form more efficiently and with a lower computational cost and complexity. The results are compared with previous lattice versions of these algorithms. These previous lattice versions may fail to preserve the stability of stationary points.

  15. New set of symmetries and Lie algebraic structures of the Toda lattice hierarchy

    NASA Astrophysics Data System (ADS)

    Zhu, Xiao-ying; Zhang, Da-jun; Li, Zong-cheng

    2015-02-01

    By introducing the new time-dependence of the spectral parameter λ, we construct two sets of symmetries which are different from the centerless Kac-Moody-Virasoro algebras for the isospectral Toda lattice hierarchy.

  16. First-Principles Study of Lattice Dynamics, Structural Phase Transition, and Thermodynamic Properties of Barium Titanate

    NASA Astrophysics Data System (ADS)

    Zhang, Huai-Yong; Zeng, Zhao-Yi; Zhao, Ying-Qin; Lu, Qing; Cheng, Yan

    2016-08-01

    Lattice dynamics, structural phase transition, and the thermodynamic properties of barium titanate (BaTiO3) are investigated by using first-principles calculations within the density functional theory (DFT). It is found that the GGA-WC exchange-correlation functional can produce better results. The imaginary frequencies that indicate structural instability are observed for the cubic, tetragonal, and orthorhombic phases of BaTiO3 and no imaginary frequencies emerge in the rhombohedral phase. By examining the partial phonon density of states (PDOSs), we find that the main contribution to the imaginary frequencies is the distortions of the perovskite cage (Ti-O). On the basis of the site-symmetry consideration and group theory, we give the comparative phonon symmetry analysis in four phases, which is useful to analyze the role of different atomic displacements in the vibrational modes of different symmetry. The calculated optical phonon frequencies at Γ point for the four phases are in good agreement with other theoretical and experimental data. The pressure-induced phase transition of BaTiO3 among four phases and the thermodynamic properties of BaTiO3 in rhombohedral phase have been investigated within the quasi-harmonic approximation (QHA). The sequence of the pressure-induced phase transition is rhombohedral→orthorhombic→tetragonal→cubic, and the corresponding transition pressure is 5.17, 5.92, 6.65 GPa, respectively. At zero pressure, the thermal expansion coefficient αV, heat capacity CV, Grüneisen parameter γ, and bulk modulus B of the rhombohedral phase BaTiO3 are estimated from 0 K to 200 K.

  17. Flat Band Quastiperiodic Lattices

    NASA Astrophysics Data System (ADS)

    Bodyfelt, Joshua; Flach, Sergej; Danieli, Carlo

    2014-03-01

    Translationally invariant lattices with flat bands (FB) in their band structure possess irreducible compact localized flat band states, which can be understood through local rotation to a Fano structure. We present extension of these quasi-1D FB structures under incommensurate lattices, reporting on the FB effects to the Metal-Insulator Transition.

  18. Haplo-block structure of Southern African village chicken populations inferred using genome-wide SNP data.

    PubMed

    Khanyile, K S; Dzomba, E F; Muchadeyi, F C

    2015-01-01

    This study investigated the haplo-block structure, haplotype sharing, and diversity in extensively raised chicken populations of Southern Africa. Two hundred ninety village chickens from Malawi (N = 30), South Africa (N = 132), and Zimbabwe (N = 128) were included in the study, from which 649, 2104, and 2442 haplo-blocks were observed, respectively. The majority of haplo-blocks were smaller than 25 kb in size and only five blocks were more than 2000 kb in size. The low chromosomal coverage of haplo-blocks observed across the genome suggests that multiple recombination events fragmented the ancestral haplo-blocks into smaller sizes. Haplo-block sharing was observed between populations with 2325 haplo-blocks common between Zimbabwe and Malawi and 2689 between South Africa and Zimbabwe. Haplotype sharing allows transferability of genomic tools between these extensively raised chicken populations of Southern Africa. The unique haplo-blocks could have originated from isolated evolution taking place in specific agro-ecological zones. Quantitative trait loci analysis revealed that genes related to body composition were spanned by these haplo-blocks. Body composition traits are important for village chicken populations, which have to harness poor quality feed obtained from the environment to meet their maintenance and production needs. PMID:26505376

  19. Singular structure of Toda lattices and cohomology of certain compact Lie groups

    NASA Astrophysics Data System (ADS)

    Casian, Luis; Kodama, Yuji

    2007-05-01

    We study the singularities (blow-ups) of the Toda lattice associated with a real split semisimple Lie algebra . It turns out that the total number of blow-up points along trajectories of the Toda lattice is given by the number of points of a Chevalley group related to the maximal compact subgroup K of the group with over the finite field . Here is the Langlands dual of E The blow-ups of the Toda lattice are given by the zero set of the [tau]-functions. For example, the blow-ups of the Toda lattice of A-type are determined by the zeros of the Schur polynomials associated with rectangular Young diagrams. Those Schur polynomials are the [tau]-functions for the nilpotent Toda lattices. Then we conjecture that the number of blow-ups is also given by the number of real roots of those Schur polynomials for a specific variable. We also discuss the case of periodic Toda lattice in connection with the real cohomology of the flag manifold associated to an affine Kac-Moody algebra.

  20. Lattice structure transformation and change in surface hardness of Ni3Nb and Ni3Ta intermetallic compounds induced by energetic ion beam irradiation

    NASA Astrophysics Data System (ADS)

    Kojima, H.; Yoshizaki, H.; Kaneno, Y.; Semboshi, S.; Hori, F.; Saitoh, Y.; Okamoto, Y.; Iwase, A.

    2016-04-01

    Ni3Nb and Ni3Ta intermetallic compounds, which show the complicated lattice structures were irradiated with 16 MeV Au5+ ions at room temperature. The X-ray diffraction measurement revealed that the lattice structure of these intermetallic compounds changed from the ordered structures to the amorphous state by the ion irradiation. The irradiation-induced amorphization caused the increase in Vickers hardness. The result was compared with our previous results for Ni3Al and Ni3V, and was discussed in terms of the intrinsic lattice structures of the samples.

  1. Structure and Dynamics of Cylinder Forming Block Copolymers in Thin Films

    NASA Astrophysics Data System (ADS)

    Tsarkova, Larisa A.

    In this chapter, we present fundamental aspects of the phase behavior and ordering dynamics in thin films of compositionally asymmetric block copoly- mers. Cylinder-forming AB diblock and ABA triblock copolymers are used as model systems. In the introduction we briefly describe the physics which commonly governs block copolymer phase behavior both in bulk and in thin films; then we define characteristic features of thin film behavior with spe- cial emphasis on the parameters that are readily controlled in experiments. Along with the discussion of surface fields and confinement effects in Sect. 2, we focus on the issues that are seldom discussed in the literature such as molecular weight and molecular architecture effects on the phase behavior and on microdomain dynamics (Sect. 2), and the analysis of the characteristic microdomain dimensions (Sect. 3).We present measurements of the character- istic spacings and film thickness with sub-micron resolution and demonstrate confinement induced distortions of microdomain dimensions in thin films rela- tive to the respective parameters in bulk. In Sect. 4 we describe time-resolved details of structural ordering of cylinder microdomains which indicate that the dynamics of defect annihilation in block copolymer thin films is considerably more complex than anticipated so far.

  2. New Poly(dimethylsiloxane)/Poly(perfluorooctylethyl acrylate) Block Copolymers: Structure and Order Across Multiple Length Scales in Thin Films

    SciTech Connect

    E Martinelli; G Galli; S Krishnan; M Paik; C Ober; D Fischer

    2011-12-31

    Three sets of a new class of low surface tension block copolymers were synthesized consisting of a poly(dimethylsiloxane) (PDMS) block and a poly(perfluorooctylethyl acrylate) (AF8) block. The polymers were prepared using a bromo-terminated PDMS macroinitiator, to which was attached an AF8 block grown using atom transfer radical polymerization (ATRP) in such a designed way that the molecular weight and composition of the two polymer blocks were regularly varied. The interplay of both the phase separated microstructure and the mesomorphic character of the fluorinated domains with their effect on surface structure was evaluated using a suite of analytical tools. Surfaces of spin-coated and thermally annealed films were assessed using a combination of X-ray photoelectron spectroscopy (XPS) and near-edge X-ray absorption fine structure (NEXAFS) studies. Both atomic force microscopy (AFM) measurements and grazing incidence small angle X-ray scattering (GISAXS) studies were carried out to evaluate the microstructure of the thin films. Even in block copolymers in which the PDMS block was the majority component, a significant presence of the lower surface energy AF8 block was detected at the film surface. Moreover, the perfluorooctyl helices of the AF8 repeat units were highly oriented at the surface in an ordered, tilted smectic structure, which was compared with those of the bulk powder samples using wide-angle X-ray powder diffraction (WAXD) studies.

  3. Hollow Block Copolymer Nanoparticles through a Spontaneous One-Step Structural Reorganization

    PubMed Central

    Petzetakis, Nikos; Robin, Mathew P.; Patterson, Joseph P.; Kelley, Elizabeth G.; Cotanda, Pepa; Bomans, Paul H. H.; Sommerdijk, Nico A. J. M.; Dove, Andrew P.; Epps, Thomas H.; O'Reilly, Rachel K.

    2013-01-01

    The spontaneous one-step synthesis of hollow nanocages and nanotubes from spherical and cylindrical micelles based on poly(acrylic acid)-b-polylactide (P(AA)-b-P(LA)) block copolymers (BCPs) has been achieved. This structural reorganization, which occurs simply upon drying of the samples, was elucidated by transmission electron microscopy (TEM) and atomic force microscopy (AFM). We show that it was necessary to use stain-free imaging to examine these nanoscale assemblies, as the hollow nature of the particles was obscured by application of a heavy metal stain. Additionally, the internal topology of the P(AA)-b-P(LA) particles could be tuned by manipulating the drying conditions to give solid or compartmentalized structures. Upon re-suspension, these reorganized nanoparticles retain their hollow structure and can be display significantly enhanced loading of a hydrophobic dye compared to the original cylinders. PMID:23391297

  4. Chemically directing d-block heterometallics to nanocrystal surfaces as molecular beacons of surface structure

    SciTech Connect

    Rosen, Evelyn L.; Gilmore, Keith; Sawvel, April M.; Hammack, Aaron T.; Doris, Sean E.; Aloni, Shaul; Altoe, Virginia; Nordlund, Dennis; Weng, Tsu -Chien; Sokaras, Dimosthenis; Cohen, Bruce E.; Urban, Jeffrey J.; Ogletree, D. Frank; Milliron, Delia J.; Prendergast, David; Helms, Brett A.

    2015-07-28

    Our understanding of structure and bonding in nanoscale materials is incomplete without knowledge of their surface structure. Needed are better surveying capabilities responsive not only to different atoms at the surface, but also their respective coordination environments. We report here that d-block organometallics, when placed at nanocrystal surfaces through heterometallic bonds, serve as molecular beacons broadcasting local surface structure in atomic detail. This unique ability stems from their elemental specificity and the sensitivity of their d-orbital level alignment to local coordination environment, which can be assessed spectroscopically. Re-surfacing cadmium and lead chalcogenide nanocrystals with iron- or ruthenium-based molecular beacons is readily accomplished with trimethylsilylated cyclopentadienyl metal carbonyls. For PbSe nanocrystals with iron-based beacons, we show how core-level X-ray spectroscopies and DFT calculations enrich our understanding of both charge and atomic reorganization at the surface when beacons are bound.

  5. Chemically directing d-block heterometallics to nanocrystal surfaces as molecular beacons of surface structure

    DOE PAGESBeta

    Rosen, Evelyn L.; Gilmore, Keith; Sawvel, April M.; Hammack, Aaron T.; Doris, Sean E.; Aloni, Shaul; Altoe, Virginia; Nordlund, Dennis; Weng, Tsu -Chien; Sokaras, Dimosthenis; et al

    2015-07-28

    Our understanding of structure and bonding in nanoscale materials is incomplete without knowledge of their surface structure. Needed are better surveying capabilities responsive not only to different atoms at the surface, but also their respective coordination environments. We report here that d-block organometallics, when placed at nanocrystal surfaces through heterometallic bonds, serve as molecular beacons broadcasting local surface structure in atomic detail. This unique ability stems from their elemental specificity and the sensitivity of their d-orbital level alignment to local coordination environment, which can be assessed spectroscopically. Re-surfacing cadmium and lead chalcogenide nanocrystals with iron- or ruthenium-based molecular beacons ismore » readily accomplished with trimethylsilylated cyclopentadienyl metal carbonyls. For PbSe nanocrystals with iron-based beacons, we show how core-level X-ray spectroscopies and DFT calculations enrich our understanding of both charge and atomic reorganization at the surface when beacons are bound.« less

  6. Development of a block Lanczos algorithm for free vibration analysis of spinning structures

    NASA Technical Reports Server (NTRS)

    Gupta, K. K.; Lawson, C. L.

    1988-01-01

    This paper is concerned with the development of an efficient eigenproblem solution algorithm and an associated computer program for the economical solution of the free vibration problem of complex practical spinning structural systems. Thus, a detailed description of a newly developed block Lanczos procedure is presented in this paper that employs only real numbers in all relevant computations and also fully exploits sparsity of associated matrices. The procedure is capable of computing multiple roots and proves to be most efficient compared to other existing similar techniques.

  7. Crustal block structure by GPS data using neural network in the Northern Tien Shan

    NASA Astrophysics Data System (ADS)

    Kostuk, A.; Carmenate, D.

    2010-05-01

    For over ten years regular GPS measurements have been carried out by Research Station RAS in the Central Asia. The results of these measurements have not only proved the conclusion that the Earth's crust meridional compression equals in total about 17 mm/year from the Tarim massif to the Kazakh shield, but have also allowed estimating deformation behavior in the region. As is known, deformation behavior of continental crust is an actively discussed issue. On the one hand, the Earth's crust is presented as a set of microplates (blocks) and deformation here is a result of shifting along the blocks boundaries, on the other hand, lithospheric deformation is distributed by volume and meets the rheological model of nonlinear viscous fluid. This work represents an attempt to detect the block structure of the surface of the Northern Tien Shan using GPS velocity fields. As a significant difference from analogous works, appears the vector field clustering with the help of neural network used as a classifier by many criteria that allows dividing input space into areas and using of all three components of GPS velocity. In this case, we use such a feature of neural networks as self-organization. Among the mechanisms of self-organization there are two main classes: self-organization based on the Hebb associative rule and the mechanism of neuronal competition based on the generalized Kohonen rule. In this case, we use an approach of self-organizing networks in which we take neuronal competition as an algorithm for their training. As a rule, these are single-layer networks where each neuron is connected to all components of m-dimensional input vector. GPS vectors of the Central Asian velocity field located within the territory of the Northern Tien Shan were used as input patterns. Measurements at GPS sites were fulfilled in 36 hour-long sessions by double-frequency receivers Trimble and Topcon. In so doing, measurement discreteness equaled 30 seconds; the data were processed by

  8. Crystal Structure of the Spin 1/2 Honeycomb-Lattice Antiferromagnet Cu2(pymca)3(ClO4)

    NASA Astrophysics Data System (ADS)

    Honda, Zentaro; Kodama, Takafumi; Kikukawa, Reo; Hagiwara, Masayuki; Kida, Takanori; Sakai, Masamichi; Fukuda, Takeshi; Fujihara, Takashi; Kamata, Norihiko

    2015-03-01

    Using X-ray diffraction techniques, we have studied the crystal structure of a copper polynuclear coordination polymer Cu2(pymca)3(ClO4) (pymca = pyrimidine-2-carboxylate), which is found to crystallize as a trigonal crystal system, space group P31m, with the lattice constants a = 9.5904(18) Å and c = 5.9000(11) Å, at temperature T = 150 K. Each pymca ligand connects to two Cu2+ ions, forming a honeycomb network in the ab plane. The T dependence of the magnetic susceptibility of Cu2(pymca)3(ClO4) shows a broad maximum near T = 26 K, indicating low-dimensional antiferromagnetic interactions. From the crystal structure and magnetic properties, we conclude that Cu2(pymca)3(ClO4) is a good realization of a spin-1/2 honeycomb lattice antiferromagnet.

  9. Towards a lattice-matching solid-state battery: synthesis of a new class of lithium-ion conductors with the spinel structure.

    PubMed

    Rosciano, Fabio; Pescarmona, Paolo P; Houthoofd, Kristof; Persoons, Andre; Bottke, Patrick; Wilkening, Martin

    2013-04-28

    Lithium ion batteries have conquered most of the portable electronics market and are now on the verge of deployment in large scale applications. To be competitive in the automotive and stationary sectors, however, they must be improved in the fields of safety and energy density (W h L(-1)). Solid-state batteries with a ceramic electrolyte offer the necessary advantages to significantly improve the current state-of-the-art technology. The major limit towards realizing a practical solid-state lithium-ion battery lies in the lack of viable ceramic ionic conductors. Only a few candidate materials are available, each carrying a difficult balance between advantages and drawbacks. Here we introduce a new class of possible solid-state lithium-ion conductors with the spinel structure. Such compounds could be coupled with spinel-type electrode materials to obtain a "lattice matching" solid device where low interfacial resistance could be achieved. Powders were prepared by wet chemistry, their structure was studied by means of diffraction techniques and magic angle spinning NMR, and Li(+) self-diffusion was estimated by static NMR line shape measurements. Profound differences in the Li(+) diffusion properties were observed depending on the composition, lithium content and cationic distribution. Local Li(+) hopping in the spinel materials is accompanied by a low activation energy of circa 0.35 eV being comparable with that of, e.g., LLZO-type garnets, which represent the current benchmark in this field. We propose these novel materials as a building block for a lattice-matching all-spinel solid-state battery with low interfacial resistance. PMID:23503337

  10. Temperature-dependent EXAFS study of the local structure and lattice dynamics in cubic Y2O3.

    PubMed

    Jonane, Inga; Lazdins, Karlis; Timoshenko, Janis; Kuzmin, Alexei; Purans, Juris; Vladimirov, Pavel; Gräning, Tim; Hoffmann, Jan

    2016-03-01

    The local structure and lattice dynamics in cubic Y2O3 were studied at the Y K-edge by X-ray absorption spectroscopy in the temperature range from 300 to 1273 K. The temperature dependence of the extended X-ray absorption fine structure was successfully interpreted using classical molecular dynamics and a novel reverse Monte Carlo method, coupled with the evolutionary algorithm. The obtained results allowed the temperature dependence of the yttria atomic structure to be followed up to ∼6 Å and to validate two force-field models. PMID:26917139

  11. A lattice Boltzmann-finite element model for two-dimensional fluid-structure interaction problems involving shallow waters

    NASA Astrophysics Data System (ADS)

    De Rosis, Alessandro

    2014-03-01

    In this paper, a numerical method for the modeling of shallow waters interacting with slender elastic structures is presented. The fluid domain is modeled through the lattice Boltzmann method, while the solid domain is idealized by corotational beam finite elements undergoing large displacements. Structure dynamics is predicted by using the time discontinuous Galerkin method and the fluid-structure interface conditions are handled by the Immersed Boundary method. An explicit coupling strategy to combine the adopted numerical methods is proposed and its effectiveness is tested by computing the error in terms of the energy that is artificially introduced at the fluid-solid interface.

  12. Textured and hierarchically structured calcium phosphate ceramic blocks through hydrothermal treatment.

    PubMed

    Galea, Laetitia; Alexeev, Dmitriy; Bohner, Marc; Doebelin, Nicola; Studart, André R; Aneziris, Christos G; Graule, Thomas

    2015-10-01

    Synthetic calcium phosphate bone graft substitutes are widely recognized for their biocompatibility and resorption characteristics in the treatment of large bone defects. However, due to their inherent brittleness, applications in load-bearing situations always require reinforcement by additional metallic implants. Improved mechanical stability would eliminate the need for non-resorbable metallic implants. In this context a new approach to obtain calcium phosphate scaffolds with improved mechanical stability by texturing the material in specific crystal orientations was evaluated. Texture and reduction of crystal size was achieved by recrystallizing α-TCP blocks into calcium deficient hydroxyapatite (CDHA) under hydrothermal conditions. SEM and XRD analysis revealed the formation of fine CDHA needles (diameter ≈ 0.1-0.5 μm), aligned over several hundreds of micrometers. The obtained microstructures were remarkably similar to the microstructures of the prismatic layer of mollusk shells or enamel, also showing organization at 5 hierarchical structure levels. Brazilian disc tests were used to determine the diametral tensile strength, σdts, and the work-of-fracture, WOF, of the textured materials. Hydrothermal incubation significantly increased σdts and WOF of the ceramic blocks as compared to sintered blocks. These improvements were attributed to the fine and entangled crystal structure obtained after incubation, which reduces the size of strength-determining critical defects and also leads to tortuous crack propagation. Rupture surfaces revealed intergranular tortuous crack paths, which dissipate much more energy than transgranular cracks as observed in the sintered samples. Hence, the refined and textured microstructure achieved through the proposed processing route is an effective way to improve the strength and particularly the toughness of calcium phosphate-based ceramics. PMID:26210176

  13. Small angle x-ray diffraction through living muscle links the lattice structure to macroscopic material properties

    NASA Astrophysics Data System (ADS)

    Tune, Travis; Irving, Tom; Sponberg, Simon

    Muscle is a unique hierarchical material composed of millions of molecular motors arranged on filaments in a regular lattice structure. The macroscopic, material behavior of muscle can be characterized by its workloop, a periodically activated force-length curve. Muscle is capable of operating as a spring, motor, brake, or strut, defined by its workloop. We are interested in the multiscale physics of muscle that drive its ``energetic versatility'' - the ability of muscle to alter its function. Here we introduce a system of two muscles from the cockroach whose workloops are not explained by our current understanding of the determinants of workloop function (the classic force-length, force-velocity, and twitch response). Differences in material behavior may arise from structural differences in the muscle's active lattice. Using the BIOCat beam at the Advanced Photon Source at Argonne NL, we tested for differences in the two muscles' lattice structure. Small-angle x-ray scattering (SAXS) revealed a difference of 4-8

  14. Differential antifungal and calcium channel-blocking activity among structurally related plant defensins.

    PubMed

    Spelbrink, Robert G; Dilmac, Nejmi; Allen, Aron; Smith, Thomas J; Shah, Dilip M; Hockerman, Gregory H

    2004-08-01

    Plant defensins are a family of small Cys-rich antifungal proteins that play important roles in plant defense against invading fungi. Structures of several plant defensins share a Cys-stabilized alpha/beta-motif. Structural determinants in plant defensins that govern their antifungal activity and the mechanisms by which they inhibit fungal growth remain unclear. Alfalfa (Medicago sativa) seed defensin, MsDef1, strongly inhibits the growth of Fusarium graminearum in vitro, and its antifungal activity is markedly reduced in the presence of Ca(2+). By contrast, MtDef2 from Medicago truncatula, which shares 65% amino acid sequence identity with MsDef1, lacks antifungal activity against F. graminearum. Characterization of the in vitro antifungal activity of the chimeras containing portions of the MsDef1 and MtDef2 proteins shows that the major determinants of antifungal activity reside in the carboxy-terminal region (amino acids 31-45) of MsDef1. We further define the active site by demonstrating that the Arg at position 38 of MsDef1 is critical for its antifungal activity. Furthermore, we have found for the first time, to our knowledge, that MsDef1 blocks the mammalian L-type Ca(2+) channel in a manner akin to a virally encoded and structurally unrelated antifungal toxin KP4 from Ustilago maydis, whereas structurally similar MtDef2 and the radish (Raphanus sativus) seed defensin Rs-AFP2 fail to block the L-type Ca(2+) channel. From these results, we speculate that the two unrelated antifungal proteins, KP4 and MsDef1, have evolutionarily converged upon the same molecular target, whereas the two structurally related antifungal plant defensins, MtDef2 and Rs-AFP2, have diverged to attack different targets in fungi. PMID:15299136

  15. X-Ray Structures of the Hexameric Building Block of the HIV Capsid

    SciTech Connect

    Pornillos, Owen; Ganser-Pornillos, Barbie K.; Kelly, Brian N.; Hua, Yuanzi; Whitby, Frank G.; Stout, C. David; Sundquist, Wesley I.; Hill, Christopher P.; Yeager, Mark

    2009-09-11

    The mature capsids of HIV and other retroviruses organize and package the viral genome and its associated enzymes for delivery into host cells. The HIV capsid is a fullerene cone: a variably curved, closed shell composed of approximately 250 hexamers and exactly 12 pentamers of the viral CA protein. We devised methods for isolating soluble, assembly-competent CA hexamers and derived four crystallographically independent models that define the structure of this capsid assembly unit at atomic resolution. A ring of six CA N-terminal domains form an apparently rigid core, surrounded by an outer ring of C-terminal domains. Mobility of the outer ring appears to be an underlying mechanism for generating the variably curved lattice in authentic capsids. Hexamer-stabilizing interfaces are highly hydrated, and this property may be key to the formation of quasi-equivalent interactions within hexamers and pentamers. The structures also clarify the molecular basis for capsid assembly inhibition and should facilitate structure-based drug design strategies.

  16. X-ray Structures of the Hexameric Building Block of the HIV Capsid

    PubMed Central

    Pornillos, Owen; Ganser-Pornillos, Barbie K.; Kelly, Brian N.; Hua, Yuanzi; Whitby, Frank G.; Stout, C. David; Sundquist, Wesley I.; Hill, Christopher P.; Yeager, Mark

    2010-01-01

    SUMMARY The mature capsids of HIV and other retroviruses organize and package the viral genome and its associated enzymes for delivery into host cells. The HIV capsid is a fullerene cone: a variably curved, closed shell composed of approximately 250 hexamers and exactly 12 pentamers of the viral CA protein. We devised methods for isolating soluble, assembly-competent CA hexamers and derived four crystallographically independent models that define the structure of this capsid assembly unit at atomic resolution. A ring of six CA N-terminal domains form an apparently rigid core, surrounded by an outer ring of C-terminal domains. Mobility of the outer ring appears to be an underlying mechanism for generating the variably curved lattice in authentic capsids. Hexamer-stabilizing interfaces are highly hydrated, and this property may be key to forming quasi-equivalent interactions within hexamers and pentamers. The structures also clarify the molecular basis for capsid assembly inhibition, and should facilitate structure-based drug design strategies. PMID:19523676

  17. An object-oriented approach for parallel self adaptive mesh refinement on block structured grids

    NASA Technical Reports Server (NTRS)

    Lemke, Max; Witsch, Kristian; Quinlan, Daniel

    1993-01-01

    Self-adaptive mesh refinement dynamically matches the computational demands of a solver for partial differential equations to the activity in the application's domain. In this paper we present two C++ class libraries, P++ and AMR++, which significantly simplify the development of sophisticated adaptive mesh refinement codes on (massively) parallel distributed memory architectures. The development is based on our previous research in this area. The C++ class libraries provide abstractions to separate the issues of developing parallel adaptive mesh refinement applications into those of parallelism, abstracted by P++, and adaptive mesh refinement, abstracted by AMR++. P++ is a parallel array class library to permit efficient development of architecture independent codes for structured grid applications, and AMR++ provides support for self-adaptive mesh refinement on block-structured grids of rectangular non-overlapping blocks. Using these libraries, the application programmers' work is greatly simplified to primarily specifying the serial single grid application and obtaining the parallel and self-adaptive mesh refinement code with minimal effort. Initial results for simple singular perturbation problems solved by self-adaptive multilevel techniques (FAC, AFAC), being implemented on the basis of prototypes of the P++/AMR++ environment, are presented. Singular perturbation problems frequently arise in large applications, e.g. in the area of computational fluid dynamics. They usually have solutions with layers which require adaptive mesh refinement and fast basic solvers in order to be resolved efficiently.

  18. Expanding the structural diversity of self-assembling dendrons and supramolecular dendrimers via complex building blocks.

    PubMed

    Percec, Virgil; Won, Betty C; Peterca, Mihai; Heiney, Paul A

    2007-09-12

    The design and synthesis of the first examples of AB4 and AB5 dendritic building blocks with complex architecture are reported. Structural and retrostructural analysis of supramolecular dendrimers self-assembled from hybrid dendrons based on different combinations of AB4 and AB5 building blocks with AB2 and AB3 benzyl ether dendrons demonstrated that none of these new hybrid dendrons exhibit the previously encountered conformations of libraries of benzyl ether dendrons. These hybrid dendrons enabled the discovery of some highly unusual tapered and conical dendrons generated by the intramolecular back-folding of their repeat units and of their apex. The new back-folded tapered dendrons have double thickness and self-assemble into pine-tree-like columns exhibiting a long-range 7/2 helical order. The back-folded conical dendrons self-assemble into spherical dendrimers. Non-back-folded truncated conical dendrons were also discovered. They self-assemble into spherical dendrimers with a less densely packed center. The discovery of dendrons displaying a novel crown-like conformation is also reported. Crown-like dendrons self-assemble into long-range 5/1 helical pyramidal columns. The long-range 7/2 and 5/1 helical structures were established by applying, for the first time, the helical diffraction theory to the analysis of X-ray patterns obtained from oriented fibers of supramolecular dendrimers. PMID:17705390

  19. The lattice structure of nanocrystalline Fe-Cu-Si-B alloys

    NASA Astrophysics Data System (ADS)

    Liu, X. D.; Lu, K.; Ding, B. Z.; Hu, Z. Q.; Zhu, J.; Jiang, J.

    1994-02-01

    Nanocrystalline Fe-Cu-Si-B alloys with different grain sizes were synthesized by crystallization of an amorphous alloy. Two nanophases, α-Fe(Se) and Fe 2B, were noticed in all samples. XRD results reveal that the lattice constant of the α-Fe(Si) phase increases; the a-axis is elongated and the c-axis is shortened in the Fe 2B phase upon reducing the grain size. Based on the thermodynamic analysis, the changes in the lattice parameters were attributed to the solution of vacancies in the above two phases. Owing to the lattice distortion of the α-Fe(Si) and Fe 2B phases, the crystallite with small size is found to exhibit a disordered character to some extent, which is manifested by large values of the half linewidth (HLW) and isomer shift (IS) of various Fe configurations in the Mössbauer parameters.

  20. Lamellar structure of block copolymer poly(oxyethylene-oxypropylene-oxyethylene) in xylene/water mixtures

    SciTech Connect

    Wu, G; Ying, Q.; Chu, B. )

    1994-09-26

    Synchrotron small angle X-ray scattering (SAXS) was used to study the supramolecular structure formed by a block copolymer, Pluronic L64 (PEO[sub 13]PPO[sub 30]PEO[sub 13]), in xylene/water mixtures. Lamellar structure was observed at very high polymer concentrations (e.g., C[degree] > 0.53 g/ml). The lamellar spacing was determined by the amount of solubilized water and the copolymer concentration, with the amount of water playing a more important role on the lamellar spacing than the copolymer concentration. The lamellar spacing was almost independent of temperature. However the scattering peak became broader with increasing temperature, implying that the micellar size became smaller. Experimental data could be fitted by the Teubner-Strey model, and the resulting periodicity was in good agreement with the lamellar spacing derived by using the Bragg equation.

  1. Molecular Structures of the Products of a Diphosphonate Ester Building Block with Lewis Bases.

    PubMed

    Li, Yufeng; Jian, Fangfang

    2015-01-01

    By treating a suitable Wittig reagent under acid conditions, the phosphonate ester 1,4-bimethylenebenzene phosphonate ethyl ester (H2[BBPE], 1) was obtained. As a building block, compound 1 has been reacted with the Lewis-base N,N-dimethylpiperazine, ammonia and NaOH yielded compounds 2-4. The crystal structures show that a 1D chain forming a tubular channel is constructed through hydrogen bonds in 1; hydrogen bonds form two 1D chains with left-hand and right-hand helixes and form 3D networks in compound 2; 1D hydrogen-bond chains are further connected together to afford a 3D network architecture in compound 3; the phosphonate is coordinated by two Na atoms which present different coordination environments in compound 4. Additionally, the relationships between the structure and fluorescence of the four compounds in the solid state and in different solvents have also been studied at room temperature. PMID:26262606

  2. Polymer electrolyte membranes from fluorinated polyisoprene-block-sulfonated polystyrene: Structural evolution with hydration and heating

    SciTech Connect

    Sodeye, Akinbode; Huang, Tianzi; Gido, Samuel; Mays, Jimmy

    2011-01-01

    Small-angle neutron scattering (SANS) and ultra-small-angle X-ray scattering (USAXS) have been used to study the structural changes in fluorinated polyisoprene/sulfonated polystyrene (FISS) diblock copolymers as they evolved from the dry state to the water swollen state. A dilation of the nanometer-scale hydrophilic domains has been observed as hydration increased, with greater dilation occurring in the more highly sulfonated samples or upon hydration at higher temperatures. Furthermore, a decrease in the order in these phase separated structures is observed upon swelling. The glass transition temperatures of the fluorinated blocks have been observed to decrease upon hydration of these materials, and at the highest hydration levels, differential scanning calorimetry (DSC) has shown the presence of tightly bound water. A precipitous drop in the mechanical integrity of the 50% sulfonated materials is also observed upon exceeding the glass transition temperature (Tg), as measured by dynamic mechanical analysis (DMA).

  3. Ground State of Magnetic Dipoles on a Two-Dimensional Lattice: Structural Phases in Complex Plasmas

    SciTech Connect

    Feldmann, J. D.; Kalman, G. J.; Hartmann, P.; Rosenberg, M.

    2008-02-29

    We study analytically and by molecular dynamics simulations the ground state configuration of a system of magnetic dipoles fixed on a two-dimensional lattice. We find different phases, in close agreement with previous results. Building on this result and on the minimum energy requirement we determine the equilibrium lattice configuration, the magnetic order (ferromagnetic versus antiferromagnetic), and the magnetic polarization direction of a system of charged mesoscopic particles with magnetic dipole moments, in the domain where the strong electrostatic coupling leads to a crystalline ground state. Orders of magnitudes of the parameters of the system relevant to possible future dusty plasma experiments are discussed.

  4. Crustal Structure across Rivera Plate and Jalisco Block (MEXICO): TsuJal Project

    NASA Astrophysics Data System (ADS)

    Nuñez-Cornu, F. J.; Nunez, D.; Barba, D. C., Sr.; Trejo, E.; Escalona, F.; Danobeitia, J.; Gutierrez Pena, Q. J.

    2015-12-01

    Located on the western margin of Mexico, the collision zone between Rivera, Cocos and North American plates is a complex tectonic collage with high seismic hazards and potential tsunamigenic sources. During the spring of 2014, within the framework of TSUJAL project, Spanish and Mexican scientists investigated this region with the main objective of defining the crustal architecture of this active margin and recognizing potential structural sources that can trigger earthquakes and tsunamis at the convergence between Rivera plate-Jalisco block with the North American Plate. To achieve these goals, a wide-ranging of geophysical data was acquired in this region both offshore and onshore. In this paper, we present the preliminary results obtained from this project about bathymetric, structural geology and wide-angle seismic data of the southern coast of Bahía de Banderas. A crustal P-wave velocity model for the southern coast of Bahía de Banderas was obtained using WAS data recorded by OBS and land seismic stations for more than 150 km across Rivera Plate and Jalisco Block. The thickness of the slab in this area is about 10 km and presents a dip angle about 8º. Continental crustal thickness below Puerto Vallarta is about 20 km, no evidence of continental Moho was found in this study. This model support that due to the convergence of Rivera Plate against Jalisco Block, the region of Bahía de Banderas is under strong crustal stresses that generate structural lineaments and have the same trends offshore and inland. Most of the seismicity reported can be associated to the main structural lineaments. The Banderas Canyon apparently is in an opening process from west to east, which seems to continue through the Rio Pitillal river valley. There is no seismic or morphological evidence to consider that the Banderas Canyon is a continuation of Vallarta Graben.South of María Cleofas Island, the SC marks the limit between RP and JB, possibly being the result of the RP against JB

  5. Atomic and electronic structures of lattice mismatched Cu{sub 2}O/TiO{sub 2} interfaces

    SciTech Connect

    Wang, Shuzhi; Kavaipatti, Balasubramaniam; Ramesh, Ramamoorthy; Kim, Sung-Joo; Pan, Xiaoqing; Ager, Joel W.; Wang, Lin-Wang

    2014-05-26

    Heterojunction interfaces between metal oxides are often highly lattice mismatched. The atomic and electronic structures of such interfaces, however, are not well understood. We have synthesized Cu{sub 2}O/TiO{sub 2} heterojunction thin films with 13% lattice mismatch and studied the interface via experimental methods and large-scale density function theory calculations of supercells containing ∼1300 atoms. We find that an interface of epitaxial quality is formed via a coincidence site lattice of 8 Cu{sub 2}O unit cells matching 9 TiO{sub 2} unit cells. Calculations reveal the existence of a dislocation core of the O sublattices at the interface and a random arrangement of one layer of interfacial Cu atoms. The interfacial electronic structure is found to be mostly determined by the interfacial Cu distribution, rather than by the O dislocation core. The conduction band minimum and valence band maximum states are spatially separated, and there is no strongly localized state near the core.

  6. Structure and Dynamics of Elastomeric Multiblock Terpolymers containing Glassy, Rubbery and Semicrystalline Blocks.

    SciTech Connect

    Zuo, Feng; Alfonzo, C. Guillermo; Bates, F. S.

    2011-01-01

    Multiblock copolymers containing glassy poly-(cyclohexylethylene) (C), rubbery poly(ethylene-alt-propylene) (P), and semicrystalline poly(ethylene) (E) were synthesized by sequential anionic polymerization of styrene, isoprene, and buta-diene followed by catalytic hydrogenation. The resulting CECP-CEC (denoted XPX) and CECP (XP) multiblock copolymers each contain 50 vol % of P and equal amounts of C and E. These materials have been studied by dynamic mechanical spectroscopy (DMS), transmission electron microscopy (TEM), small- an wide-angle X-ray scattering (SAXS and WAXS), di!erential scanning calorimetry (DSC), and tensile deformation to characterize the morphology, phase behavior, and mechanical properties. Microphase separation in these compounds is induced by crystallization of Eand/or chemical incompatibility between the three blocks, leading to a new type of morphology which contains continuous region of P and continuous region ofmicrophase-separated X, resulting inmechanically resilientmaterials.Highmolecular weight block copolymers microphase separate with two di!erent length scales associated with segregation between C and E and X and P. These structural features produce a nonclassical scaling relationship for the C!E domain spacing, d ! N0.31, where N is the degree of polymerization of CEC portion. The role of semicrystalline E domains during uniaxial deformation has been exposed withWAXS experiments, which support a two-stepmechanisminvolving recoverable and nonrecoverable deformation to di!erent extents. Strain hardening is observed in double-anchored XPX, but not in single-anchored XP, at large tensile strains.

  7. Structure and Mechanical Behavior of Elastomeric Multiblock Terpolymers Containing Glassy, Rubbery, and Semicrystalline Blocks

    SciTech Connect

    Zuo, Feng; Alfonzo, C. Guillermo; Bates, Frank S.

    2012-11-14

    Multiblock copolymers containing glassy poly(cyclohexylethylene) (C), rubbery poly(ethylene-alt-propylene) (P), and semicrystalline poly(ethylene) (E) were synthesized by sequential anionic polymerization of styrene, isoprene, and butadiene followed by catalytic hydrogenation. The resulting CECPCEC (denoted XPX) and CECP (XP) multiblock copolymers each contain 50 vol % of P and equal amounts of C and E. These materials have been studied by dynamic mechanical spectroscopy (DMS), transmission electron microscopy (TEM), small- and wide-angle X-ray scattering (SAXS and WAXS), differential scanning calorimetry (DSC), and tensile deformation to characterize the morphology, phase behavior, and mechanical properties. Microphase separation in these compounds is induced by crystallization of E and/or chemical incompatibility between the three blocks, leading to a new type of morphology which contains continuous region of P and continuous region of microphase-separated X, resulting in mechanically resilient materials. High molecular weight block copolymers microphase separate with two different length scales associated with segregation between C and E and X and P. These structural features produce a nonclassical scaling relationship for the C-E domain spacing, d {approx} N{sup 0.31}, where N is the degree of polymerization of CEC portion. The role of semicrystalline E domains during uniaxial deformation has been exposed with WAXS experiments, which support a two-step mechanism involving recoverable and nonrecoverable deformation to different extents. Strain hardening is observed in double-anchored XPX, but not in single-anchored XP, at large tensile strains.

  8. Influencing the structure of block copolymer micelles with small molecule additives

    NASA Astrophysics Data System (ADS)

    Robertson, Megan; Singh, Avantika; Cooksey, Tyler; Kidd, Bryce; Piemonte, Rachele; Wang, Shu; Mai Le, Kim; Madsen, Louis

    Amphiphilic block copolymer micelles in water are under broad exploration for drug delivery applications due to their high loading capacity and targeted drug delivery. We aim to understand the kinetic and thermodynamic processes that underlie the self-assembly of diblock copolymer micelle systems. The present work focuses on diblock copolymers containing poly(ethylene oxide) (a hydrophilic polymer) and polycaprolactone (a hydrophobic polymer), which spontaneously self-assemble into spherical micelles in water. Addition of a common good solvent (a co-solvent) for both of the constituting blocks, such as tetrahydrofuran (THF), reduces the interfacial tension at the core-corona interface. We are currently investigating the effect of this phenomenon on the micelle structural properties, using small-angle scattering and nuclear magnetic resonance. We have characterized the hydrodynamic radius, core radius, corona thickness, aggregation number, degree of swelling of the micelle core with the co-solvent, and unimer (free chain) concentration, as a function of the co-solvent concentration. Fundamental knowledge from these studies will inform design of drug delivery systems by allowing us to tailor micelle properties for optimal cargo loading.

  9. Structure of block copolymer micelles in the presence of co-solvents

    NASA Astrophysics Data System (ADS)

    Robertson, Megan; Wang, Shu; Le, Kim Mai; Piemonte, Rachele; Madsen, Louis

    2015-03-01

    Amphiphilic block copolymer micelles in water are under broad exploration for drug delivery applications due to their high loading capacity and targeted drug delivery. We aim to understand the kinetic and thermodynamic processes that underlie the self-assembly of diblock copolymer micelle systems. The present work focuses on diblock copolymers containing poly(ethylene oxide) (a hydrophilic polymer) and polycaprolactone (a hydrophobic polymer), which spontaneously self-assemble into spherical micelles in water. Addition of a common good solvent (a co-solvent) for both of the constituting blocks, such as tetrahydrofuran (THF), reduces the interfacial tension at the core-corona interface. We are currently investigating the effect of this phenomenon on the micelle structural properties, using scattering experiments and nuclear magnetic resonance. We have characterized the hydrodynamic radius, core radius, corona thickness, aggregation number, degree of swelling of the micelle core with the co-solvent, and unimer (free chain) concentration, as a function of the co-solvent concentration. Fundamental knowledge from these studies will inform design of drug delivery systems by allowing us to tailor micelle properties for optimal cargo loading.

  10. AFM study of excimer laser patterning of block-copolymer: Creation of ordered hierarchical, hybrid, or recessed structures

    NASA Astrophysics Data System (ADS)

    Švanda, Jan; Siegel, Jakub; Švorčík, Vaclav; Lyutakov, Oleksiy

    2016-05-01

    We report fabrication of the varied range of hierarchical structures by combining bottom-up self-assembly of block copolymer poly(styrene-block-vinylpyridine) (PS-b-P4VP) with top-down excimer laser patterning method. Different procedures were tested, where laser treatment was applied before phase separation and after phase separation or phase separation and surface reconstruction. Laser treatment was performed using either polarized laser light with the aim to create periodical pattern on polymer surface or non-polarized light for preferential removing of polystyrene (PS) part from PS-b-P4VP. Additionally, dye was introduced into one part of block copolymer (P4VP) with the aim to modify its response to laser light. Resulting structures were analyzed by XPS, UV-vis and AFM techniques. Application of polarized laser light leads to creation of structures with hierarchical, recessed or hybrid geometries. Non-polarized laser beam allows pronouncing the block copolymer phase separated structure. Tuning the order of steps or individual step conditions enables the efficient reorientation of block-copolymer domain at large scale, fabrication of hierarchical, hybrid or recessed structures. The obtained structures can find potential applications in nanotechnology, photonics, plasmonics, information storage, optical devices, sensors and smart surfaces.

  11. Influences of salt structures on reservoir rocks in block L-2, Dutch continental shelf

    SciTech Connect

    Dronkert, H. ); Remmelts, G. )

    1993-09-01

    In the subsurface of the Netherlands Continental Shelf, thick layers of Zechstein salt have developed into salt domes and ridges that pierce through the overlying formations. To measure the range of lateral influence of the salt in these structures on the sandstone reservoir rocks of the Mesozoic sequence, a cementation model was developed. The target area, Block L-2, was chosen for the presence of salt domes, wells, and reservoir rocks. The L-2 case study has been performed on two Triassic sandstone intervals. The lower, Volpriehausen, sandstone showed halite cementation in one well, located within several 100 m from a salt dome. Four other wells, located more than 1.5 km from a salt structure, did not show any signs of halite cementation. Therefore, the lateral influence of salt domes on the surrounding reservoir rock is, in this case, limited to less than 1.5 km at 3-4 km depth. A slightly shallower Triassic sandstone (Detfurth) shows more frequent halite cementation. This cementation can be attributed to early seepage from overlying Rot salt brines.Triassic Rot salt is present above depletion areas of the Zechstein salt structures, and in such a way the seepage can be seen as an indirect influence of the salt structures.

  12. Structural properties of Potts model partition functions and chromatic polynomials for lattice strips

    NASA Astrophysics Data System (ADS)

    Chang, Shu-Chiuan; Shrock, Robert

    2001-07-01

    The q-state Potts model partition function (equivalent to the Tutte polynomial) for a lattice strip of fixed width Ly and arbitrary length Lx has the form Z(G,q,v)=∑ j=1N Z,G,λ c Z,G,j(λ Z,G,j) L x, where v is a temperature-dependent variable. The special case of the zero-temperature antiferromagnet ( v=-1) is the chromatic polynomial P( G, q). Using coloring and transfer matrix methods, we give general formulas for C X,G=∑ j=1N X,G,λ c X,G,j for X= Z, P on cyclic and Möbius strip graphs of the square and triangular lattice. Combining these with a general expression for the (unique) coefficient cZ, G, j of degree d in q: c (d)=U 2d( q/2) , where Un( x) is the Chebyshev polynomial of the second kind, we determine the number of λZ, G, j's with coefficient c( d) in Z( G, q, v) for these cyclic strips of width Ly to be n Z(L y,d)=(2d+1)(L y+d+1) -1{2L y}/{L y-d } for 0⩽ d⩽ Ly and zero otherwise. For both cyclic and Möbius strips of these lattices, the total number of distinct eigenvalues λZ, G, j is calculated to be N Z,L y,λ = {2L y}/{L y}. Results are also presented for the analogous numbers nP( Ly, d) and NP, Ly, λ for P( G, q). We find that nP( Ly,0)= nP( Ly-1,1)= MLy-1 (Motzkin number), nZ( Ly,0)= CLy (the Catalan number), and give an exact expression for NP, Ly, λ. Our results for NZ, Ly, λ and NP, Ly, λ apply for both the cyclic and Möbius strips of both the square and triangular lattices; we also point out the interesting relations NZ, Ly, λ=2 NDA, tri, Ly and NP, Ly, λ=2 NDA, sq, Ly, where NDA, Λ, n denotes the number of directed lattice animals on the lattice Λ. We find the asymptotic growths NZ, Ly, λ∼ Ly-1/24 Ly and NP, Ly, λ∼ Ly-1/23 Ly as Ly→∞. Some general geometric identities for Potts model partition functions are also presented.

  13. Sparse Long Blocks and the Micro-structure of the Longuest Common Subsequences

    NASA Astrophysics Data System (ADS)

    Amsalu, S.; Houdré, C.; Matzinger, H.

    2014-03-01

    Consider two random strings having the same length and generated by an iid sequence taking its values uniformly in a fixed finite alphabet. Artificially place a long constant block into one of the strings, where a constant block is a contiguous substring consisting only of one type of symbol. The long block replaces a segment of equal size and its length is smaller than the length of the strings, but larger than its square-root. We show that for sufficiently long strings the optimal alignment (OA) corresponding to a longest common subsequence (LCS) treats the inserted block very differently depending on the size of the alphabet. For two-letter alphabets, the long constant block gets mainly aligned with the same symbol from the other string, while for three or more letters the opposite is true and the block gets mainly aligned with gaps. We further provide simulation results on the proportion of gaps in blocks of various lengths. In our simulations, the blocks are "regular blocks" in an iid sequence, and are not artificially inserted. Nonetheless, we observe for these natural blocks a phenomenon similar to the one shown in case of artificially-inserted blocks: with two letters, the long blocks get aligned with a smaller proportion of gaps; for three or more letters, the opposite is true. It thus appears that the microscopic nature of two-letter OAs and three-letter OAs are entirely different from each other.

  14. Comparison of Measured and Block Structured Simulations for the F-16XL Aircraft

    NASA Technical Reports Server (NTRS)

    Boelens, O. J.; Badcock, K. J.; Elmilgui, A.; Abdol-Hamid, K. S.; Massey, S. J.

    2008-01-01

    This article presents a comparison of the predictions of three RANS codes for flight conditions of the F-16XL aircraft which feature vortical flow. The three codes, ENSOLV, PMB and PAB3D, solve on structured multi-block grids. Flight data for comparison was available in the form of surface pressures, skin friction, boundary layer data and photographs of tufts. The three codes provided predictions which were consistent with expectations based on the turbulence modelling used, which was k- , k- with vortex corrections and an Algebraic Stress Model. The agreement with flight data was good, with the exception of the outer wing primary vortex strength. The confidence in the application of the CFD codes to complex fighter configurations increased significantly through this study.

  15. Block structured adaptive mesh and time refinement for hybrid, hyperbolic + N-body systems

    NASA Astrophysics Data System (ADS)

    Miniati, Francesco; Colella, Phillip

    2007-11-01

    We present a new numerical algorithm for the solution of coupled collisional and collisionless systems, based on the block structured adaptive mesh and time refinement strategy (AMR). We describe the issues associated with the discretization of the system equations and the synchronization of the numerical solution on the hierarchy of grid levels. We implement a code based on a higher order, conservative and directionally unsplit Godunov’s method for hydrodynamics; a symmetric, time centered modified symplectic scheme for collisionless component; and a multilevel, multigrid relaxation algorithm for the elliptic equation coupling the two components. Numerical results that illustrate the accuracy of the code and the relative merit of various implemented schemes are also presented.

  16. Correlation between lifetime and blocking temperature distribution in spin-valve structures

    NASA Astrophysics Data System (ADS)

    Nozières, J. P.; Jaren, S.; Zhang, Y. B.; Pentek, K.; Zeltser, A.; Wills, P.; Speriosu, V. S.

    2000-05-01

    The blocking temperature distribution Tb(T) and the failure activation energy (as defined by a 10% drop in the magnetoresistance amplitude in a reverse field equivalent to the self-demagnetizing field of a micron size stripe height device) have been determined in spin-valve sheet films with FeMn, IrMn, PtMn, NiMn, and CrPdMn antiferromagnetic exchange biasing layers. We find a clear correlation between the expected lifetime and the fraction of loose (e.g., unblocked) antiferromagnetic grains, which we believe is due to pinned layer rotation being the main failure mechanism in these systems. For CrPdMn structures, a good agreement is found between the stability of sheet films and of finished sliders. From these data, only NiMn and PtMn appear to be suitable for disk-drive applications.

  17. A novel method for the generation of multi-block computational structured grids from medical imaging of arterial bifurcations.

    PubMed

    Makris, Evangelos; Neofytou, Panagiotis; Tsangaris, Sokrates; Housiadas, Christos

    2012-10-01

    In this study a description of a new approach, for the generation of multi-block structured computational grids on patient-specific bifurcation geometries is presented. The structured grid generation technique is applied to data obtained by medical imaging examination, resulting in a surface conforming, high quality, multi-block structured grid of the branching geometry. As a case study application a patient specific abdominal aorta bifurcation is selected. For the evaluation of the grid produced by the novel method, a grid convergence study and a comparison between the grid produced by the method and unstructured grids produced by commercial meshing software are carried out. PMID:22209311

  18. Structural features important for the biological activity of the potassium channel blocking dendrotoxins.

    PubMed Central

    Hollecker, M.; Marshall, D. L.; Harvey, A. L.

    1993-01-01

    1. Dendrotoxins from mamba snake venoms are small proteins that block neuronal K+ channels. In order to investigate structural features associated with their biological activity, partially folded versions of dendrotoxins I and K from black mamba (Dendroaspis polylepis) were prepared by selectively reducing one or more of their three S-S bonds. 2. The modified toxins were tested for ability to compete with 125I-labelled native toxin I to high affinity binding sites on rat brain synaptosomal membranes and for the ability to increase acetylcholine release in a neuromuscular preparation. 3. Binding affinity increased progressively as the toxins folded to the native conformation and the most biologically active of the modified species were those in which only the disulphide bond between residues 14 and 38 was not formed. These intermediates had native-like conformations as determined by circular dichroism but still had about 5-10 times lower affinity than native toxins. 4. Addition of negatively charged groups to block the free sulthydryls at positions 14 and 38 caused a further, marked loss of activity. 5. The results are consistent with the existence of two important regions in the dendrotoxin molecules. The region containing two of the disulphide bonds (around Cys5-Cys55 and Cys30-Cys51) and much of the secondary structure is essential for the binding affinity of the toxins, while the region around Cys14 and Cys38, equivalent to part of the antiprotease site of the homologous protease inhibitor from bovine pancreas (BPTI), plays an important role in the potency of dendrotoxins. PMID:7694758

  19. Structural features important for the biological activity of the potassium channel blocking dendrotoxins.

    PubMed

    Hollecker, M; Marshall, D L; Harvey, A L

    1993-10-01

    1. Dendrotoxins from mamba snake venoms are small proteins that block neuronal K+ channels. In order to investigate structural features associated with their biological activity, partially folded versions of dendrotoxins I and K from black mamba (Dendroaspis polylepis) were prepared by selectively reducing one or more of their three S-S bonds. 2. The modified toxins were tested for ability to compete with 125I-labelled native toxin I to high affinity binding sites on rat brain synaptosomal membranes and for the ability to increase acetylcholine release in a neuromuscular preparation. 3. Binding affinity increased progressively as the toxins folded to the native conformation and the most biologically active of the modified species were those in which only the disulphide bond between residues 14 and 38 was not formed. These intermediates had native-like conformations as determined by circular dichroism but still had about 5-10 times lower affinity than native toxins. 4. Addition of negatively charged groups to block the free sulthydryls at positions 14 and 38 caused a further, marked loss of activity. 5. The results are consistent with the existence of two important regions in the dendrotoxin molecules. The region containing two of the disulphide bonds (around Cys5-Cys55 and Cys30-Cys51) and much of the secondary structure is essential for the binding affinity of the toxins, while the region around Cys14 and Cys38, equivalent to part of the antiprotease site of the homologous protease inhibitor from bovine pancreas (BPTI), plays an important role in the potency of dendrotoxins. PMID:7694758

  20. Phase structure of the anisotropic antiferromagnetic Heisenberg model on a layered triangular lattice: Spiral state and deconfined spin liquid

    SciTech Connect

    Nakane, Kazuya; Kamijo, Takeshi; Ichinose, Ikuo

    2011-02-01

    In the present paper, we study a spin-1/2 antiferromagnetic (AF) Heisenberg model on layered anisotropic triangular lattice and obtain its phase structure. We use the Schwinger bosons for representing spin operators and also a coherent-state path integral for calculating physical quantities. Finite-temperature properties of the system are investigated by means of the numerical Monte-Carlo simulations. A detailed phase diagram of the system is obtained by calculating internal energy, specific heat, spin correlation functions, etc. There are AF Neel, paramagnetic, and spiral states. Turning on the plaquette term (i.e., the Maxwell term on a lattice) of an emergent U(1) gauge field that flips a pair of parallel spin-singlet bonds, we found that there appears a phase that is regarded as a deconfined spin-liquid state, though 'transition' to this phase from the paramagnetic phase is not of second order but a crossover. In that phase, the emergent gauge boson is a physical gapless excitation coupled with spinons. These results support our previous study on an AF Heisenberg model on a triangular lattice at vanishing temperature.

  1. Process optimization for lattice-selective wet etching of crystalline silicon structures

    NASA Astrophysics Data System (ADS)

    Dixson, Ronald G.; Guthrie, William F.; Allen, Richard A.; Orji, Ndubuisi G.; Cresswell, Michael W.; Murabito, Christine E.

    2016-01-01

    Lattice-selective etching of silicon is used in a number of applications, but it is particularly valuable in those for which the lattice-defined sidewall angle can be beneficial to the functional goals. A relatively small but important niche application is the fabrication of tip characterization standards for critical dimension atomic force microscopes (CD-AFMs). CD-AFMs are commonly used as reference tools for linewidth metrology in semiconductor manufacturing. Accurate linewidth metrology using CD-AFM, however, is critically dependent upon calibration of the tip width. Two national metrology institutes and at least two commercial vendors have explored the development of tip calibration standards using lattice-selective etching of crystalline silicon. The National Institute of Standards and Technology standard of this type is called the single crystal critical dimension reference material. These specimens, which are fabricated using a lattice-plane-selective etch on (110) silicon, exhibit near vertical sidewalls and high uniformity and can be used to calibrate CD-AFM tip width to a standard uncertainty of less than 1 nm. During the different generations of this project, we evaluated variations of the starting material and process conditions. Some of our starting materials required a large etch bias to achieve the desired linewidths. During the optimization experiment described in this paper, we found that for potassium hydroxide etching of the silicon features, it was possible to independently tune the target linewidth and minimize the linewidth nonuniformity. Consequently, this process is particularly well suited for small-batch fabrication of CD-AFM linewidth standards.

  2. Two-Dimensional Pnictogen Honeycomb Lattice: Structure, On-Site Spin-Orbit Coupling and Spin Polarization

    PubMed Central

    Lee, Jason; Tian, Wen-Chuan; Wang, Wei-Liang; Yao, Dao-Xin

    2015-01-01

    Because of its novel physical properties, two-dimensional materials have attracted great attention. From first-principle calculations and vibration frequencies analysis, we predict a new family of two-dimensional materials based on the idea of octet stability: honeycomb lattices of pnictogens (N, P, As, Sb, Bi). The buckled structures of materials come from the sp3 hybridization. These materials have indirect band gap ranging from 0.43 eV to 3.7 eV. From the analysis of projected density of states, we argue that the s and p orbitals together are sufficient to describe the electronic structure under tight-binding model, and the tight-binding parameters are obtained by fitting the band structures to first-principle results. Surprisingly large on-site spin-orbit coupling is found for all the pnictogen lattices except nitrogen. Investigation on the electronic structures of both zigzag and armchair nanoribbons reveals the possible existence of spin-polarized ferromagnetic edge states in some cases, which are rare in one-dimensional systems. These edge states and magnetism may exist under the condition of high vacuum and low temperature. This new family of materials would have promising applications in electronics, optics, sensors, and solar cells. PMID:26122870

  3. Two-Dimensional Pnictogen Honeycomb Lattice: Structure, On-Site Spin-Orbit Coupling and Spin Polarization

    NASA Astrophysics Data System (ADS)

    Lee, Jason; Tian, Wen-Chuan; Wang, Wei-Liang; Yao, Dao-Xin

    2015-06-01

    Because of its novel physical properties, two-dimensional materials have attracted great attention. From first-principle calculations and vibration frequencies analysis, we predict a new family of two-dimensional materials based on the idea of octet stability: honeycomb lattices of pnictogens (N, P, As, Sb, Bi). The buckled structures of materials come from the sp3 hybridization. These materials have indirect band gap ranging from 0.43 eV to 3.7 eV. From the analysis of projected density of states, we argue that the s and p orbitals together are sufficient to describe the electronic structure under tight-binding model, and the tight-binding parameters are obtained by fitting the band structures to first-principle results. Surprisingly large on-site spin-orbit coupling is found for all the pnictogen lattices except nitrogen. Investigation on the electronic structures of both zigzag and armchair nanoribbons reveals the possible existence of spin-polarized ferromagnetic edge states in some cases, which are rare in one-dimensional systems. These edge states and magnetism may exist under the condition of high vacuum and low temperature. This new family of materials would have promising applications in electronics, optics, sensors, and solar cells.

  4. Two-Dimensional Pnictogen Honeycomb Lattice: Structure, On-Site Spin-Orbit Coupling and Spin Polarization.

    PubMed

    Lee, Jason; Tian, Wen-Chuan; Wang, Wei-Liang; Yao, Dao-Xin

    2015-01-01

    Because of its novel physical properties, two-dimensional materials have attracted great attention. From first-principle calculations and vibration frequencies analysis, we predict a new family of two-dimensional materials based on the idea of octet stability: honeycomb lattices of pnictogens (N, P, As, Sb, Bi). The buckled structures of materials come from the sp(3) hybridization. These materials have indirect band gap ranging from 0.43 eV to 3.7 eV. From the analysis of projected density of states, we argue that the s and p orbitals together are sufficient to describe the electronic structure under tight-binding model, and the tight-binding parameters are obtained by fitting the band structures to first-principle results. Surprisingly large on-site spin-orbit coupling is found for all the pnictogen lattices except nitrogen. Investigation on the electronic structures of both zigzag and armchair nanoribbons reveals the possible existence of spin-polarized ferromagnetic edge states in some cases, which are rare in one-dimensional systems. These edge states and magnetism may exist under the condition of high vacuum and low temperature. This new family of materials would have promising applications in electronics, optics, sensors, and solar cells. PMID:26122870

  5. Magnetic structure and resonance properties of a hexagonal lattice of antidots

    NASA Astrophysics Data System (ADS)

    Marchenko, A. I.; Krivoruchko, V. N.

    2012-02-01

    Static and resonance properties of ferromagnetic films with a hexagonal lattice of antidots (pores in the film) were studied. The description of the system is based on micromagnetic modeling and analytical solutions of the Landau-Lifshitz equation. The dependences of ferromagnetic resonance spectra on the in-plane direction of applied magnetic field and on the lattice parameters were investigated. The nature of the dependences of a dynamic system response on the frequency at fixed magnetic fields and on the field at fixed frequency when the field changes were explored. They cause the static magnetic order to change. It was found that the specific peculiarities of the system dynamics remain unchanged for both of these experimental conditions. Namely, for low damping the resonance spectra contain three quasi-homogeneous modes which are due to the resonance of different regions (domains) of the antidot lattice cell. It is shown that the angular field dependences of each mode are characterized by a twofold symmetry, and the related easy axes are mutually rotated by 60 °. As a result, a hexagonal symmetry of the system's static and dynamic magnetic characteristics is realized. The existence in the resonance spectrum of several quasi-homogeneous modes related to different regions of the unit cell could be fundamental for the function of the working elements of magnonics devices.

  6. Influence of lattice orientation on growth and structure of graphene on Cu(001)

    SciTech Connect

    Wofford, Joseph M.; Nie, Shu; Thürmer, Konrad; McCarty, Kevin F.; Dubon, Oscar D.

    2015-03-31

    We have used low-energy electron microscopy (LEEM) and diffraction (LEED) to examine the significance of lattice orientation in graphene growth on Cu(0 0 1). Individual graphene domains undergo anisotropic growth on the Cu surface, and develop into lens shapes with their long axes roughly aligned with Cu <1 0 0> in-plane directions. Furthermore, the long axis of a lens-shaped domain is only rarely oriented along a C <1 1> direction, suggesting that carbon attachment at “zigzag” graphene island edges is unfavorable. A kink-mediated adatom attachment process is consistent with the behavior observed here and reported in the literature. Likewise, the details of the ridged moiré pattern formed by the superposition of the graphene lattice on the (0 0 1) Cu surface also evolve with the graphene lattice orientation, and are predicted well by a simple geometric model. Managing the kink-mediated growth mode of graphene on Cu(0 0 1) will be necessary for the continued improvement of this graphene synthesis technique.

  7. Influence of lattice orientation on growth and structure of graphene on Cu(001)

    DOE PAGESBeta

    Wofford, Joseph M.; Nie, Shu; Thürmer, Konrad; McCarty, Kevin F.; Dubon, Oscar D.

    2015-03-31

    We have used low-energy electron microscopy (LEEM) and diffraction (LEED) to examine the significance of lattice orientation in graphene growth on Cu(0 0 1). Individual graphene domains undergo anisotropic growth on the Cu surface, and develop into lens shapes with their long axes roughly aligned with Cu <1 0 0> in-plane directions. Furthermore, the long axis of a lens-shaped domain is only rarely oriented along a C <1 1> direction, suggesting that carbon attachment at “zigzag” graphene island edges is unfavorable. A kink-mediated adatom attachment process is consistent with the behavior observed here and reported in the literature. Likewise, themore » details of the ridged moiré pattern formed by the superposition of the graphene lattice on the (0 0 1) Cu surface also evolve with the graphene lattice orientation, and are predicted well by a simple geometric model. Managing the kink-mediated growth mode of graphene on Cu(0 0 1) will be necessary for the continued improvement of this graphene synthesis technique.« less

  8. Clues for a Tortonian reconstruction of the Gibraltar Arc: Structural pattern, deformation diachronism and block rotations

    NASA Astrophysics Data System (ADS)

    Crespo-Blanc, Ana; Comas, Menchu; Balanyá, Juan Carlos

    2016-06-01

    We proposed a reconstruction of one of the tightest orogenic arcs on Earth: the Gibraltar Arc System. This reconstruction, which includes onshore and offshore data, is completed for approximately 9 Ma. The clues that lead us to draw it are based on a review in terms of structures and age of the superposed deformational events that took place during Miocene, with special attention to the external zones. This review and new structural data presented in this paper permit us to constrain the timing of vertical axis-rotations evidenced by previously published paleomagnetic data, and to identify homogeneous domains in terms of relationships between timing of deformation events, (re)magnetization and rotations. In particular, remagnetization in the Betics took place after the main shortening which produced the external fold-and-thrust belts (pre-upper Miocene), but was mostly previous to a contractive reorganization that affected the whole area; it should have occurred during lower Tortonian (between 9.9 and 11 Ma). From Tortonian to Present, block-rotations as high as 53° took place. Together with plate convergence, they accommodated a tightening and lengthening of the Gibraltar Arc System and drastically altered its geometry. As the orientation and position of any pre-9 Ma kinematic indicator or structural element is also modified, our reconstruction should be used as starting point for any pre-Tortonian model of the westernmost orogenic segment of the Alpine-Mediterranean system.

  9. Robustness of Pluronic Block Copolymer Nanostructure to Structural Changes in Dispersed Nanoparticles

    NASA Astrophysics Data System (ADS)

    Lafollette, Theresa A.; Walker, Lynn M.

    2009-03-01

    Thermoreversible block copolymers [(PEO)n-(PPO)m-(PEO)n; trade name Pluronic] self assemble into ordered micelle gels. Nanoparticles (3-10nm) are templated in the interstitial spaces of Pluronic micelle gels to form nanocomposite systems. Globular hydrophilic proteins have served as model monodisperse nanoparticles in this work. We have shown that these proteins are templated in the interstitial sites of the cubic packed micelle gels at room temperature. By raising the temperature, the proteins are denatured to study the robustness of the micelle gel to structural changes due to the unfolded protein. Nanoscale structure is determined from small angle neutron scattering (SANS). It was expected that any change in the nanoparticle size would cause a change in the packing of the Pluronic micelle gel. However in SANS experiments, the FCC and BCC Pluronic templates show no nanoscale structural differences between a room temperature sample and a sample that has been heated to denature the protein and then cooled back to room temperature. There is a change in the template at longer length scales as evidenced by a low q upturn in the scattered intensity. The robustness of the micelle gel at different length scales will be discussed.

  10. Smart Hydrogels with Inhomogeneous Structures Assembled Using Nanoclay-Cross-Linked Hydrogel Subunits as Building Blocks.

    PubMed

    Yao, Chen; Liu, Zhuang; Yang, Chao; Wang, Wei; Ju, Xiao-Jie; Xie, Rui; Chu, Liang-Yin

    2016-08-24

    A novel and facile assembly strategy has been successfully developed to construct smart nanocomposite (NC) hydrogels with inhomogeneous structures using nanoclay-cross-linked stimuli-responsive hydrogel subunits as building blocks via rearranged hydrogen bonding between polymers and clay nanosheets. The assembled thermoresponsive poly(N-isopropylacrylamide-co-acrylamide) (poly(NIPAM-co-AM)) hydrogels with various inhomogeneous structures exhibit excellent mechanical properties due to plenty of new hydrogen bonding interactions created at the interface for locking the NC hydrogel subunits, which are strong enough to tolerate external forces such as high levels of elongations and multicycles of swelling/deswelling operations. The proposed approach is featured with flexibility and designability to build assembled hydrogels with diverse architectures for achieving various responsive deformations, which are highly promising for stimuli-responsive manipulation such as actuation, encapsulation, and cargo transportation. Our assembly strategy creates new opportunities for further developing mechanically strong hydrogel systems with complex architectures that composed of diverse internal structures, multistimuli-responsive properties, and controllable shape deformation behaviors in the soft robots and actuators fields. PMID:27490585

  11. Role of structural factors in formation of chiral magnetic soliton lattice in Cr1/3NbS2

    NASA Astrophysics Data System (ADS)

    Volkova, L. M.; Marinin, D. V.

    2014-10-01

    The sign and strength of magnetic interactions not only between nearest neighbors, but also for longer-range neighbors in the Cr1/3NbS2 intercalation compound have been calculated on the basis of structural data. It has been found that left-handed spin helices in Cr1/3NbS2 are formed from strength-dominant at low temperatures antiferromagnetic (AFM) interactions between triangular planes of Cr3+ ions through the plane of just one of two crystallographically equivalent diagonals of side faces of embedded into each other trigonal prisms building up the crystal lattice of magnetic Cr3+ ions. These helices are oriented along the c axis and packed into two-dimensional triangular lattices in planes perpendicular to these helices directions and lay one upon each other with a displacement. The competition of the above AFM helices with weaker inter-helix AFM interactions could promote the emergence of a long-period helical spin structure. One can assume that in this case, the role of Dzyaloshinskii-Moriya interaction consists of final ordering and stabilization of chiral spin helices into a chiral magnetic soliton lattice. The possibility of emergence of solitons in M1/3NbX2 and M1/3TaX2 (M = Cr, V, Ti, Rh, Ni, Co, Fe, and Mn; X = S and Se) intercalate compounds has been examined. Two important factors caused by the crystal structure (predominant chiral magnetic helices and their competition with weaker inter-helix interactions not destructing the system quasi-one-dimensional character) can be used for the crystal chemistry search of solitons.

  12. An integrated runtime and compile-time approach for parallelizing structured and block structured applications

    NASA Technical Reports Server (NTRS)

    Agrawal, Gagan; Sussman, Alan; Saltz, Joel

    1993-01-01

    Scientific and engineering applications often involve structured meshes. These meshes may be nested (for multigrid codes) and/or irregularly coupled (called multiblock or irregularly coupled regular mesh problems). A combined runtime and compile-time approach for parallelizing these applications on distributed memory parallel machines in an efficient and machine-independent fashion was described. A runtime library which can be used to port these applications on distributed memory machines was designed and implemented. The library is currently implemented on several different systems. To further ease the task of application programmers, methods were developed for integrating this runtime library with compilers for HPK-like parallel programming languages. How this runtime library was integrated with the Fortran 90D compiler being developed at Syracuse University is discussed. Experimental results to demonstrate the efficacy of our approach are presented. A multiblock Navier-Stokes solver template and a multigrid code were experimented with. Our experimental results show that our primitives have low runtime communication overheads. Further, the compiler parallelized codes perform within 20 percent of the code parallelized by manually inserting calls to the runtime library.

  13. Structure-directing star-shaped block copolymers: supramolecular vesicles for the delivery of anticancer drugs.

    PubMed

    Yang, Chuan; Liu, Shao Qiong; Venkataraman, Shrinivas; Gao, Shu Jun; Ke, Xiyu; Chia, Xin Tian; Hedrick, James L; Yang, Yi Yan

    2015-06-28

    Amphiphilic polycarbonate/PEG copolymer with a star-like architecture was designed to facilitate a unique supramolecular transformation of micelles to vesicles in aqueous solution for the efficient delivery of anticancer drugs. The star-shaped amphipilic block copolymer was synthesized by initiating the ring-opening polymerization of trimethylene carbonate (TMC) from methyl cholate through a combination of metal-free organo-catalytic living ring-opening polymerization and post-polymerization chain-end derivatization strategies. Subsequently, the self-assembly of the star-like polymer in aqueous solution into nanosized vesicles for anti-cancer drug delivery was studied. DOX was physically encapsulated into vesicles by dialysis and drug loading level was significant (22.5% in weight) for DOX. Importantly, DOX-loaded nanoparticles self-assembled from the star-like copolymer exhibited greater kinetic stability and higher DOX loading capacity than micelles prepared from cholesterol-initiated diblock analogue. The advantageous disparity is believed to be due to the transformation of micelles (diblock copolymer) to vesicles (star-like block copolymer) that possess greater core space for drug loading as well as the ability of such supramolecular structures to encapsulate DOX. DOX-loaded vesicles effectively inhibited the proliferation of 4T1, MDA-MB-231 and BT-474 cells, with IC50 values of 10, 1.5 and 1.0mg/L, respectively. DOX-loaded vesicles injected into 4T1 tumor-bearing mice exhibited enhanced accumulation in tumor tissue due to the enhanced permeation and retention (EPR) effect. Importantly, DOX-loaded vesicles demonstrated greater tumor growth inhibition than free DOX without causing significant body weight loss or cardiotoxicity. The unique ability of the star-like copolymer emanating from the methyl cholate core provided the requisite modification in the block copolymer interfacial curvature to generate vesicles of high loading capacity for DOX with significant

  14. Lattice dynamics and a magnetic-structural phase transition in the nickel orthoborate N i3(BO3) 2

    NASA Astrophysics Data System (ADS)

    Pisarev, R. V.; Prosnikov, M. A.; Davydov, V. Yu.; Smirnov, A. N.; Roginskii, E. M.; Boldyrev, K. N.; Molchanova, A. D.; Popova, M. N.; Smirnov, M. B.; Kazimirov, V. Yu.

    2016-04-01

    Nickel orthoborate N i3(BO3) 2 having a complex orthorhombic structure Pnnm (No. 58, Z =2 ) of the kotoite type is known for quite a long time as an antiferromagnetic material below TN=46 K , but up to now its physical properties including the lattice dynamics have not been explored. Six [Ni O6 ] units of 2 a and 4 f types are linked via rigid [B O3 ] groups and these structural particularities impose restrictions on the lattice dynamics and spin-phonon interactions. We performed the symmetry analysis of the phonon modes at the center of the Brillouin zone. The structural parameters and phonon modes were calculated using the dmol3 program. We report and analyze results of infrared and Raman studies of phonon spectra measured in all required polarizations. Most of the even and odd phonons predicted on the basis of the symmetry analysis and theoretical calculations were reliably identified in the measured spectra. Clear evidence of the spin-phonon interaction was found for some particular phonons below TN. An unexpected emergence of several very narrow and weak phonon lines was observed in the infrared absorption spectra exactly at the magnetic ordering temperature TN. Moreover, anomalous behavior was found for some Raman phonons. The emergence of new phonon modes in the infrared and Raman spectra exactly at TN proves the existence of a magnetostructural phase transition of a new type in N i3(BO3) 2 . A possible nature of this transition is discussed.

  15. Nonlinear rheological behavior associated with structural transitions in block copolymer solutions via nonequilibrium molecular dynamics.

    PubMed

    Rychkov, Igor; Yoshikawa, Kenichi

    2004-02-15

    The nonequilibrium molecular dynamics computer simulation method was used to study microsegregated block copolymer systems in a selective solvent under a shear flow field. Two polymer concentrations were considered, 0.3 and 0.4, corresponding to the body centered cubic spherical and hexagonal cylindrical zero-shear phases, respectively. As the shear rate increased, both systems exhibited two-stage shear thinning, a peak in the scalar pressure, and normal stress differences. Microscopic connections were investigated by calculating the gyration and bond orientation tensors and the interaction energies per particle. At high shear rates, polymer chains elongate and orient along the direction of shear, and this is accompanied by the breaking-up of domains. The structure-rheology relation was discussed with regard to the morphological changes reported in our last study for the same systems. In particular, the structurally relevant critical values of the shear rate were found to delimit different behaviors of the shear rate-dependencies obtained in this work. PMID:15268506

  16. Effective lattice Hamiltonian for monolayer MoS2: Tailoring electronic structure with perpendicular electric and magnetic fields

    NASA Astrophysics Data System (ADS)

    Rostami, Habib; Moghaddam, Ali G.; Asgari, Reza

    2013-08-01

    We propose an effective lattice Hamiltonian for monolayer MoS2 in order to describe the low-energy band structure and investigate the effect of perpendicular electric and magnetic fields on its electronic structure. We derive a tight-binding model based on the hybridization of the d orbitals of molybdenum and p orbitals of sulfur atoms and then introduce a modified two-band continuum model of monolayer MoS2 by exploiting the quasidegenerate partitioning method. Our theory proves that the low-energy excitations of the system are no longer massive Dirac fermions. It reveals a difference between electron and hole masses and provides trigonal warping effects. Furthermore, we predict a valley-degeneracy-breaking effect in the Landau levels. In addition, we also show that applying a gate voltage perpendicular to the monolayer modifies the electronic structure, including the band gap and effective masses.

  17. Phase structure, magnetic monopoles, and vortices in the lattice Abelian Higgs model

    SciTech Connect

    Ranft, J.; Kripfganz, J.; Ranft, G.

    1983-07-15

    We present Monte Carlo calculations of lattice Abelian Higgs models in four dimensions and with charges of the Higgs particles equal to q = 1, 2, and 6. The phase transitions are studied in the plane of the two coupling constants considering separately average plaquette and average link expectation values. The density of topological excitations is studied. In the confinement phase we find finite densities of magnetic-monopole currents, electric currents, and vortex currents. The magnetic-monopole currents vanish exponentially in the Coulomb phase. The density of electric currents and vortex currents is finite in the Coulomb phase and vanishes exponentially in the Higgs phase.

  18. Grid-based lattice summation of electrostatic potentials by assembled rank-structured tensor approximation

    NASA Astrophysics Data System (ADS)

    Khoromskaia, Venera; Khoromskij, Boris N.

    2014-12-01

    Our recent method for low-rank tensor representation of sums of the arbitrarily positioned electrostatic potentials discretized on a 3D Cartesian grid reduces the 3D tensor summation to operations involving only 1D vectors however retaining the linear complexity scaling in the number of potentials. Here, we introduce and study a novel tensor approach for fast and accurate assembled summation of a large number of lattice-allocated potentials represented on 3D N×N×N grid with the computational requirements only weakly dependent on the number of summed potentials. It is based on the assembled low-rank canonical tensor representations of the collected potentials using pointwise sums of shifted canonical vectors representing the single generating function, say the Newton kernel. For a sum of electrostatic potentials over L×L×L lattice embedded in a box the required storage scales linearly in the 1D grid-size, O(N), while the numerical cost is estimated by O(NL). For periodic boundary conditions, the storage demand remains proportional to the 1D grid-size of a unit cell, n=N/L, while the numerical cost reduces to O(N), that outperforms the FFT-based Ewald-type summation algorithms of complexity O(N3logN). The complexity in the grid parameter N can be reduced even to the logarithmic scale O(logN) by using data-sparse representation of canonical N-vectors via the quantics tensor approximation. For justification, we prove an upper bound on the quantics ranks for the canonical vectors in the overall lattice sum. The presented approach is beneficial in applications which require further functional calculus with the lattice potential, say, scalar product with a function, integration or differentiation, which can be performed easily in tensor arithmetics on large 3D grids with 1D cost. Numerical tests illustrate the performance of the tensor summation method and confirm the estimated bounds on the tensor ranks.

  19. Influence of the energy-band structure on ultracold reactive processes in lattices

    NASA Astrophysics Data System (ADS)

    Terrier, H.; Launay, J.-M.; Simoni, A.

    2016-03-01

    We study theoretically ultracold collisions in quasi-one-dimensional optical traps for bosonic and fermionic reactive molecules in the presence of a periodic potential along the trap axis. Elastic, reactive, and umklapp processes due to nonconservation of the center-of-mass motion are investigated for parameters of relevant experimental interest. The model naturally keeps into account the effect of excited energy bands and is particularly suited for being adapted to rigorous close-coupled calculations. Our formalism shows that a correct derivation of the parameters in tight-binding effective models must include the strong momentum dependence of the coupling constant we predict even for deep lattices.

  20. Spatiotemporal structure of Lyapunov vectors in chaotic coupled-map lattices

    NASA Astrophysics Data System (ADS)

    Szendro, Ivan G.; Pazó, Diego; Rodríguez, Miguel A.; López, Juan M.

    2007-08-01

    The spatiotemporal dynamics of Lyapunov vectors (LVs) in spatially extended chaotic systems is studied by means of coupled-map lattices. We determine intrinsic length scales and spatiotemporal correlations of LVs corresponding to the leading unstable directions by translating the problem to the language of scale-invariant growing surfaces. We find that the so-called characteristic LVs exhibit spatial localization, strong clustering around given spatiotemporal loci, and remarkable dynamic scaling properties of the corresponding surfaces. In contrast, the commonly used backward LVs (obtained through Gram-Schmidt orthogonalization) spread all over the system and do not exhibit dynamic scaling due to artifacts in the dynamical correlations by construction.

  1. Three-dimensional, Off-lattice Monte Carlo Kinetics Simulations of Interstellar Grain Chemistry and Ice Structure

    NASA Astrophysics Data System (ADS)

    Garrod, Robin T.

    2013-12-01

    The first off-lattice Monte Carlo kinetics model of interstellar dust grain surface chemistry is presented. The positions of all surface particles are determined explicitly, according to the local potential minima resulting from the pair-wise interactions of contiguous atoms and molecules, rather than by a pre-defined lattice structure. The model is capable of simulating chemical kinetics on any arbitrary dust grain morphology, as determined by the user-defined positions of each individual dust grain atom. A simple method is devised for the determination of the most likely diffusion pathways and their associated energy barriers for surface species. The model is applied to a small, idealized dust grain, adopting various gas densities and using a small chemical network. Hydrogen and oxygen atoms accrete onto the grain to produce H2O, H2, O2, and H2O2. The off-lattice method allows the ice structure to evolve freely; the ice mantle porosity is found to be dependent on the gas density, which controls the accretion rate. A gas density of 2 × 104 cm-3, appropriate for dark interstellar clouds, is found to produce a fairly smooth and non-porous ice mantle. At all densities, H2 molecules formed on the grains collect within the crevices that divide nodules of ice and within micropores (whose extreme inward curvature produces strong local potential minima). The larger pores produced in the high-density models are not typically filled with H2. Direct deposition of water molecules onto the grain indicates that amorphous ices formed in this way may be significantly more porous than interstellar ices that are formed by surface chemistry.

  2. Three-dimensional, off-lattice Monte-Carlo kinetics simulations of interstellar grain chemistry and ice structure

    SciTech Connect

    Garrod, Robin T.

    2013-12-01

    The first off-lattice Monte Carlo kinetics model of interstellar dust grain surface chemistry is presented. The positions of all surface particles are determined explicitly, according to the local potential minima resulting from the pair-wise interactions of contiguous atoms and molecules, rather than by a pre-defined lattice structure. The model is capable of simulating chemical kinetics on any arbitrary dust grain morphology, as determined by the user-defined positions of each individual dust grain atom. A simple method is devised for the determination of the most likely diffusion pathways and their associated energy barriers for surface species. The model is applied to a small, idealized dust grain, adopting various gas densities and using a small chemical network. Hydrogen and oxygen atoms accrete onto the grain to produce H{sub 2}O, H{sub 2}, O{sub 2}, and H{sub 2}O{sub 2}. The off-lattice method allows the ice structure to evolve freely; the ice mantle porosity is found to be dependent on the gas density, which controls the accretion rate. A gas density of 2 × 10{sup 4} cm{sup –3}, appropriate for dark interstellar clouds, is found to produce a fairly smooth and non-porous ice mantle. At all densities, H{sub 2} molecules formed on the grains collect within the crevices that divide nodules of ice and within micropores (whose extreme inward curvature produces strong local potential minima). The larger pores produced in the high-density models are not typically filled with H{sub 2}. Direct deposition of water molecules onto the grain indicates that amorphous ices formed in this way may be significantly more porous than interstellar ices that are formed by surface chemistry.

  3. Lightweight Structures

    NASA Technical Reports Server (NTRS)

    Whittenberger, J. Daniel

    2001-01-01

    Present structural concepts for hot static structures are conventional "sheet & stringer" or truss core construction. More weight-efficient concepts such as honeycomb and lattice block are being investigated, in combination with both conventional superalloys and TiAl. Development efforts for components made from TiAl sheet are centered on lower cost methods for sheet and foil production, plus alloy development for higher temperature capability. A low-cost casting technology recently developed for aluminum and steel lattice blocks has demonstrated the required higher strength and stiffness, with weight efficiency approach- ing honeycombs. The current effort is based on extending the temperature capability by developing lattice block materials made from IN-718 and Mar-M247.

  4. A synthetic strategy to xylose-containing thioglycoside tri- and tetrasaccharide building blocks corresponding to Cryptococcus neoformans capsular polysaccharide structures.

    PubMed

    Guazzelli, Lorenzo; Ulc, Rebecca; Rydner, Lina; Oscarson, Stefan

    2015-06-21

    As part of an ongoing project aimed at developing vaccine candidates against Cryptococcus neoformans the preparation of tri- and tetrasaccharide thioglycoside building blocks, to be used in construction of structurally defined part structures of C. neoformans GXM capsular polysaccharide, was investigated. Using a naphthalenylmethyl (NAP) ether as a temporary protecting group and trichloroacetimidate donors in optimized glycosylations the target building blocks, ethyl 6-O-acetyl-2,4-di-O-benzyl-3-O-(2-naphthalenylmethyl)-α-D-mannopyranosyl-(1→3)-[2,3,4-tri-O-benzyl-β-D-xylopyranosyl-(1→2)]-4,6-di-O-benzyl-1-thio-α-D-mannopyranoside (16) and ethyl 2,3,4-tri-O-benzyl-β-D-xylopyranosyl-(1→2)-4,6-di-O-benzyl-3-O-(2-naphthalenylmethyl)-α-D-mannopyranosyl-(1→3)-[2,3,4-tri-O-benzyl-β-D-xylopyra-nosyl-(1→2)]-6-O-acetyl-4-O-benzyl-1-thio-α-D-mannopyranoside (21), were efficiently prepared. These synthesized thiosaccharide building blocks were then used as donors in high-yielding (~90%) DMTST promoted glycosylations to a spacer-containing acceptor to, after deprotection, afford GXM polysaccharide part structures ready for protein conjugation to give vaccine candidates. Also, the NAP groups in the building blocks were removed to obtain tri- and tetrasaccharide acceptors suitable for further elongation towards larger thiosaccharide building blocks. PMID:25986781

  5. Baryon spin-flavor structure from an analysis of lattice QCD results of the baryon spectrum

    DOE PAGESBeta

    Fernando, I. P.; Goity, J. L.

    2015-02-01

    The excited baryon masses are analyzed in the framework of the 1/Nc expansion using the available physical masses and also the masses obtained in lattice QCD for different quark masses. The baryon states are organized into irreducible representations of SU(6) x O(3), where the [56,lP=0⁺] ground state and excited baryons, and the [56,2+] and [70}},1-] excited states are analyzed. The analyses are carried out to order O(1/Nc) and first order in the quark masses. The issue of state identifications is discussed. Numerous parameter independent mass relations result at those orders, among them the well known Gell-Mann-Okubo and Equal Spacing relations,more » as well as additional relations involving baryons with different spins. It is observed that such relations are satisfied at the expected level of precision. The main conclusion of the analysis is that qualitatively the dominant physical effects are similar for the physical and the lattice QCD baryons.« less

  6. Baryon spin-flavor structure from an analysis of lattice QCD results of the baryon spectrum

    SciTech Connect

    Fernando, I. P.; Goity, J. L.

    2015-02-01

    The excited baryon masses are analyzed in the framework of the 1/Nc expansion using the available physical masses and also the masses obtained in lattice QCD for different quark masses. The baryon states are organized into irreducible representations of SU(6) x O(3), where the [56,lP=0⁺] ground state and excited baryons, and the [56,2+] and [70}},1-] excited states are analyzed. The analyses are carried out to order O(1/Nc) and first order in the quark masses. The issue of state identifications is discussed. Numerous parameter independent mass relations result at those orders, among them the well known Gell-Mann-Okubo and Equal Spacing relations, as well as additional relations involving baryons with different spins. It is observed that such relations are satisfied at the expected level of precision. The main conclusion of the analysis is that qualitatively the dominant physical effects are similar for the physical and the lattice QCD baryons.

  7. The Flavor Structure of the Excited Baryon Spectra from Lattice QCD

    SciTech Connect

    Edwards, Robert G.; Mathur, Nilmani; Richards, David G.; Wallace, Stephen J

    2013-03-01

    Excited state spectra are calculated using lattice QCD for baryons that can be formed from $u$, $d$ and $s$ quarks, namely the $N$, $\\Delta$, $\\Lambda$, $\\Sigma$, $\\Xi$ and $\\Omega$ families of baryons. Baryonic operators are constructed from continuum operators that transform as irreducible representations of SU(3)$_F$ symmetry for flavor, SU(4) symmetry for Dirac spins of quarks and O(3) symmetry for orbital angular momenta. Covariant derivatives are used to realize orbital angular momenta. Using the operators, we calculate matrices of correlation functions in order to extract excited states. The resulting lattice spectra have bands of baryonic states with well-defined total spins up to $J=7/2$. Each state can be assigned a dominant flavor symmetry and the counting of states of each flavor and spin reflects $SU(6) \\times O(3)$ symmetry for the lowest negative-parity and positive-parity bands. States with strong hybrid content are identified through the dominance of chromo-magnetic operators.

  8. Secondary dislocation structures in a Ni-TiN system from the GMS and O-lattice theory

    NASA Astrophysics Data System (ADS)

    Tang, Yiru; Dai, Fuzhi; Gu, Xinfu; Wang, Zhongchang; Zhang, Wenzheng

    2016-03-01

    The preferred state in an interface is the key to evaluating misfit strain, especially for the interphase interfaces in secondary preferred state. The structure of good matching site (GMS) in a GMS clusters offers a guidance for the preferred state, especially for identifying the coincidence site lattice in two dimension for secondary preferred state and the Burgers vectors in a large misfit system. Here, we combine the GMS with O-lattice theory to calculate the secondary dislocation structure in the habit planes of the type II and III TiN precipitates in a Ni-TiN system. We find that under a slight elastic strain, the type III habit plane contains a single set of secondary dislocations, consistent with the experimental observation. The type II habit plane contains three sets of secondary dislocations, two of which can be relaxed to be nearly parallel and another of which may be invisible in diffraction contrast due to its short Burgers vector. The present study provides a reasonable interpretation to the observed interfacial dislocations, and also suggests Burgers vectors for the dislocations that are not determined experimentally.

  9. Lattice dynamical calculations of anisotropic temperature factors of atoms in quartz, and the structure of β-quartz

    NASA Astrophysics Data System (ADS)

    Kihara, Kuniaki

    1993-02-01

    Temperature factors for oxygen and silicon atoms in β-quartz were calculated on a Born-von Karman lattice dynamical model of an ordered structure. The calculated thermal ellipsoids were in excellent agreements with those of the previous structure refinements of the order model, for both magnitudes and orientations of the principal axes. The temperature factors are contributed mainly by the soft optic modes in Γ-M and the lowest-lying acoustic modes along Γ-A, which are also strongly temperature-dependent. The cusp-shaped temperature dependence of mean square displacements, , of oxygen atom, observed previously around the α- β transition, are resulted from the softening of these modes. The temperature-dependent modes in Γ-A were also found to cause diffuse scattering extending along ±c* of the fourth hexagon of the hk0 reciprocal lattice plane. The negative expansion known in β-quartz were interpreted in terms of asymmetrical forces exerting on oxygen atoms in Si-O-Si bending modes. In β-quartz, librational motions of oxygen atoms around Si-Si lines with large amplitudes, whose center is just on the β-position of high symmetry, must be possible under the condition that bending tetrahedral O-Si-O angles is energetically more favourable than compressing or stretching Si-O bonds.

  10. Processing-structure-mechanical Property Relationships of Semicrystalline Polyolefin-based Block Copolymers

    SciTech Connect

    Deplace, F.; Wang, Z; Lynd, N; Hotta, A; Rose, J; Hustad, P; Tian, J; Ohtaki, H; Coates, J; et. al.

    2010-01-01

    The incremental plastic deformation of the crystals of block copolymers made of semicrystalline polypropylene endblocks and amorphous ethylene-r-propylene midblocks occurring during step cycle tensile tests has dramatic effects on the stress-strain curves. This can be understood from the evolution of the morphology and of the microstructure of the crystalline blocks revealed by X-ray scattering experiments.

  11. Lateral variation of crustal structure in the Ordos block and surrounding regions, North China, and its tectonic implications

    NASA Astrophysics Data System (ADS)

    Wang, Chun-Yong; Sandvol, E.; Zhu, L.; Lou, Hai; Yao, Zhixiang; Luo, Xinghua

    2014-02-01

    Crustal thicknesses and Poisson's ratios in the Ordos block and surrounding regions were estimated by the use of the H-k stacking method on teleseismic receiver functions. The data came from 353 temporary and permanent seismic stations in 2006-2011. Results show that the crustal thickness and Poisson's ratio gently vary within the Ordos block, with an average of 41.3 km and 0.265, respectively, consistent with a felsic composition of the crust. Crustal thicknesses predicted on the basis of Airy isostasy are consistent with the estimated thicknesses, implying that the topography is approximately compensated. The reactivated portion of the North China Craton that has undergone Mesozoic-Cenzoic lithospheric thinning is also characterized by the thinning crust, while the Ordos block maintains normal crustal thickness and average crustal velocity. Inferred higher densities in the lower crust and the anti-correlation between Poisson's ratio and crustal thickness in the Ordos block may be the result from underplating of mafic magmas in the Precambrian. Around the Ordos block, the Paleoproterozoic khondalite zone in the northern edge has higher Poisson's ratio and thickened crust, which is consistent with the lower crust being of more mafic composition. The Weihe-Shanxi graben in the southeastern edge has mid-high Poisson's ratio, high heat flow and thinning crust, which is consistent with the known transtensional tectonic setting. In the Liupanshan thrust belt, along the southwestern edge of the Ordos plateau, significant variations in crustal thicknesses and Poisson's ratios occur on two sides. Besides a thickened crust, a concaved Moho implies horizontal shortening of this edge of the Ordos block due to its collision with the northeastern Tibetan Plateau. The structural differences between the eastern and western edges of the Ordos block reflect that the Ordos block is in tectonic stress environment of the western compression and the eastern extension.

  12. Using high-order methods on adaptively refined block-structured meshes - discretizations, interpolations, and filters.

    SciTech Connect

    Ray, Jaideep; Lefantzi, Sophia; Najm, Habib N.; Kennedy, Christopher A.

    2006-01-01

    Block-structured adaptively refined meshes (SAMR) strive for efficient resolution of partial differential equations (PDEs) solved on large computational domains by clustering mesh points only where required by large gradients. Previous work has indicated that fourth-order convergence can be achieved on such meshes by using a suitable combination of high-order discretizations, interpolations, and filters and can deliver significant computational savings over conventional second-order methods at engineering error tolerances. In this paper, we explore the interactions between the errors introduced by discretizations, interpolations and filters. We develop general expressions for high-order discretizations, interpolations, and filters, in multiple dimensions, using a Fourier approach, facilitating the high-order SAMR implementation. We derive a formulation for the necessary interpolation order for given discretization and derivative orders. We also illustrate this order relationship empirically using one and two-dimensional model problems on refined meshes. We study the observed increase in accuracy with increasing interpolation order. We also examine the empirically observed order of convergence, as the effective resolution of the mesh is increased by successively adding levels of refinement, with different orders of discretization, interpolation, or filtering.

  13. Molecular interactions and solubilization of structurally related meso-porphyrin photosensitizers by amphiphilic block copolymers (Pluronics).

    PubMed

    Sobczyński, Jan; Smistad, Gro; Hegge, Anne Bee; Kristensen, Solveig

    2015-01-01

    The influence of four Pluronics block copolymers (i.e. F68, P123, F127, and L44) on the aggregation and solubilization of five structurally related meso-tetraphenyl porphyrin photosensitizers (PS) as model compounds for use in Photodynamic Therapy of cancer (PDT) was evaluated. Interactions between the PSs and Pluronics were studied at micromolar concentration by means of UV-Vis absorption spectrometry and by kinematic viscosity (υ) and osmolarity measurements at millimolar concentrations. Pluronic micelles were characterized by size and zeta potential (ζ) measurements. The morphology of selected PS-Pluronic assemblies was studied by atomic force microscopy (AFM). While hydrophobic 5,10,15,20-Tetrakis(4-hydroxyphenyl) porphine (THPP) seemed to be solubilized in the Pluronic micellar cores, amphiphilic di(monoethanolammonium) meso-tetraphenyl porphine disulphonate (TPPS2a) was likely bound to the micellar palisade layer. Hydrophilic PSs like 5,10,15,20-Tetrakis (4-trimethylaniliniumphenyl) porphine (TAPP) seemed to form complexes with Pluronic unimers and to be distributed among the micellar coronas. TPPS2a aggregated into a network which could be broken at Pluronic concentration [Formula: see text] cmc, but would reconstitute in the presence of tonicity adjusting agents, e.g. sodium chloride (NaCl) or glucose. PMID:25027806

  14. Finite Macro-Element Mesh Deformation in a Structured Multi-Block Navier-Stokes Code

    NASA Technical Reports Server (NTRS)

    Bartels, Robert E.

    2005-01-01

    A mesh deformation scheme is developed for a structured multi-block Navier-Stokes code consisting of two steps. The first step is a finite element solution of either user defined or automatically generated macro-elements. Macro-elements are hexagonal finite elements created from a subset of points from the full mesh. When assembled, the finite element system spans the complete flow domain. Macro-element moduli vary according to the distance to the nearest surface, resulting in extremely stiff elements near a moving surface and very pliable elements away from boundaries. Solution of the finite element system for the imposed boundary deflections generally produces smoothly varying nodal deflections. The manner in which distance to the nearest surface has been found to critically influence the quality of the element deformation. The second step is a transfinite interpolation which distributes the macro-element nodal deflections to the remaining fluid mesh points. The scheme is demonstrated for several two-dimensional applications.

  15. Structure of the flux lines lattice in NbSe2 : Equilibrium state and influence of the magnetic history

    NASA Astrophysics Data System (ADS)

    Pautrat, A.; Aburas, M.; Simon, Ch.; Mathieu, P.; Brûlet, A.; Dewhurst, C. D.; Bhattacharya, S.; Higgins, M. J.

    2009-05-01

    We have performed small-angle neutron scattering of the flux line lattice (FLL) in a Fe-doped NbSe2 sample which presents a large peak effect in the critical current. The scattered intensity and the width of the Bragg peaks of the equilibrium FLL indicate an ordered structure in the peak effect zone. The history dependence in the FLL structure has been studied using field-cooled and zero-field-cooled procedures, and each state shows the same intensity of Bragg scattering and good orientational order. These results strongly suggest that the peak effect is unrelated to a bulk-disordering transition and confirm the role of a heterogeneous distribution of screening current.

  16. Investigations of the EPR Parameters and Local Lattice Structure for the Rhombic Cu2+ Centre in TZSH Crystal

    NASA Astrophysics Data System (ADS)

    Li, Chao-Ying; Liu, Shi-Fei; Fu, Jin-Xian

    2016-03-01

    The electron paramagnetic resonance (EPR) parameters [i.e. g factors gi (i=x, y, z) and hyperfine structure constants Ai] and the local lattice structure for the Cu2+ centre in Tl2Zn(SO4)2·6H2O (TZSH) crystal were theoretically investigated by utilising the perturbation formulae of these parameters for a 3d9 ion under rhombically elongated octahedra. In the calculations, the admixture of d orbitals in the ground state and the ligand orbital and spin-orbit coupling interactions are taken into account based on the cluster approach. The theoretical EPR parameters show good agreement with the observed values, and the Cu2+-H2O bond lengths are obtained as follows: Rx≈1.98 Å, Ry≈2.09 Å, Rz≈2.32 Å. The results are discussed.

  17. A first principles study of the lattice stability of diamond-structure semiconductors under intense laser irradiation

    SciTech Connect

    Feng Shiquan; Zhao Jianling; Cheng Xinlu

    2013-01-14

    Using density-functional linear-response theory, we calculated the phonon dispersion curves for the diamond structural elemental semiconductors of Ge, C and zinc-blende structure semiconductors of GaAs, InSb at different electronic temperatures. We found that the transverse-acoustic phonon frequencies of C and Ge become imaginary as the electron temperature is elevated, which means the lattices of C and Ge become unstable under intense laser irradiation. These results are very similar with previous theoretical and experimental results for Si. For GaAs and InSb, not only can be obtained the similar results for their transverse-acoustic modes, but also their LO-TO splitting gradually decreases as the electronic temperature is increased. It means that the electronic excitation weakens the strength of the ionicity of ionic crystal under intense laser irradiation.

  18. Crystal structure and lattice dynamics of Sr{sub 3}Y(BO{sub 3}){sub 3}

    SciTech Connect

    Maczka, M. Waskowska, A.; Majchrowski, A.; Kisielewski, J.; Szyrski, W.; Hanuza, J.

    2008-12-15

    X-ray, Raman and infrared (IR) studies of the Sr{sub 3}Y(BO{sub 3}){sub 3} (BOYS) single crystal grown by the Czochralski technique are presented. The crystal structure is trigonal, space group R3-bar (no. 148), and comprises six formula units in the unit cell with the hexagonal axes a=12.527(2) and c=9.280(2) A. The assignment of the observed vibrational modes is proposed on the basis of lattice dynamics calculations. The unusual large bandwidth of the internal modes and the enhancement of the principal mean square thermal displacements for BO{sub 3} and Y(1) indicate that some type of disorder is present in the studied crystal. - Graphical abstract: View of the crystal structure of BOYS along the c-axis.

  19. A New Level of Hierarchical Structure Control by Use of Supramolecular Self-assembled Dendronized Block Copolymers

    NASA Astrophysics Data System (ADS)

    Mezzenga, Raffaele; Li, Chaoxu; Schluter, Dieter; Zhang, Afang

    2009-03-01

    Block copolymers in which microphase segregation can be combined with supramolecular attachment of side chains to one block, constitute very appealing systems to design hierarchically self-assembled macromolecular materials. Self-organization of these systems is achieved at two length scales: that of the side chains (˜10^0nm) and that of the block copolymers (˜10^1-10^2nm). Because of the linear nature of the hosting block, only lamellar organization is typically observed at small length scales. Here we demonstrate that by replacing the linear polymer block with a dendronized polymer capable of participating in supramolecular interactions, one additional degree of freedom (the generation of the dendronized polymer) is introduced to engineer the self-assembly into unprecedented hierarchically ordered bulk structures. Not only this allows controlling beyond current possibilities the structures at the smaller length scale, with the introduction for example, of new columnar rectangular, hexagonal and tetragonal phases, but it may also lead to new functional template materials with increased 3D topological complexity for advanced technologies. References: C. Li, D.A. Schl"uter, A.Zhang, R. Mezzenga, Advanced Materials, in press.

  20. Structural analysis of Anopheles midgut aminopeptidase N reveals a novel malaria transmission-blocking vaccine B-cell epitope

    PubMed Central

    Atkinson, Sarah C.; Armistead, Jennifer S.; Mathias, Derrick K.; Sandeu, Maurice M.; Tao, Dingyin; Borhani-Dizaji, Nahid; Tarimo, Brian B.; Morlais, Isabelle; Dinglasan, Rhoel R.; Borg, Natalie A.

    2015-01-01

    Mosquito-based malaria transmission-blocking vaccines (mTBVs) target midgut-surface antigens of the Plasmodium parasite's obligate vector, the Anopheles mosquito. The alanyl aminopeptidase N (AnAPN1) is the leading mTBV immunogen; however AnAPN1's role in Plasmodium infection of the mosquito and how anti-AnAPN1 antibodies functionally block parasite transmission remains elusive. Here we present the 2.65 Å crystal structure of AnAPN1 and the immunoreactivity and transmission-blocking profile of three AnAPN1 monoclonal antibodies (mAb), including mAb 4H5B7, which effectively block transmission of natural strains of Plasmodium falciparum. Utilizing the AnAPN1 structure we map the conformation-dependent 4H5B7 neo-epitope to a previously uncharacterized region on domain 1, and further demonstrate that non-human primate neo-epitope-specific IgG also block parasite transmission. We discuss the prospect of a novel biological function of AnAPN1 as a receptor for Plasmodium in the mosquito midgut and the implications for redesigning the AnAPN1 mTBV. PMID:26075520

  1. On linear structure and phase rotation invariant properties of block 2(sup l)-PSK modulation codes

    NASA Technical Reports Server (NTRS)

    Lin, Shu

    1990-01-01

    Two important structural properties of block 2(l)-ary PSK (phase shift keying) modulation codes, linear structure and phase symmetry, are investigated. For an additive white Gaussian noise (AWGN) channel, the error performance of a modulation code depends on its squared Euclidean distance distribution. Linear structure of a code makes the error performance analysis much easier. Phase symmetry of a code is important in resolving carrier phase ambiguity and ensuring rapid carrier phase resynchronization after temporary loss of synchronization. It is desirable for a code to have as many phase symmetries as possible. A 2(l)-ary modulation code is represented here as a code with symbols from the integer group. S sub 2(l) PSK = (0,1,2,...,2(l)-1), under the modulo-2(l) addition. The linear structure of block 2(l)-ary PSK modulation codes over S sub 2(l)-ary PSK with respect to the modulo-2(l) vector addition is defined, and conditions under which a block 2(l)-ary PSK modulation code is linear are derived. Once the linear structure is developed, phase symmetry of a block 2(l)-ary PSK modulation code is studied. It is a necessary and sufficient condition for a block 2(l)-PSK modulation code, which is linear as a binary code, to be invariant under 180 deg/2(l-h) phase rotation, for 1 is less than or equal to h is less than or equal to l. A list of short 8-PSK and 16-PSK modulation codes is given, together with their linear structure and the smallest phase rotation for which a code is invariant.

  2. Investigation of instabilities affecting detonations: Improving the resolution using block-structured adaptive mesh refinement

    NASA Astrophysics Data System (ADS)

    Ravindran, Prashaanth

    The unstable nature of detonation waves is a result of the critical relationship between the hydrodynamic shock and the chemical reactions sustaining the shock. A perturbative analysis of the critical point is quite challenging due to the multiple spatio-temporal scales involved along with the non-linear nature of the shock-reaction mechanism. The author's research attempts to provide detailed resolution of the instabilities at the shock front. Another key aspect of the present research is to develop an understanding of the causality between the non-linear dynamics of the front and the eventual breakdown of the sub-structures. An accurate numerical simulation of detonation waves requires a very efficient solution of the Euler equations in conservation form with detailed, non-equilibrium chemistry. The difference in the flow and reaction length scales results in very stiff source terms, requiring the problem to be solved with adaptive mesh refinement. For this purpose, Berger-Colella's block-structured adaptive mesh refinement (AMR) strategy has been developed and applied to time-explicit finite volume methods. The block-structured technique uses a hierarchy of parent-child sub-grids, integrated recursively over time. One novel approach to partition the problem within a large supercomputer was the use of modified Peano-Hilbert space filling curves. The AMR framework was merged with CLAWPACK, a package providing finite volume numerical methods tailored for wave-propagation problems. The stiffness problem is bypassed by using a 1st order Godunov or a 2nd order Strang splitting technique, where the flow variables and source terms are integrated independently. A linearly explicit fourth-order Runge-Kutta integrator is used for the flow, and an ODE solver was used to overcome the numerical stiffness. Second-order spatial resolution is obtained by using a second-order Roe-HLL scheme with the inclusion of numerical viscosity to stabilize the solution near the discontinuity

  3. The Effect of Block-Word Diagrams on the Structuring of Science Concepts as a Function of General Ability.

    ERIC Educational Resources Information Center

    Winn, William

    1980-01-01

    Examines the effectiveness of block-word diagrams in science instruction for ninth graders using directed graphs that express content structure as key concepts joined by arrows. Results include the finding that the effect of text-plus-diagram treatment compared to text-only treatment was different for learners of different ability. (CS)

  4. The analytic structure of lattice models - Why can't we solve most models?

    NASA Astrophysics Data System (ADS)

    Guttmann, Anthony J.

    2005-06-01

    We investigate the solvability of a variety of well-known problems in lattice statistical mechanics. We provide a new numerical procedure which enables one to conjecture whether the solution falls into a class of functions called differentiably finite functions. Almost all solved problems fall into this class. The fact that one can conjecture whether a given problem is or is not D-finite then informs one as to whether the solution is likely to be tractable or not. We also show how, for certain problems, it is possible to prove that the solutions are not D-finite, based on the work of Rechnitzer [1-3].

  5. Transverse Spin Structure of the Nucleon from Lattice-QCD Simulations

    SciTech Connect

    Goeckeler, M.; Schaefer, A.; Haegler, Ph.; Horsley, R.; Zanotti, J. M.; Nakamura, Y.; Pleiter, D.; Schierholz, G.

    2007-06-01

    We present the first calculation in lattice QCD of the lowest two moments of transverse spin densities of quarks in the nucleon. They encode correlations between quark spin and orbital angular momentum. Our dynamical simulations are based on two flavors of clover-improved Wilson fermions and Wilson gluons. We find significant contributions from certain quark helicity flip generalized parton distributions, leading to strongly distorted densities of transversely polarized quarks in the nucleon. In particular, based on our results and recent arguments by Burkardt [Phys. Rev. D 72, 094020 (2005)], we predict that the Boer-Mulders function h{sub 1}{sup perpendicular}, describing correlations of transverse quark spin and intrinsic transverse momentum of quarks, is large and negative for both up and down quarks.

  6. Growth mechanisms and crystallographic structure of InP nanowires on lattice-mismatched substrates

    NASA Astrophysics Data System (ADS)

    Moewe, Michael; Chuang, Linus C.; Dubrovskii, Vladimir G.; Chang-Hasnain, Connie

    2008-08-01

    We present a growth model that predicts the growth phase and mechanism of InP nanowires (NWs) and the experimental verifications of the model. The NWs were grown on lattice-mismatched GaAs substrates using metal-organic chemical vapor deposition via Au nanodrop-assisted vapor-liquid-solid growth. Nanodrops with larger diameters are shown to grow longer NWs because growth is governed mainly by direct precursor impingement on the nanodrop surface. The theoretical and experimental results also show that growth phase is dependent on NW diameter. We show that InP NWs with a diameter less than a certain value exhibit coherent growth of a single crystalline wurtzite (WZ) phase, whereas larger diameter InP NWs often contain sequences of WZ and zincblende phases and stacking faults. These findings allow one to achieve coherent NW growth and WZ phases free from twinning if the NW diameter is below certain material-dependent critical diameters.

  7. A Block-Structured KIVA Program for Engines with Vertical or Canted Valves

    Energy Science and Technology Software Center (ESTSC)

    1999-08-23

    KIVA3VRELEASE2 is a computer program for the numerical calculation of transient, two and three-dimensional, chemically reactive flows with sprays. It is a newer version of the earlier KIVA3 (1993) that has now been extended to model vertical of canted valves in the cylinder head of a gasoline or diesel engine. KIVA3, in turn, was based on the earlier KIVA2 (1989) and uses the same numerical solution procedure and solves the same sort of equations. KIVA3VRELEASE2more » uses a block-structured mesh with connectivity defined through indirect addressing. The departure from a single rectangular structure in logical space allows complex geometries to be modeled with significantly greater efficiency because large regions of deactivated cells are no longer necessary. Cell-face boundary conditions permit greater flexibility and simplification in the application of boundary conditions. KIVA3VRELEASE2 contains a number of significant changes. New features enhance the robustness, efficiency, and usefullness of the overall program for engine modeling. Automatic restart of the cycle with a reduced timestep in case of iteration limit or temperature overflow will reduce code crashes. A new option provides automatic deactivation of a port region when it is closed from the cylinder and reactivation when it communicates with the cylinder. Corrections in the code improve accuracy; extensions to the particle-based liquid wall film model makes the model more complete and a spli injection option has been added. A new subroutine monitors the liquid and gaseous fuel phases and energy balance data and emissions are monitored and printed. New features have been added to the grid generator K3PREP and the graphics post processor, K3POST.« less

  8. A Block-Structured KIVA Program for Engines with Vertical or Canted Valves

    SciTech Connect

    Anthony Amsden, LANL

    1999-08-23

    KIVA3VRELEASE2 is a computer program for the numerical calculation of transient, two and three-dimensional, chemically reactive flows with sprays. It is a newer version of the earlier KIVA3 (1993) that has now been extended to model vertical of canted valves in the cylinder head of a gasoline or diesel engine. KIVA3, in turn, was based on the earlier KIVA2 (1989) and uses the same numerical solution procedure and solves the same sort of equations. KIVA3VRELEASE2 uses a block-structured mesh with connectivity defined through indirect addressing. The departure from a single rectangular structure in logical space allows complex geometries to be modeled with significantly greater efficiency because large regions of deactivated cells are no longer necessary. Cell-face boundary conditions permit greater flexibility and simplification in the application of boundary conditions. KIVA3VRELEASE2 contains a number of significant changes. New features enhance the robustness, efficiency, and usefullness of the overall program for engine modeling. Automatic restart of the cycle with a reduced timestep in case of iteration limit or temperature overflow will reduce code crashes. A new option provides automatic deactivation of a port region when it is closed from the cylinder and reactivation when it communicates with the cylinder. Corrections in the code improve accuracy; extensions to the particle-based liquid wall film model makes the model more complete and a spli injection option has been added. A new subroutine monitors the liquid and gaseous fuel phases and energy balance data and emissions are monitored and printed. New features have been added to the grid generator K3PREP and the graphics post processor, K3POST.

  9. Theoretical studies on ultraviolet nearly lattice-matched BAlGaN/BAlGaN quantum well structures with quaternary BAlGaN barriers

    NASA Astrophysics Data System (ADS)

    Park, Seoung-Hwan; Ahn, Doyeol

    2016-07-01

    Light emission characteristics of B x Al y Ga1‑ x ‑ y N/BAlGaN quantum well (QW) structures with quaternary BAlGaN barrier were investigated using the multiband effective-mass theory. The internal field in the BAlGaN well of the BAlGaN/AlN QW structure is shown to be large (∼10 MV/cm) under the lattice-matched condition (ε = 0.0%). On the other hand, the internal field is significantly reduced by using BAlGaN barrier and the peak intensity of the spontaneous emission coefficient of the lattice-matched BAlGaN/BAlGaN QW structure is comparable to that of the conventional BAlGaN/AlN QW structure. We observe that the light intensity of the lattice-matched BAlGaN/BAlGaN QW structure is comparable to that of the conventional BAlGaN/AlN QW structure. Also, we observe that the nearly lattice-matched BAlGaN/BAlGaN QW structure with small strain (0.5%) has about 3 times larger peak intensity than the conventional QW AlGaN/AlN structure. Hence, BAlGaN/BAlGaN QW system could be used as a UV light source with a higher light emission and a higher crystal quality, compared to conventional AlGaN/AlN QW structures with larger strain (1.78%).

  10. Writing magnetic phase and domain structure in FeRh by controlling lattice symmetry with strain doping

    NASA Astrophysics Data System (ADS)

    Ward, T. Zac; Herklotz, Andreas; Wong, Anthony; Bennett, Steven; Lauter, Valeria

    Low energy helium ion implantation is an effective approach to strain doping materials which allows one to expand the out-of-plane lattice parameter in epitaxial films without vacancy generation or electron/hole doping the system. The ability to control crystal anisotropy and overcome Poisson's drive to conserve volume can thus offer huge dividends in controlling magnetic properties due to magnetostrictive phenomena. We present recent studies on epitaxial FeRh films which demonstrate how controlling crystal symmetry in this important intermetallic material can be used to finely control magnetic properties. We find that the first order magneto-structural phase transition from antiferromagnetic to ferromagnetic can be directly controlled through single axis lattice expansion; this effectively allows us to dictate the transition temperature anywhere between 400K and 150K. Polarized Neutron Reflectometry (PNR) data and scanning Magneto-optic Kerr effect (MOKE) measurements will be presented which demonstrate that this phase control can be confined to a specific region of the film both in depth and/or lateral position. While this holds great promise for magnetocaloric applications, many possibilities remain for devising new functionalities and gaining a deeper understanding of material properties using this technique.

  11. Petrology and structure of greenstone blocks encased in mud-matrix melange of the Franciscan complex near San Simeon, California

    SciTech Connect

    Davidsen, R.K.; Cloos, M.

    1985-01-01

    Greenstones comprise about 20% of all mappable (>1 m) blocks encased in blueschist-block-bearing mud-matrix melange exposed in a 10 km-length of sea cliffs near San Simeon. Field and petrographic analysis of 25 blocks show they vary from finely crystalline (<1 mm) locally porphyritic or amygdaloidal, volcanics to coarsely crystalline (1 to 5 mm) diabase. Some are in contact with bedded chert and two have relict pillows. However, most blocks are intensely deformed. Pinch-and-swell and boundinage are recognized on scales from cm to about 10 m. Distortion was accommodated by cataclasis to an aggregate of pieces from mm to m across. Generally, m-sized blocks are pervasively cataclastic whereas larger blocks are crosscut by cataclastic zones that emanate from pervasively cataclastic margins or necked regions of boudins. Discontinuous, cm-thick veins and cavities that are lined by quartz and clacite and rarely, laumontite, prehnite and aragonite locally crosscut all other structures. Relict igneous textures show the primary minerals are plagioclase and clinopyroxene. Abundant secondary minerals, particularly in cataclastic zones, are albite, chlorite, pumpellyite (some have high Al), and calcite. The metamorphic parageneses indicate relatively minor greenschist-facies, sea-floor-type alterations under static conditions followed by lower-temperature alterations synchronous with cataclasis and the development of boudinage. If the blocks are fragments of disrupted ophiolites, only the uppermost section of the suite are present within the mud-matrix melange near San Simeon. The simplest explanation for their crystallization, metamorphism and incorporation into the melange is that they are fragments of seamounts dismembered during subduction.

  12. Molecular assembly of highly symmetric molecules under a hydrogen bond framework controlled by alkyl building blocks: a simple approach to fine-tune nanoscale structures.

    PubMed

    Tanphibal, Pimsai; Tashiro, Kohji; Chirachanchai, Suwabun

    2016-01-14

    To date, molecular assemblies under the contribution of hydrogen bond in combination with weak interactions and their consequent morphologies have been variously reported; however, how the systematic variation of the structure can fine-tune the morphologies has not yet been answered. The present work finds an answer through highly symmetric molecules, i.e. diamine-based benzoxazine dimers. This type of molecule develops unique molecular assemblies with their networks formed by hydrogen bonds at the terminal, while, at the same time, their hydrogen bonded frameworks are further controlled by the hydrophobic segment at the center of the molecule. When this happens, slight differences in hydrophobic alkyl chain lengths (, , and ) bring a significant change to the molecular assemblies, thus resulting in tunable morphologies, i.e. spheres, needles and dendrites. The superimposition between the crystal lattice obtained from X-ray single crystal analysis and the electron diffraction pattern obtained from transmission electron microscopy allows us to identify the molecular alignment from single molecules to self-assembly until the morphologies developed. The present work, for the first time, shows the case of symmetric molecules, where the hydrophobic building block controls the hydrogen bond patterns, leading to the variation of molecular assemblies with tunable morphologies. PMID:26482133

  13. Al15Ge4Ni3: A new intergrowth structure with Cu3Au- and CaF2-type building blocks

    NASA Astrophysics Data System (ADS)

    Reichmann, Thomas L.; Jandl, Isabella; Effenberger, Herta S.; Herzig, Peter; Richter, Klaus W.

    2015-05-01

    The new ternary compound Al15Ge4Ni3 (τ2 in the system Al-Ge-Ni) was synthesized in single crystalline form by a special annealing procedure from samples located in the three phase fields [L+Al+τ2] and [L+Ge+τ2]. The crystal structure of Al15Ge4Ni3 was determined by single-crystal X-ray diffraction. The compound crystallizes in a new structure type in space group I4¯3m, Pearson Symbol cI88, cubic lattice parameter a=11.405(1) Å. Phase diagram investigations indicate stoichiometric composition without considerable homogeneity range; τ2 melts peritectically at T=444 °C. The crystal structure of Al15Ge4Ni3 shows a unique combination of simple Cu3Au- and CaF2-type building blocks: a three dimensional network of CaF2-type units, formed by Ni and Al atoms, is interspaced by clusters (Al6Ge8) resembling unit cells of the Cu3Au-type. Both structural motifs are connected by Al-Ge bonds. The ground state energy of the compound was obtained by DFT calculations and the densities of states were analyzed in detail. In addition, electron density maps were calculated in four different sections through the unit cell using the full potential linearized augmented plane-wave (FLAPW) method. The bonding situation in Al15Ge4Ni3 was discussed combining results from electronic calculations with the analysis of the coordination of atoms.

  14. Unknown phase transitions, superconductivity and structural blocks in YBa2Cu3-xNixO7-δ

    NASA Astrophysics Data System (ADS)

    Zhang, L.; Wang, Y. Z.; Cui, Y. J.; Du, H. L.; Zhang, H.

    2008-02-01

    Polycrystalline samples of YBa2Cu3-xNixO7-δ (x = 0, 0.05, 0.10, 0.15, 0.20, and 0.25) (YBCNO) were investigated by means of differential scanning calorimetry, thermogravimetry, temperature dependent x-ray diffraction, Rietveld refinement with the help of the bond valence sum method, magnetic moment-temperature measurement and combinative energy calculation between the two structural blocks, perovskite and rock salt. It was observed that there are two thermal anomalies of weight loss and heat flow change at about 400 and 850 °C in each sample before melting. By careful measurement it was found that the weight loss and endothermal absorption, as well as the critical temperature Tc, decrease with the increase of dopant. Combining the theory of oxygen diffusion with the block model in YBCO, the mechanism of the phase transitions can be explained as follows: the phase transition at 400 °C comes directly from O(1) in the rock salt block, while the phase transition at 850 °C corresponds to O(2) and O(3) in the Cu(2)-O plane. When a phase transition occurs, the oxygen at O(2) and O(3) sites is rearranged and a few oxygen atoms enter the O(1) site of the Cu(1)-O plane through the O(4) bridge atoms, finally escaping from the crystal cell. Thus the phase transition at 850 °C is related to the perovskite block. The calculation of the combinative energy between the rock salt and perovskite blocks shows that with increasing Ni content, the higher the combinative energy and the lower the Tc. The results indicate that there is a close relationship among thermal phase transitions, superconductivity and structural blocks in YBCNO, which may be significant for understanding the mechanism of high temperature superconductivity.

  15. New data on the structure of the Kas Block in the basement of the West Siberian Plate

    NASA Astrophysics Data System (ADS)

    Kheraskova, T. N.; Kaplan, S. A.; Bubnov, V. P.; Galuev, V. I.

    2013-03-01

    A new concept concerning the structure and stages of evolution of the Kas Block of the West Siberian Plate is stated in this paper. The Kas Block is traditionally considered to be a subsided western margin of the Siberian Platform. The new concept is based on the results of the interpretation of the geophysical data recently obtained along the reference and regional profiles in this territory. The geological interpretation of the deep dynamic sections obtained by reprocessing of the CDP seismic reflection records has been performed for the first time. The structural features of the Kas Block, as well as the character of its junction with the Siberian Platform and the Paleozoic framework, are discussed. The tectonic scheme of the territory and the scheme of the pre-Late Devonian surface of the Kas Block have been compiled. The Baikalian age of the basement of the Kas Block is substantiated. The Salairian allochthonous ophiolite-basalt tectonic nappe is localized for the first time within the sedimentary cover of the Kas Block. The available information allowed us to reconstruct the development of the western margin of the Siberian continent in the Riphean and Early Paleozoic before and after the Baikalian Orogeny, respectively. The informational background of the geological and geophysical interpretation involves the results of the CDP seismic reflection profiling, including the deep dynamic seismic sections and parameters of the P-wave velocities along the reference 1-SB seismic line and the regional Vostok 10, 12, 15, and 16 seismic lines; the results of the deep seismic and magnetotelluric soundings; the gravity measurements; the magnetic exploration; and the new coherent physical geological models.

  16. Structural influence of graft and block polycations on the adsorption of BSA.

    PubMed

    Zhang, Li; Jin, Fengmin; Zhang, Tingbin; Zhang, Ling; Xing, Jinfeng

    2016-04-01

    Protein adsorption is considered as an important factor for the low transfection efficiency of polycations in vivo. In this study, two typical polycations of equal molecular weight with different structures were chosen to investigate their adsorption on bovine serum albumin (BSA), including the block copolymer named poly (N-vinylpyrrolidone)-b-poly (2-dimethylaminoethyl methacrylate) (PVP-b-PDMAEMA, i.e. PbP) and graft copolymer named PVP-g-PDMAEMA (PgP), respectively. Fluorescence spectroscopy was used to confirm the binding constants and binding sites between polycations and BSA in static state. The binding constants were 4.1×10(4)M(-1) vs 8.3×10(4)M(-1) and binding sites were 0.3 vs 1.1 for PbP and PgP, respectively, indicating PgP had stronger binding affinity with BSA. Surface plasmon resonance (SPR) was used to study the dynamical non-specific interaction between BSA and polycations as well as the polyplexes. The numbers of both PbP and PgP adsorbed on BSA increased with concentration of polycations increasing, and the number of PgP adsorbed on BSA is higher compared with PbP when their concentration is low. When their concentration is high, the number of PbP adsorbed on BSA is more than that of PgP. However, PgP/DNA polyplexes showed higher adsorption amount compared with PbP/DNA polyplexes at different N/P ratios. PMID:26763174

  17. Use of shock block transmitters in the structural rehabilitation of historical buildings in Calabria and Sicily

    SciTech Connect

    Bianco, Alessia; Candela, Michele; Fonti, Roberta

    2008-07-08

    Many old and historical masonry buildings, located in the Calabrian and Sicilian areas near the strait of Messina, are affected by typical pattern of cracks, which are not produced by previous earthquakes. These cracks in the masonry walls are characterized by a quasi-vertical trend with constant width. The careful examination of the crack distribution allows to clearly identify the diagnosis: the damage is caused by the sinking due to a horizontal movement of translation of the ground, which is an evident effect of creep phenomena in the soil, so-called 'solifluxion'. This paper, after showing this geological pathology, proposes an innovative strategy of intervention, which consists of the use of 'oleo-dynamic' devices, so-called shock block transmitters, providing different degrees of restraint, according to the loading conditions. In addition, in case of earthquake, an important part of the in-put seismic energy can be dissipated. The strategy of application of this system to the building consists of the subdivision of each masonry wall in two different parts, which are physically separated by the cracks. Each wall portion must be consolidated separately and the different parts of walls behave as statically independent each other, so that they can move independently during the serviceability conditions. The connection among the walls composing the whole structural organism is given by metal tie-rods equipped with 'oleo dynamic' devices, which allows, in a given range, the horizontal sliding in case of slow movement due to the phenomenon of 'solifluxion'. Contrary, in case of dynamic and fast movements, such as the ones produced by an earthquake, each 'oleo dynamic' device provides a fully restraint effect and, as a consequence, the tie-rods behave in the classical way.

  18. Lattice dynamical investigations of Raman and infrared wavenumbers of scheelite structured silicates

    NASA Astrophysics Data System (ADS)

    Kaur, Harleen; Sinha, M. M.

    2015-12-01

    Lattice dynamical investigations have been made for MSiO4 (M=Zr, Hf, U) silicates having space group I41/a and symmetry C64h by calculating Raman and infrared wavenumbers. Wilson's GF matrix method has been used with normal coordinate analysis to compute the zone center phonons. The model involves four stretching and six bending force constants for the calculation of wavenumbers. The calculated zone center frequencies show satisfactory agreement with the available experimental results. All the infrared wavenumbers have been computed for HfSiO4 and USiO4 in the present study. A complete assignment of modes for the calculated Raman and infrared frequencies has also been made. An appropriate assignment of infrared modes of HfSiO4 and USiO4 has been made by using theoretical calculations. Evaluation for potential energy distribution for each mode has been made to determine the role of force constants for Raman and infrared wavenumbers.

  19. Beyond series expansions: mathematical structures for the susceptibility of the square lattice Ising model

    NASA Astrophysics Data System (ADS)

    Zenine, N.; Boukraa, S.; Hassani, S.; Maillard, J.-M.

    2006-06-01

    We first study the properties of the Fuchsian ordinary differential equations for the three and four-particle contributions χ(3) and χ(4) of the square lattice Ising model susceptibility. An analysis of some mathematical properties of these Fuchsian differential equations is sketched. For instance, we study the factorization properties of the corresponding linear differential operators, and consider the singularities of the three and four-particle contributions χ(3) and χ(4), versus the singularities of the associated Fuchsian ordinary differential equations, which actually exhibit new ''Landau-like'' singularities. We sketch the analysis of the corresponding differential Galois groups. In particular we provide a simple, but efficient, method to calculate the so-called ''connection matrices'' (between two neighboring singularities) and deduce the singular behaviors of χ(3) and χ(4). We provide a set of comments and speculations on the Fuchsian ordinary differential equations associated with the n-particle contributions χ(n) and address the problem of the apparent discrepancy between such a holonomic approach and some scaling results deduced from a Painlevé oriented approach.

  20. Measurement of the Buried Structure of Sub-30 nm Block Copolymer Lithography Patterns Using Resonant X-ray Scattering

    NASA Astrophysics Data System (ADS)

    Kline, Joseph

    2014-03-01

    The semiconductor industry is pushing the limits of conventional optical lithography. According to the ITRS roadmap, new lithographic methods will be required to economically produce the smaller patterned features of future processing generations. Technologies being evaluated to produce these finer feature sizes include extreme ultraviolet lithography, multiple-beam electron beam lithography, multiple exposures, and directed self-assembly (DSA) of block copolymers (BCPs). One of the critical questions remaining for BCP lithography is the buried structure and potential 3D defects not visible with surface characterization methods such as scanning electron microscopy and atomic force microscopy. We have combined resonant soft x-ray scattering with critical-dimension small-angle x-ray scattering (CD-SAXS) to determine the buried structure of the two blocks, the interfacial roughness, and the pitch uniformity in native BCP films with sub-12 nm features with programmed changes in the template. We found samples that had similar top surface structure often had substantial variations in their buried structure. We also found that lamella on a neutral surface were almost always different from the neighboring lamella on a preferential surface. We will discuss how these insights into the 3D structure of the block copolymer interface correspond to computational simulations of the directed self-assembly process of line-space pattern gratings.

  1. Theoretical investigations on the structural, lattice dynamical and thermodynamic properties of XC (X=Si, Ge, Sn)

    NASA Astrophysics Data System (ADS)

    Zhang, Xudong; Quan, Shanyu; Ying, Caihong; Li, Zhijie

    2011-11-01

    First-principles calculations, which is based on the plane-wave pseudopotential approach to the density functional perturbation theory within the local density approximation, have been performed to investigate the structural, lattice dynamical, and thermodynamic properties of SiC, GeC, and SnC. The results of ground state parameters, phase transition pressure and phonon dispersion are compared and agree well with the experimental and theoretical data in the previous literature. The obtained phonon frequencies at the zone-center are analyzed. We also used the phonon density of states and quasiharmonic approximation to calculate and predict some thermodynamic properties such as entropy, heat capacity, internal energy, and phonon free energy of SiC, GeC, and SnC in B3 phase.

  2. Core-shell structured square mixed-spin 1 and 1/2 Ising nanowire on the Bethe lattice

    NASA Astrophysics Data System (ADS)

    Albayrak, Erhan

    2016-03-01

    The square Ising nanowire is constructed by adding square nanoparticles consisting of one spin-1 at the center and four spin-1/2 at the corners along a straight line in both directions. Therefore, this system may be taken to be equivalent to Bethe lattice of coordination number two and can be solved in terms of the exact recursion relations. This core-shell structured model is studied by using ferromagnetic exchange interactions between surface spins (Js), between core spins (Jc) and between surface and core spins (Jsc) and crystal field interaction (D) at the sites of spin-1. The phase diagrams of the model are obtained in terms of these parameters by varying the temperature on the possible planes. It is found that the model presents both second- and first-order phase transitions and tricritical points for the appropriate values of these parameters.

  3. Molecular structure stability of short-chain chlorinated paraffins (SCCPs): Evidence from lattice compatibility and Simha-Somcynsky theories

    NASA Astrophysics Data System (ADS)

    Yumak, A.; Boubaker, K.; Petkova, P.; Yahsi, U.

    2015-10-01

    In is known that short-chain chlorinated paraffins (SCCPs) are highly complex technical mixtures of polychlorinated n-alkanes with single chlorine content. Due to their physical properties (viscosity, flame resistance) they are used in many different applications, such as lubricant additives, metal processing, leather fat-liquoring, plastics softening, PVC plasticizing and flame retardants in paints, adhesives and sealants. SCCPs are studied here in terms of processing-linked molecular structure stability, under Simha and Somcynsky-EOS theory calculations and elements from Simha-Somcynsky-related Lattice Compatibility Theory. Analyses were carried out on 1-chloropropane, 2-chloropropane, 1-chlorobutane, 2-chlorobutane, 1-chloro 2-methylane, and 2-chloro 2-methylane as (SCCPs) universal representatives. This paper gives evidence to this stability and reviews the current state of knowledge and highlights the need for further research in order to improve future (SCCPs) monitoring efforts.

  4. Templated synthesis of porous particles with tunable pore structures from nanoscale building blocks

    NASA Astrophysics Data System (ADS)

    Wu, Zhiwang

    Porous silica, carbon, titania and carbon/silica composite micro- or nano-materials have been synthesized by the templated self-assembly approaches through an aerosol-assisted process or hydrothermal technique. Porous silica particles with controllable hierarchical pore structure (from hexagonal to lamellar or hierarchical) have been prepared through tuning the hydrophilic and hydrophobic balance among silicate, cetyltrimethylammonium bromide (CTAB), and hydrophobic poly(propylene oxide) (PPO, H[OCH(CH 3)CH2nOH) additives during a dynamic aerosol-assisted process. Aerosol-assisted self-assembly of hollow silica microspheres with microporous shell (HSMMS) are prepared by utilizing the block copolymer F127's aggregating behavior in basic solution and the self-assembly between silicate and amphiphilic tetrapropylammonium hydroxide (TPAOH) molecules. Interactions of TPAOH with both F127 and silicate are necessary for avoiding the phase separation between silicate and F127 aggregates because of the lack of hydrogen bonding interactions. Therefore, F127 aggregates with various sizes act as the core template while TPAOH molecules or TPAOH aggregates formed by excessive TPAOH molecules stay in the silica shell. Removal of F127 and TPAOH by solvent extraction results in the HSMMS materials. Mesoporous carbon/silica composite with both meso- and molecular ordering has been synthesized by carbonization of as-synthesized phenylene/silica/surfactant hybrid by co-assembly of BTEB and Pluronic surfactant P123. Removal of silica from carbon/silica composite results in the mesoporous carbon which retains some of the meso-ordering and has many worm-like pores due to silica dissolution. This mesoporous carbon has potential applications in such field as hydrogen storage, catalysis, and other areas. Hollow carbon microspheres with micropores in the shell and carbon nanotubes on the outer surface have been prepared using resols as the carbon precursor and hydrophobic PPO additives as

  5. Band Structure of Strain-Balanced GaAsBi/GaAsN Super-lattices on GaAs

    SciTech Connect

    Hwang, J.; Phillips, J. D.

    2011-05-31

    GaAs alloys with dilute content of Bi and N provide a large reduction in band-gap energy with increasing alloy composition. GaAsBi/GaAsN heterojunctions have a type-II band alignment, where superlattices based on these materials offer a wide range for designing effective band-gap energy by varying superlattice period and alloy composition. The miniband structure and effective band gap for strain-balanced GaAsBi/GaAsN superlattices with effective lattice match to GaAs are calculated for alloy compositions up to 5% Bi and N using the k·p method. The effective band gap for these superlattices is found to vary between 0.89 and 1.32 eV for period thickness ranging from 10 to 100 Å. The joint density of states and optical absorption of a 40/40 Å GaAs0.96Bi0.04/GaAs0.98N0.02 superlattice are reported demonstrating a ground-state transition at 1.005 eV and first excited transition at 1.074 eV. The joint density of states is similar in magnitude to GaAs, while the optical absorption is approximately one order of magnitude lower due to the spatially indirect optical transition in the type-II structure. The GaAsBi/GaAsN system may provide a new material system with lattice match to GaAs in a spectral range of high importance for optoelectronic devices including solar cells, photodetectors, and light emitters.

  6. Temperature effects on structural properties of pluronic P104 and F108 PEO-PPO-PEO block copolymer solutions

    SciTech Connect

    Alexandridis, P.; Nivaggioli, T.; Hatton, T.A.

    1995-05-01

    The effects of temperature on the micellization properties and the structure of the micelles for two poly(ethylene-oxide)-block-poly(propylene oxide)-block-poly(ethylene oxide) (PEO-PPO-PEO) copolymers, having similar size hydrophobic (PPO) blocks and different size hydrophilic (PEO) blocks, are reported. Critical micellization concentration (CMC) and temperature (CMT) values for aqueous copolymer solutions were obtained from a dye solubilization method and corroborated with differential scanning calorimetry, surface tension, density, light scattering intensity, and fluorescence spectroscopy experiments; very good agreement among the different techniques is observed. The extraction of CMC and CMT values from the characteristic features of the data obtained from the various techniques is discussed. The hydrodynamic radii of the copolymer micelles, determined using dynamic light scattering, remained constant over the temperature range investigated; the polydispersity of the micelle size decreased with temperature. The micropolarity in aqueous copolymer solutions was probed as a function of temperature using the I{sub 1}/I{sub 3} intensity ratio of the pyrene vibrational fine structure recorded in fluorescence emission spectra. The decreasing values for the intensity ratio, following the formation of micelles, were considered to be a linear combination of the temperature effects on polarity observed in bulk PEO and PPO homopolymers, and in water. 59 refs., 10 figs., 2 tabs.

  7. Three-Dimensional Cellular Structures Enhanced By Shape Memory Alloys

    NASA Technical Reports Server (NTRS)

    Nathal, Michael V.; Krause, David L.; Wilmoth, Nathan G.; Bednarcyk, Brett A.; Baker, Eric H.

    2014-01-01

    This research effort explored lightweight structural concepts married with advanced smart materials to achieve a wide variety of benefits in airframe and engine components. Lattice block structures were cast from an aerospace structural titanium alloy Ti-6Al-4V and a NiTi shape memory alloy (SMA), and preliminary properties have been measured. A finite element-based modeling approach that can rapidly and accurately capture the deformation response of lattice architectures was developed. The Ti-6-4 and SMA material behavior was calibrated via experimental tests of ligaments machined from the lattice. Benchmark testing of complete lattice structures verified the main aspects of the model as well as demonstrated the advantages of the lattice structure. Shape memory behavior of a sample machined from a lattice block was also demonstrated.

  8. Ab initio MO based lattice energy for molecular crystals: packing structure of electron donor-acceptor (EDA) complex H 3N-BF 3

    NASA Astrophysics Data System (ADS)

    Ikeda, Tohru; Nagayoshi, Kanade; Kitaura, Kazuo

    2003-03-01

    A computational procedure is proposed for calculating the lattice energy of molecular crystals using the ab initio MO method. Our method does not require any adjustable parameters and provides a general description for various molecular crystals including electron donor-acceptor (EDA) complexes. Using the method, the packing structure of H 3N-BF 3 crystal was optimized at the HF/3-21 + G level and the lattice energy was calculated at the MP2/6-311 + G * level. The calculation reproduced the experimental lattice constants with reasonable accuracy. Moreover, the structural feature of the H 3N-BF 3 crystal was discussed based on the molecular interactions in the crystal.

  9. Lattice-free prediction of three-dimensional structure of programmed DNA assemblies

    NASA Astrophysics Data System (ADS)

    Pan, Keyao; Kim, Do-Nyun; Zhang, Fei; Adendorff, Matthew R.; Yan, Hao; Bathe, Mark

    2014-12-01

    DNA can be programmed to self-assemble into high molecular weight 3D assemblies with precise nanometer-scale structural features. Although numerous sequence design strategies exist to realize these assemblies in solution, there is currently no computational framework to predict their 3D structures on the basis of programmed underlying multi-way junction topologies constrained by DNA duplexes. Here, we introduce such an approach and apply it to assemblies designed using the canonical immobile four-way junction. The procedure is used to predict the 3D structure of high molecular weight planar and spherical ring-like origami objects, a tile-based sheet-like ribbon, and a 3D crystalline tensegrity motif, in quantitative agreement with experiments. Our framework provides a new approach to predict programmed nucleic acid 3D structure on the basis of prescribed secondary structure motifs, with possible application to the design of such assemblies for use in biomolecular and materials science.

  10. Lattice-free prediction of three-dimensional structure of programmed DNA assemblies.

    PubMed

    Pan, Keyao; Kim, Do-Nyun; Zhang, Fei; Adendorff, Matthew R; Yan, Hao; Bathe, Mark

    2014-01-01

    DNA can be programmed to self-assemble into high molecular weight 3D assemblies with precise nanometer-scale structural features. Although numerous sequence design strategies exist to realize these assemblies in solution, there is currently no computational framework to predict their 3D structures on the basis of programmed underlying multi-way junction topologies constrained by DNA duplexes. Here, we introduce such an approach and apply it to assemblies designed using the canonical immobile four-way junction. The procedure is used to predict the 3D structure of high molecular weight planar and spherical ring-like origami objects, a tile-based sheet-like ribbon, and a 3D crystalline tensegrity motif, in quantitative agreement with experiments. Our framework provides a new approach to predict programmed nucleic acid 3D structure on the basis of prescribed secondary structure motifs, with possible application to the design of such assemblies for use in biomolecular and materials science. PMID:25470497

  11. Lattice-free prediction of three-dimensional structure of programmed DNA assemblies

    PubMed Central

    Pan, Keyao; Kim, Do-Nyun; Zhang, Fei; Adendorff, Matthew R.; Yan, Hao; Bathe, Mark

    2014-01-01

    DNA can be programmed to self-assemble into high molecular weight 3D assemblies with precise nanometer-scale structural features. Although numerous sequence design strategies exist to realize these assemblies in solution, there is currently no computational framework to predict their 3D structures on the basis of programmed underlying multi-way junction topologies constrained by DNA duplexes. Here, we introduce such an approach and apply it to assemblies designed using the canonical immobile four-way junction. The procedure is used to predict the 3D structure of high molecular weight planar and spherical ring-like origami objects, a tile-based sheet-like ribbon, and a 3D crystalline tensegrity motif, in quantitative agreement with experiments. Our framework provides a new approach to predict programmed nucleic acid 3D structure on the basis of prescribed secondary structure motifs, with possible application to the design of such assemblies for use in biomolecular and materials science. PMID:25470497

  12. SPIN ON THE LATTICE.

    SciTech Connect

    ORGINOS,K.

    2003-01-07

    I review the current status of hadronic structure computations on the lattice. I describe the basic lattice techniques and difficulties and present some of the latest lattice results; in particular recent results of the RBC group using domain wall fermions are also discussed. In conclusion, lattice computations can play an important role in understanding the hadronic structure and the fundamental properties of Quantum Chromodynamics (QCD). Although some difficulties still exist, several significant steps have been made. Advances in computer technology are expected to play a significant role in pushing these computations closer to the chiral limit and in including dynamical fermions. RBC has already begun preliminary dynamical domain wall fermion computations [49] which we expect to be pushed forward with the arrival of QCD0C. In the near future, we also expect to complete the non-perturbative renormalization of the relevant derivative operators in quenched QCD.

  13. Heart Block

    MedlinePlus

    ... Block Explore Heart Block What Is... Electrical System & EKG Results Types Causes Who Is at Risk Signs & ... heart block. Doctors use a test called an EKG (electrocardiogram) to help diagnose heart block. This test ...

  14. EB1 regulates attachment of Ska1 with microtubules by forming extended structures on the microtubule lattice.

    PubMed

    Thomas, Geethu E; Bandopadhyay, K; Sutradhar, Sabyasachi; Renjith, M R; Singh, Puja; Gireesh, K K; Simon, Steny; Badarudeen, Binshad; Gupta, Hindol; Banerjee, Manidipa; Paul, Raja; Mitra, J; Manna, Tapas K

    2016-01-01

    Kinetochore couples chromosome movement to dynamic microtubules, a process that is fundamental to mitosis in all eukaryotes but poorly understood. In vertebrates, spindle-kinetochore-associated (Ska1-3) protein complex plays an important role in this process. However, the proteins that stabilize Ska-mediated kinetochore-microtubule attachment remain unknown. Here we show that microtubule plus-end tracking protein EB1 facilitates Ska localization on microtubules in vertebrate cells. EB1 depletion results in a significant reduction of Ska1 recruitment onto microtubules and defects in mitotic chromosome alignment, which is also reflected in computational modelling. Biochemical experiments reveal that EB1 interacts with Ska1, facilitates Ska1-microtubule attachment and together stabilizes microtubules. Structural studies reveal that EB1 either with Ska1 or Ska complex forms extended structures on microtubule lattice. Results indicate that EB1 promotes Ska association with K-fibres and facilitates kinetochore-microtubule attachment. They also implicate that in vertebrates, chromosome coupling to dynamic microtubules could be mediated through EB1-Ska extended structures. PMID:27225956

  15. EB1 regulates attachment of Ska1 with microtubules by forming extended structures on the microtubule lattice

    PubMed Central

    Thomas, Geethu E.; Bandopadhyay, K.; Sutradhar, Sabyasachi; Renjith, M. R.; Singh, Puja; Gireesh, K. K.; Simon, Steny; Badarudeen, Binshad; Gupta, Hindol; Banerjee, Manidipa; Paul, Raja; Mitra, J.; Manna, Tapas K.

    2016-01-01

    Kinetochore couples chromosome movement to dynamic microtubules, a process that is fundamental to mitosis in all eukaryotes but poorly understood. In vertebrates, spindle-kinetochore-associated (Ska1–3) protein complex plays an important role in this process. However, the proteins that stabilize Ska-mediated kinetochore-microtubule attachment remain unknown. Here we show that microtubule plus-end tracking protein EB1 facilitates Ska localization on microtubules in vertebrate cells. EB1 depletion results in a significant reduction of Ska1 recruitment onto microtubules and defects in mitotic chromosome alignment, which is also reflected in computational modelling. Biochemical experiments reveal that EB1 interacts with Ska1, facilitates Ska1-microtubule attachment and together stabilizes microtubules. Structural studies reveal that EB1 either with Ska1 or Ska complex forms extended structures on microtubule lattice. Results indicate that EB1 promotes Ska association with K-fibres and facilitates kinetochore-microtubule attachment. They also implicate that in vertebrates, chromosome coupling to dynamic microtubules could be mediated through EB1-Ska extended structures. PMID:27225956

  16. Lattice dynamics, electronic structure, and optical properties of LiBeSb: A hexagonal ABC-type hyperferroelectrics

    NASA Astrophysics Data System (ADS)

    Dai, Jian-Qing; Zhu, Jian-Hui; Xu, Jie-Wang

    2016-07-01

    The recently discovered hexagonal ABC-type hyperferroelectrics, in which the polarization persists in the presence of the depolarization filed, exhibit a variety of intriguing and potentially useful properties [Garrity et al., Phys. Rev. Lett. 112, 127601 (2014)]. For the existing prototype of LiBeSb, we present detailed first-principles calculations concerning the lattice dynamics, electronic structure, and optical properties. An unstable longitudinal optic mode in the high-symmetry structure and a large polarization of 0.5 C/m2 in the polar phase are reported, including the remarkable dependence of Born effective charges on structural distortion. Using the HSE06 hybrid functional, we predict that LiBeSb has a small band-gap of 1.5 eV and shows dominant asymmetric covalent bonding character. Importantly, we find that there are remarkable absorptions in the whole visible spectrum. These features, combined with the enhanced carrier mobility, make LiBeSb as well as the whole family of hexagonal ABC-type hyperferroelectrics as promising candidates for ferroelectric photovoltaic materials with large bulk photovoltaic effect in the visible spectrum.

  17. Lattice dynamics of crystals with tetragonal BaTiO3 structure

    NASA Astrophysics Data System (ADS)

    Freire, J. D.; Katiyar, R. S.

    1988-02-01

    A lattice-dynamical formalism using the rigid-ion model due to Born and Huang is applied to the ferroelectric crystals PbTiO3 and BaTiO3, in the tetragonal phase. The model includes short-range interactions of axially symmetric type between various ions in the primitive cell and long-range Coulomb interactions. The stability conditions are worked out in the manner described by Katiyar and are used to determine several first-order derivative potential constants for the crystals. The number of potential constants was further reduced by considering the variation of radial force constants with the ion-ion distance, as given by the exponential formalism of Born and Mayer. Zone-center phonons and a few of the low-frequency zone-boundary phonons were used for the nonlinear least-squares fitting. In general, we obtained excellent agreement between the calculated and observed frequencies. The resulting parameters showed that the short-range interaction between the nearest titanium and oxygen is approximately 1 order of magnitude stronger than the interactions between the lead and oxygen or between the oxygens. The calculations showed that the lowest transverse-optic mode of E symmetry in PbTiO3 has eigenvectors similar to those predicted by Last, whereas in BaTiO3 the ionic movement in the lowest optic E mode can be approximated by the description of Slater. The phonon dispersion curves for various directions of the wave vector q were computed. These results are in good agreement with the inelastic neutron measurements by Shirane et al. A calculation of the oblique phonons near the zone center is presented and compared with the available experimental data. These calculations show that the long-range Coulomb forces dominate the anisotropic forces in these crystals. A theoretical approach for computing the elastic, dielectric, and piezoelectric properties is presented and the proposed model applied for calculating these constants. The results are compared with the

  18. Scale-free coordination number disorder and multifractal size disorder in weighted planar stochastic lattice

    NASA Astrophysics Data System (ADS)

    Hassan, M. K.; Hassan, M. Z.; Pavel, N. I.

    2011-05-01

    The square lattice is perhaps the simplest cellular structure. In this work, however, we investigate the various structural and topological properties of the kinetic and stochastic counterpart of the square lattice and termed them as kinetic square lattice (KSL) and weighted planar stochastic lattice (WPSL) respectively. We find that WPSL evolves following several non-trivial conservation laws, n, where xi and yi are the length and width of the ith block. The KSL, on the other hand, evolves following only one conservation law, namely the total area, although one find three apparently different conserved integrals which effectively the total area. We show that one of the conserved quantity of the WPSL obtained either by setting n = 1 or n = 4 can be used to perform multifractal analysis. For instance, we show that if the ith block is populated with either pi ~ xi3 or pi ~ yi3 then the resulting distribution in the WPSL exhibits multifractality. Furthermore, we show that the dual of the WPSL, obtained by replacing each block with a node at its center and common border between blocks with an edge joining the two vertices, emerges as a scale-free network since its degree distribution exhibits power-law P(k) ~ k~γ with exponent γ = 5.66. It implies that the coordination number distribution of the WPSL is scale-free in character as we find that P(K) also describes the fraction of blocks having k neighbours.

  19. On the use of a hierarchical multi-level building block basis function scheme in periodic plasmonic structures

    NASA Astrophysics Data System (ADS)

    Zheng, X.; Valev, V. K.; Volskiy, V.; Vandenbosch, Guy A. E.; Moshchalkov, V. V.

    2014-05-01

    A Volumetric Method of Moments algorithm is applied to predict the plasmonic responses of chiral metamaterials. This algorithm is based on the use of a multi-level building block basis function scheme, in combination with a dedicated Kummer transformation in the calculation of periodic Green's functions. The validity of the algorithm is demonstrated by analyzing a Ninja Star periodic structure. A good agreement can be found between simulation and experiment.

  20. Investigation of defect structure of impurity-doped lithium niobate by combining thermodynamic constraints with lattice constant variations

    SciTech Connect

    Koyama, Chihiro; Nozawa, Jun Fujiwara, Kozo; Uda, Satoshi; Maeda, Kensaku

    2015-01-07

    The defect structures of impurity-doped congruent lithium niobates (c-LN) were determined for impurities with various valences, including divalent, trivalent, and tetravalent impurities, in a concentration range where antisite niobium (Nb{sub Li}) exists. On the basis of the “Li site vacancy model,” six kinds of defect structures in impurity-doped c-LN are possible. Using thermodynamic constraints, these can be narrowed down to two kinds. The first structure is that in which impurities, vacancies and Nb exist as defects in the Li site and no defects exist in the Nb site (structure A), described as ([Li{sub Li}] {sub 1-5x-jy}[Nb{sub Li}]{sub x}[M{sub Li}]{sub y}[V{sub Li}]{sub 4x+(j-1)y})[Nb{sub Nb}][O{sub O}] {sub 3} (V: vacancy, M: impurity, j: valence of impurity, x, y: compositional variable (≠0), Li/Nb = congruent ratio). ([Li{sub Li}{sup ×}] {sub 1-5x-2y}[Nb{sub Li}{sup ••••}]{sub x}[M{sub Li}{sup •}]{sub y}[V{sub Li}{sup ′}]{sub 4x+y})[Nb{sub Nb}{sup ×}][O{sub O}{sup ×}] {sub 3} is an example by the Kröger-Vink notation for divalent M. In the second structure, vacancies and Nb exist as defects in the Li site and impurities exist as defects in the Nb site (structure B), described as ([Li{sub Li}] {sub 1-5x-(j-5)y}[Nb{sub Li}]{sub x}[V{sub Li}]{sub 4x+(j-5)y})([Nb{sub Nb}] {sub 1-y}[M{sub Nb}]{sub y})[O{sub O}] {sub 3}. ([Li{sub Li}{sup ×}] {sub 1-5x+y}[Nb{sub Li}{sup ••••}]{sub x}[V{sub Li}{sup ′}]{sub 4x-y})([Nb{sub Nb}{sup ×}] {sub 1-y}[M{sub Nb}{sup ′}]{sub y})[O{sub O}{sup ×}] {sub 3} is an example for tetravalent M. Since the relationship between impurity concentration and lattice constants for structures A and B differs, the defect structures can be differentiated by analyzing lattice constant variations as a function of impurity concentration. The results show that the defect structure of divalent and trivalent impurity-doped c-LN is structure A and that of tetravalent impurity-doped c-LN is

  1. Block Copolymer Templates for Optical Materials and Devices

    NASA Astrophysics Data System (ADS)

    Urbas, Augustine; Martin, Maldovan; Carter, W. C.; Thomas, E. L.; Fasolka, Michael; Fraser, Cassandra

    2002-03-01

    Block copolymers can act as super-lattices for creating novel optical structures. We have fabricated block copolymer photonic crystals from one, two and three dimensionally periodic systems and have enhanced their dielectric properties towards creating complete 3D band gaps. By using carefully selected blends of linear and star block copolymers, we are able to create hierarchical blends which exhibit precise molecular positioning of fluorescent molecules. We are exploring these unique patterning capabilities of block copolymer systems for the formation of ordered arrays of optically active components within a photonic crystal. Precise location of both fluorescent and nonlinear components within block copolymer photonic crystals affords new opportunities for creating low threshold, upconverting and array lasers as well as optical modulators and other photonic devices.

  2. On the Grammar of Silence: The Structure of My Undocumented Immigrant Writer's Block

    ERIC Educational Resources Information Center

    Ledesma, Alberto

    2015-01-01

    In this reflective essay, Alberto Ledesma explores how being undocumented can produce a particular form of writer's block. He argues that there is a pattern of predictable silences and obfuscations inherent in all undocumented immigrant autobiographies that cannot be easily negotiated when undocumented students are asked to write about "their…

  3. The Structure of the TANF Block Grant. Welfare Reform and Beyond. Policy Brief.

    ERIC Educational Resources Information Center

    Weaver, R. Kent

    The 1996 welfare reform legislation replaced the Aid to Families with Dependent Children (AFDC) program with a new Temporary Assistance for Needy Families (TANF) block grant. This new program has a fixed funding level that is not altered by inflation or economic cycles or caseload size. Individual states' shares are based on the amount they…

  4. Block Copolymer Modified Epoxy Amine System for Reactive Rotational Molding: Structures, Properties and Processability

    NASA Astrophysics Data System (ADS)

    Lecocq, Eva; Nony, Fabien; Tcharkhtchi, Abbas; Gérard, Jean-François

    2011-05-01

    Poly(styrene-butadiene-methylmethacrylate) (SBM) and poly(methylmethacrylate-butyle-acrylate-methylmethacrylate) (MAM) triblock copolymers have been dissolved in liquid DGEBA epoxy resin which is subsequently polymerized by meta-xylene diamine (MXDA) or Jeffamine EDR-148. A chemorheology study of these formulations by plate-plate rheology and by thermal analysis has allowed to conclude that the addition of these copolymer blocks improve the reactive rotational moulding processability without affecting the processing time. Indeed, it prevents the pooling of the formulation at the bottom of the mould and a too rapid build up of resin viscosity of these thermosetting systems. The morphology of the cured blends examined by scanning electron microscopy (SEM) shows an increase of fracture surface area and thereby a potential increase of the toughness with the modification of epoxy system. Dynamic mechanical spectroscopy (DMA) and opalescence of final material show that the block PMMA, initially miscible, is likely to induce phase separation from the epoxy-amine matrix. Thereby, the poor compatibilisation between the toughener and the matrix has a detrimental effect on the tensile mechanical properties. The compatibilisation has to be increased to improve in synergy the processability and the final properties of these block copolymer modified formulations. First attempts could be by adapting the length and ratio of each block.

  5. Structure-property relationships in multilayered polymeric system and olefinic block copolymers

    NASA Astrophysics Data System (ADS)

    Khariwala, Devang

    diffusion. Subsequently, the oxygen permeability was directly related to the composition profile in each layer and changed as the interdiffusion proceeded. This methodology enabled the extraction of the mutual diffusion co-efficient, D, for the Nylon-6/EVOH system. The effect of comonomer content in EVOH on the mutual diffusion coefficient was also studied by comparing the kinetics of interdiffusion of Nylon-6 with two EVOHs containing 24 and 44 mole % ethylene. Chapter 3. Exciting new developments in polyolefin synthesis give rise to olefinic block copolymers with properties typical of thermoplastic elastomers. The block copolymers synthesized by chain shuttling technology consist of crystallizable ethylene-octene blocks with low comonomer content and high melting temperature (hard blocks), alternating with amorphous ethylene-octene blocks with high comonomer content and low glass transition temperature (soft blocks). This study describes the material science of these unique polymers as characterized by thermal analysis, X-ray diffraction, microscopy, and tensile deformation. The crystallizable blocks are long enough to form well-organized lamellar crystals with the orthorhombic unit cell and high melting temperature. The lamellae are organized into space-filling spherulites in all compositions even in copolymers with only 18 wt% hard block. The morphology is consistent with crystallization from a miscible melt. Crystallization of the hard blocks forces segregation of the noncrystallizable soft blocks into the interlamellar regions. Good separation of hard and soft blocks in the solid state is confirmed by distinct and separate beta- and alpha-relaxations in all the block copolymers. Compared to statistical ethylene-octene copolymers, the blocky architecture imparts a substantially higher crystallization temperature, a higher melting temperature and a better organized crystalline morphology, while maintaining a lower glass transition temperature. The differences between

  6. Mixing Energy Models in Genetic Algorithms for On-Lattice Protein Structure Prediction

    PubMed Central

    Rashid, Mahmood A.; Newton, M. A. Hakim; Hoque, Md. Tamjidul; Sattar, Abdul

    2013-01-01

    Protein structure prediction (PSP) is computationally a very challenging problem. The challenge largely comes from the fact that the energy function that needs to be minimised in order to obtain the native structure of a given protein is not clearly known. A high resolution 20 × 20 energy model could better capture the behaviour of the actual energy function than a low resolution energy model such as hydrophobic polar. However, the fine grained details of the high resolution interaction energy matrix are often not very informative for guiding the search. In contrast, a low resolution energy model could effectively bias the search towards certain promising directions. In this paper, we develop a genetic algorithm that mainly uses a high resolution energy model for protein structure evaluation but uses a low resolution HP energy model in focussing the search towards exploring structures that have hydrophobic cores. We experimentally show that this mixing of energy models leads to significant lower energy structures compared to the state-of-the-art results. PMID:24224180

  7. Magnetophonon resonance in multimode lattices and two-dimensional structures (DQW)

    NASA Astrophysics Data System (ADS)

    Ploch, D.; Sheregii, E.; Marchewka, M.; Tomaka, G.

    2007-12-01

    The experimental results obtained for the magneto-transport in the InGaAs/InAlAs double quantum wells (DQW) structures of two different shapes of wells are reported. The Magnetophonon Resonance (MPR) o was observed for both types of the structures at 77-125K temperatures in the pulsed magnetic field. Four kinds of LO-phonons are taken into account to interpret the MPR oscillations in DQW. The particularity of MPR in DQW is the great number Landau levels caused by SAS-splitting all electron states.

  8. Achirality in the low temperature structure and lattice modes of tris(acetylacetonate)iron(iii).

    PubMed

    Ellis, Thomas K; Kearley, Gordon J; Piltz, Ross O; Jayasooriya, Upali A; Stride, John A

    2016-05-10

    Tris(acetylacteonate) iron(iii) is a relatively ubiquitous mononuclear inorganic coordination complex. The bidentate nature of the three acetylacteonate ligands coordinating around a single centre inevitably leads to structural isomeric forms, however whether or not this relates to chirality in the solid state has been questioned in the literature. Variable temperature neutron diffraction data down to T = 3 K, highlights the dynamic nature of the ligand environment, including the motions of the hydrogen atoms. The Fourier transform of the molecular dynamics simulation based on the experimentally determined structure was shown to closely reproduce the low temperature vibrational density of states obtained using inelastic neutron scattering. PMID:27109447

  9. Structural characteristic and origin of intra-continental fold belt in the eastern Sichuan basin, South China Block

    NASA Astrophysics Data System (ADS)

    Li, Chuanxin; He, Dengfa; Sun, Yanpeng; He, Jinyou; Jiang, Zaixing

    2015-11-01

    The fold-and-thrust belt in the eastern Sichuan basin is represented by a series of subparallel chevron anticlines. Under the orogenic tectonic setting within the South China Block in Meso-Cenozoic period and the influence of the multi-layer detachment fault, the deformation of the thrust belt exhibits remarkably layered and large-scale intracontinental thrusting structural characteristics. In this paper, we focus on the structural geometry and deformational mechanisms using the latest two-dimensional (2D) and three-dimensional (3D) seismic reflection data in combination with well and outcrop data. The multi-layer detachment faults, especially the upper gypsum-bearing detachment in the Middle Triassic Jialingjiang Formation and lower detachment with gypsum or shale in the Lower-Middle Cambrian system, directly control the deformational styles of the study area. Interpretation of seismic sections indicates that the fold-and-thrust belt has various deformational styles during folding, including fault-propagation fold, fault-bend fold, and detachment fold with box-fold or pop-up structural geometry. Regional location and structural boundaries play significant roles in controlling the deformational styles, and distinct differences exist among the different anticlines. The Huayingshan anticline located at the front of the thrust belt shows intense structural deformation with northwestward thrusting direction and a relatively weak opposite southeastward thrusting. In addition, the anticlines exhibit structural differences along strike and the fold-and-thrust belt in the northern segment is influenced by the North China Block.

  10. Combining effective media and multi-phase methods of Lattice Boltzmann modelling for the characterisation of liquid-vapour dynamics in multi-length scale heterogeneous structural materials

    NASA Astrophysics Data System (ADS)

    McDonald, P. J.; Turner, M. N.

    2016-01-01

    The combination of the lattice Boltzmann Shan-Chen pseudo-potential method for multiphase fluids (Shan and Chen 1993 Phys. Rev. E 47 1815) and a grey or partial bounce back lattice Boltzmann algorithm for effective media (Walsh et al 2009 Comput. Geosci. 35 1186), is demonstrated for application to liquid-vapour fluid dynamics in porous media with porosity spanning a very wide range of length scales. Liquid / vapour distributions in cellular like structures with cell walls of reduced permeability are seen to follow expectation.

  11. Insight into nucleon structure from lattice calculations of moments of parton and generalized parton distributions

    SciTech Connect

    J.W. Negele; R.C. Brower; P. Dreher; R. Edwards; G. Fleming; Ph. Hagler; U.M. Heller; Th. Lippert; A.V.Pochinsky; D.B. Renner; D. Richards; K. Schilling; W. Schroers

    2004-04-01

    This talk presents recent calculations in full QCD of the lowest three moments of generalized parton distributions and the insight they provide into the behavior of nucleon electromagnetic form factors, the origin of the nucleon spin, and the transverse structure of the nucleon. In addition, new exploratory calculations in the chiral regime of full QCD are discussed.

  12. Lattice image studies on the intervariant boundary structure and substructure of Cu-Zn-Al 18R martensite

    NASA Astrophysics Data System (ADS)

    Adachi, Kenji; Perkins, Jeff

    1985-09-01

    The boundaries between 18R martensite plates in a Cu-Zn-Al alloy, which join martensite variani each plate group and are designated as the A:C and A:D type intervariant boundaries, have been studied in a lattice imaging mode. The details of the atomic configurations across these interfaces are discussed. It is found that the A:C boundary is a straight coherent twin boundary matching exactly the (128)18R planes of the adjoining martensite variant plates. The A:D boundary, although generally planar, does not match a particular crystallographic plane of a variant plate, but rather has a tendency to wander and form curved segments, except in the regions where occasional 2H structural faults internal to one of the variants, meet the 18R structure in the variant on the other side of the boundary Nonbasal stacking faults are observed as well, with a faulting plane, (128), which is crys tallographically equivalent to the A:C type intervariant plane. This nonbasal faulting is considered to be a consequence of cross-slipping of partial dislocations related to the basal plane faults.

  13. Lattice structures and electronic properties of MO/MoSe2 interface from first-principles calculations

    NASA Astrophysics Data System (ADS)

    Zhang, Yu; Tang, Fu-Ling; Xue, Hong-Tao; Lu, Wen-Jiang; Liu, Jiang-Fei; Huang, Min

    2015-02-01

    Using first-principles plane-wave calculations within density functional theory, we theoretically studied the atomic structure, bonding energy and electronic properties of the perfect Mo (110)/MoSe2 (100) interface with a lattice mismatch less than 4.2%. Compared with the perfect structure, the interface is somewhat relaxed, and its atomic positions and bond lengths change slightly. The calculated interface bonding energy is about -1.2 J/m2, indicating that this interface is very stable. The MoSe2 layer on the interface has some interface states near the Fermi level, the interface states are mainly caused by Mo 4d orbitals, while the Se atom almost have no contribution. On the interface, Mo-5s and Se-4p orbitals hybridize at about -6.5 to -5.0 eV, and Mo-4d and Se-4p orbitals hybridize at about -5.0 to -1.0 eV. These hybridizations greatly improve the bonding ability of Mo and Se atom in the interface. By Bader charge analysis, we find electron redistribution near the interface which promotes the bonding of the Mo and MoSe2 layer.

  14. Electronic structure and lattice dynamics at the interface of single layer FeSe and SrTiO3

    NASA Astrophysics Data System (ADS)

    Ahmed, Towfiq; Balatsky, Alexander; Zhu, Jian-Xin

    Recent discovery of high-temperature superconductivity with the superconducting energy gap opening at temperatures close to or above the liquid nitrogen boiling point in the single-layer FeSe grown on SrTiO3 has attracted significant interest. It suggests that the interface effects can be utilized to enhance the superconductivity. It has been shown recently that the coupling between the electrons in FeSe and vibrational modes at the interface play an important role. Here we report on a detailed study of electronic structure and lattice dynamics in the single-layer FeSe/SrTiO3 interface by using the state-of-art electronic structure method within the density functional theory. The nature of the vibrational modes at the interface and their coupling to the electronic degrees of freedom are analyzed. In addition, the effect of hole and electron doping in SrTiO3 on the electron-mode coupling strength is also considered. This work was carried out under the auspices of the National Nuclear Security Administration of the U.S. DOE at LANL under Contract No. DE-AC52-06NA25396, and was supported by the DOE Office of Basic Energy Sciences.

  15. Structure and lattice vibrations of Mg-Al spinel solid solution

    NASA Astrophysics Data System (ADS)

    Ishii, M.; Hiraishi, J.; Yamanaka, T.

    1982-05-01

    X-ray structure refinements have been made for nonstoichiometric (MgO · 3Al2O3) and stoichiometric Mg-Al spinels. Several structure variations with chemical composition have been observed and are discussed in relation to Al substitution in tetrahedral sites. Infrared reflection and Raman spectra of the single crystal of the nonstoichiometric spinel (MgO · 3Al2O3) have been measured and analyzed. The results obtained are compared with those reported for the stoichiometric sample. From the infrared and Raman frequencies reported for the stoichiometric Mg-Al spinel, which are partly complemented with our results, the effective ionic charges of the ions in MgAl2O4 have been estimated on the basis of the rigid ion model.

  16. Mechanically and structurally robust sulfonated block copolymer membranes for water purification applications

    NASA Astrophysics Data System (ADS)

    Yeo, J.; Kim, S. Y.; Kim, S.; Ryu, D. Y.; Kim, T.-H.; Park, M. J.

    2012-06-01

    The effective removal of ionic pollutants from contaminated water using negatively charged nanofiltration membranes is demonstrated. Block copolymers comprising polystyrene (PS) and partially hydrogenated polyisoprene (hPI) were synthesized by varying chain architectures. A one step procedure of cross-linking (hPI blocks) and sulfonation reactions (PS chains) was then carried out, which was revealed as an effective method to enhance mechanical integrity of membranes while hydrophilic sulfonated chains remain intact. In particular, the control of chain architecture allows us to create a synergetic effect on optimizing charge densities of the membrane, water permeability, and mechanical integrity under water purification conditions. The best performing membrane can almost completely (>99%) reject various divalent cations and also show NO3- rejection > 85% and Na+ rejection > 87%. Well defined nanostructures (tens of nanometers) as well as the periodically arranged water domains (a few nanometers) within hydrophilic phases of the hydrated membranes were confirmed by in situ neutron scattering experiments.

  17. Nanoporous Gyroid-Structured Epoxy from Block Copolymer Templates for High Protein Adsorbability.

    PubMed

    Wang, Xin-Bo; Lin, Tze-Chung; Hsueh, Han-Yu; Lin, Shih-Chieh; He, Xiao-Dong; Ho, Rong-Ming

    2016-06-28

    Nanoporous epoxy with gyroid texture is fabricated by using a nanoporous polymer with gyroid-forming nanochannels as a template for polymerization of epoxy. The nanoporous polymer template is obtained from the self-assembly of degradable block copolymer, polystyrene-b-poly(l-lactide) (PS-PLLA), followed by hydrolysis of PLLA blocks. Templated polymerization can be conducted under ambient conditions to create well-defined, bicontinuous epoxy networks in a PS matrix. By taking advantage of multistep curing of epoxy, well-ordered robust nanoporous epoxy can be obtained after removal of PS template, giving robust porous materials. The through-hole nanoporous epoxy in the film state can be used as a coated layer to enhance the adsorbability for both lysozyme and bovine serum albumin. PMID:27245380

  18. Pluronic-P105 PEO-PPO-PEO block copolymer in aqueous urea solutions. Micelle formation, structure, and microenvironment

    SciTech Connect

    Alexandridis, P.; Athanassiou, V.; Hatton, T.A.

    1995-07-01

    The effects of urea on the micellization properties of a poly(ethylene oxide)-block-poly(propylene oxide)-block-poly(ethylene oxide) (PEO-PPO-PEO) copolymer (commercially available as Pluronic P105) and on the structure and microenvironment of the micelles are reported. Urea increased the critical micelle concentration (cmc) and critical micelle temperature (cmt) of the PEO-PPO-PEO copolymer; the effect of urea on the cmt was more pronounced at low copolymer concentrations and diminished at concentrations of nearly 2.5%. The surface activity and the partial specific volume of the block copolymer decreased with an increase in the urea concentration, whereas the hydrodynamic radii of the copolymer micelles, determined using dynamic light scattering, remained unaffected by the presence of 4 M urea in the solution. The micropolarity in copolymer solutions in urea/water was probed as a function of temperature using the I{sub 1}/I{sub 3} intensity ratio of the pyrene vibrational fine structure recorded in fluorescence emission spectra; a small decrease in the micropolarity of the micelle core was observed in the presence of urea. The microviscosity in the micelle interior, estimated from the intramolecular excimer fluorescence of the hydrophobic probe bis(1-pyrenylmethyl) ether (dipyme), also exhibited a small decrease with an increase in the urea concentration. 80 refs., 8 figs.

  19. Adaptation of a Multi-Block Structured Solver for Effective Use in a Hybrid CPU/GPU Massively Parallel Environment

    NASA Astrophysics Data System (ADS)

    Gutzwiller, David; Gontier, Mathieu; Demeulenaere, Alain

    2014-11-01

    Multi-Block structured solvers hold many advantages over their unstructured counterparts, such as a smaller memory footprint and efficient serial performance. Historically, multi-block structured solvers have not been easily adapted for use in a High Performance Computing (HPC) environment, and the recent trend towards hybrid GPU/CPU architectures has further complicated the situation. This paper will elaborate on developments and innovations applied to the NUMECA FINE/Turbo solver that have allowed near-linear scalability with real-world problems on over 250 hybrid GPU/GPU cluster nodes. Discussion will focus on the implementation of virtual partitioning and load balancing algorithms using a novel meta-block concept. This implementation is transparent to the user, allowing all pre- and post-processing steps to be performed using a simple, unpartitioned grid topology. Additional discussion will elaborate on developments that have improved parallel performance, including fully parallel I/O with the ADIOS API and the GPU porting of the computationally heavy CPUBooster convergence acceleration module. Head of HPC and Release Management, Numeca International.

  20. On the efficiency of image completion methods for intra prediction in video coding with large block structures

    NASA Astrophysics Data System (ADS)

    Doshkov, Dimitar; Jottrand, Oscar; Wiegand, Thomas; Ndjiki-Nya, Patrick

    2013-02-01

    Intra prediction is a fundamental tool in video coding with hybrid block-based architecture. Recent investigations have shown that one of the most beneficial elements for a higher compression performance in high-resolution videos is the incorporation of larger block structures. Thus in this work, we investigate the performance of novel intra prediction modes based on different image completion techniques in a new video coding scheme with large block structures. Image completion methods exploit the fact that high frequency image regions yield high coding costs when using classical H.264/AVC prediction modes. This problem is tackled by investigating the incorporation of several intra predictors using the concept of Laplace partial differential equation (PDE), Least Square (LS) based linear prediction and the Auto Regressive model. A major aspect of this article is the evaluation of the coding performance in a qualitative (i.e. coding efficiency) manner. Experimental results show significant improvements in compression (up to 7.41 %) by integrating the LS-based linear intra prediction.

  1. Superconformal block quivers, duality trees and Diophantine equations

    NASA Astrophysics Data System (ADS)

    Hanany, Amihay; He, Yang-Hui; Sun, Chuang; Sypsas, Spyros

    2013-11-01

    We generalize previous results on = 1, (3 + 1)-dimensional superconformal block quiver gauge theories. It is known that the necessary conditions for a theory to be superconformal, i.e. that the beta and gamma functions vanish in addition to anomaly cancellation, translate to a Diophantine equation in terms of the quiver data. We re-derive results for low block numbers revealing an new intriguing algebraic structure underlying a class of possible superconformal fixed points of such theories. After explicitly computing the five block case Diophantine equation, we use this structure to reorganize the result in a form that can be applied to arbitrary block numbers. We argue that these theories can be thought of as vectors in the root system of the corresponding quiver and superconformality conditions are shown to associate them to certain subsets of imaginary roots. These methods also allow for an interpretation of Seiberg duality as the action of the affine Weyl group on the root lattice.

  2. Combining a popularity-productivity stochastic block model with a discriminative-content model for general structure detection

    NASA Astrophysics Data System (ADS)

    Chai, Bian-fang; Yu, Jian; Jia, Cai-yan; Yang, Tian-bao; Jiang, Ya-wen

    2013-07-01

    Latent community discovery that combines links and contents of a text-associated network has drawn more attention with the advance of social media. Most of the previous studies aim at detecting densely connected communities and are not able to identify general structures, e.g., bipartite structure. Several variants based on the stochastic block model are more flexible for exploring general structures by introducing link probabilities between communities. However, these variants cannot identify the degree distributions of real networks due to a lack of modeling of the differences among nodes, and they are not suitable for discovering communities in text-associated networks because they ignore the contents of nodes. In this paper, we propose a popularity-productivity stochastic block (PPSB) model by introducing two random variables, popularity and productivity, to model the differences among nodes in receiving links and producing links, respectively. This model has the flexibility of existing stochastic block models in discovering general community structures and inherits the richness of previous models that also exploit popularity and productivity in modeling the real scale-free networks with power law degree distributions. To incorporate the contents in text-associated networks, we propose a combined model which combines the PPSB model with a discriminative model that models the community memberships of nodes by their contents. We then develop expectation-maximization (EM) algorithms to infer the parameters in the two models. Experiments on synthetic and real networks have demonstrated that the proposed models can yield better performances than previous models, especially on networks with general structures.

  3. Lattice Cubes

    ERIC Educational Resources Information Center

    Parris, Richard

    2011-01-01

    Given a segment that joins two lattice points in R[superscript 3], when is it possible to form a lattice cube that uses this segment as one of its twelve edges? A necessary and sufficient condition is that the length of the segment be an integer. This paper presents an algorithm for finding such a cube when the prime factors of the length are…

  4. Heat flow, heat generation and crustal thermal structure of the northern block of the South Indian Craton

    NASA Technical Reports Server (NTRS)

    Gupta, Mohan L.; Sharma, S. R.; Sundar, A.

    1988-01-01

    Heat flow values and heat generation data calculated from the concentration of heat producing radioactive elements, U, Th and K in surface rocks were analyzed. The South Indian Craton according to Drury et al., can be divided into various blocks, separated by late Proterozoic shear belts. The northern block comprises Eastern and Western Dharwar Cratons of Rogers (1986), Naqvi and Rogers (1987) and a part of the South Indian granulite terrain up to a shear system occupying the Palghat-Cauvery low lands. The geothermal data analysis clearly demonstrates that the present thermal characteristics of the above two Archaean terrains of the Indian and Australian Shields are quite similar. Their crustal thermal structures are likely to be similar also.

  5. Heat flow, heat generation and crustal thermal structure of the northern block of the South Indian Craton

    NASA Astrophysics Data System (ADS)

    Gupta, Mohan L.; Sharma, S. R.; Sundar, A.

    Heat flow values and heat generation data calculated from the concentration of heat producing radioactive elements, U, Th and K in surface rocks were analyzed. The South Indian Craton according to Drury et al., can be divided into various blocks, separated by late Proterozoic shear belts. The northern block comprises Eastern and Western Dharwar Cratons of Rogers (1986), Naqvi and Rogers (1987) and a part of the South Indian granulite terrain up to a shear system occupying the Palghat-Cauvery low lands. The geothermal data analysis clearly demonstrates that the present thermal characteristics of the above two Archaean terrains of the Indian and Australian Shields are quite similar. Their crustal thermal structures are likely to be similar also.

  6. Band structure properties of (BGa)P semiconductors for lattice matched integration on (001) silicon

    SciTech Connect

    Hossain, Nadir; Sweeney, Stephen; Hosea, Jeff; Liebich, Sven; Zimprich, Martin; Volz, Kerstin; Stolz, Wolfgang; Kunert, Bernerdette

    2013-12-04

    We report the band structure properties of (BGa)P layers grown on silicon substrate using metal-organic vapour-phase epitaxy. Using surface photo-voltage spectroscopy we find that both the direct and indirect band gaps of (BGa)P alloys (strained and unstrained) decrease with Boron content. Our experimental results suggest that the band gap of (BGa)P layers up to 6% Boron is large and suitable to be used as cladding and contact layers in GaP-based quantum well heterostructures on silicon substrates.

  7. Modelling of crystal structure of cis-1,2,3,6 and 3,4,5,6-tetrahydrophthalic anhydrides using lattice energy calculations.

    PubMed

    Fredj, A Ben; Day, G M

    2015-08-01

    Lattice energy calculations using a model potential were performed to model the crystal structures of cis-1,2,3,6- and 3,4,5,6-tetrahydrophthalic (THP) anhydrides. The optimized molecular models using the DFT method at the B3LYP/6-31G** level were found consistent with the available experimental evidence and allowed all differences observed in crystal packing between cis-1,2,3,6- and 3,4,5,6-THP anhydrides to be reproduced. Calculations provide evidence for the presence of dipole-dipole C=O⋯C=O intermolecular interactions and support the idea that the molecules distort from their ideal geometries, improving packing in both crystals. The search for minima in the lattice energy of both crystals amongst the more common space groups with Z' = 1, using a simulated annealing crystal structure prediction procedure followed by lattice energy minimization showed that the observed structure of 3,4,5,6-THP anhydride (Z' = 2) is the thermodynamically most stable, and allowed us to justify why 3,4,5,6-THP anhydride crystallizes in such a complex structure with 16 molecules in the unit cell. The computational model was successful in predicting the second observed form at 173 K for cis-1,2,3,6-THP anhydride as a polymorph, and could predict several hypothetical structures with Z' = 1 that appear competitive with the observed structures. The results of phonon estimates of zero point intermolecular vibrational energy and entropy suggest that crystal structures of cis-1,2,3,6-THP anhydride cannot be predicted solely on the basis of lattice energy; factors other than thermodynamics favor the observed structures. PMID:26224602

  8. Lateral variation of crustal structure and composition in the Cathaysia block of South China and its geodynamic implications

    NASA Astrophysics Data System (ADS)

    Xia, Shaohong; Sun, Jinlong; Xu, Huilong; Yin, Jianping; Cao, Jinhe

    2016-04-01

    To clarify lateral variations in the crustal structure and composition of the Cathaysia block in South China which was affected by extensive and intensive Mesozoic and Cenozoic tectono-magmatic activities, we study the crustal thickness and Poisson's ratio in this region using the H-κ stacking method of teleseismic receiver functions. Our results show that the Poisson's ratio varies between 0.20 and 0.29 and the crustal thickness ranges from 26 to 34 km in the Cathaysia block. The crustal thickness and Poisson's ratio show considerable differences across the Lishui-Haifeng Fault. The Southeast Coast Magmatic Belt is characterized by Poisson's ratios > 0.25 and the crustal thickness of 28-33 km, reflecting obviously intermediate to mafic compositions. The southwestern part of the Cathaysia Folded Belt exhibits the crustal thickness of 27-30 km and Poisson's ratios < 0.25, reflecting a more felsic crust. However, the northeastern part of the Cathaysia Folded Belt is characterized by an almost flat Moho at a depth of ~31 km and a strong variation of Poisson's ratio from 0.22 to 0.27. The ESE-WNW trending boundary between the southwestern and northeastern parts of the Cathaysia Folded Belt closely coincides with a geosuture between two Precambrian microcontinents which exhibit different patterns of crustal evolution revealed by geochemical studies. The lateral variations in the crustal structure and composition of the Cathaysia block may reflect not only the lithological variations of the primitive crustal rocks but also significant effects of tectonism and magmatism on the interior of the Cathaysia block during the Meso-Cenozoic.

  9. Application of Powder Diffraction Methods to the Analysis of the Atomic Structure of Nanocrystals: The Concept of the Apparent Lattice Parameter (ALP)

    NASA Technical Reports Server (NTRS)

    Palosz, B.; Grzanka, E.; Gierlotka, S.; Stelmakh, S.; Pielaszek, R.; Bismayer, U.; Weber, H.-P.; Palosz, W.; Curreri, Peter A. (Technical Monitor)

    2002-01-01

    The applicability of standard methods of elaboration of powder diffraction data for determination of the structure of nano-size crystallites is analysed. Based on our theoretical calculations of powder diffraction data we show, that the assumption of the infinite crystal lattice for nanocrystals smaller than 20 nm in size is not justified. Application of conventional tools developed for elaboration of powder diffraction data, like the Rietveld method, may lead to erroneous interpretation of the experimental results. An alternate evaluation of diffraction data of nanoparticles, based on the so-called 'apparent lattice parameter' (alp) is introduced. We assume a model of nanocrystal having a grain core with well-defined crystal structure, surrounded by a surface shell with the atomic structure similar to that of the core but being under a strain (compressive or tensile). The two structural components, the core and the shell, form essentially a composite crystal with interfering, inseparable diffraction properties. Because the structure of such a nanocrystal is not uniform, it defies the basic definitions of an unambiguous crystallographic phase. Consequently, a set of lattice parameters used for characterization of simple crystal phases is insufficient for a proper description of the complex structure of nanocrystals. We developed a method of evaluation of powder diffraction data of nanocrystals, which refers to a core-shell model and is based on the 'apparent lattice parameter' methodology. For a given diffraction pattem, the alp values are calculated for every individual Bragg reflection. For nanocrystals the alp values depend on the diffraction vector Q. By modeling different a0tomic structures of nanocrystals and calculating theoretically corresponding diffraction patterns using the Debye functions we showed, that alp-Q plots show characteristic shapes which can be used for evaluation of the atomic structure of the core-shell system. We show, that using a simple

  10. A Neutron Study of the Structure and Lattice Dynamics of Single Crystal PZT

    NASA Astrophysics Data System (ADS)

    Gehring, Peter

    2011-03-01

    The outstanding piezoelectric properties of PbZr 1-x Ti x O3 (PZT) perovskite ceramics have long been exploited in numerous device applications, making PZT arguably the most technologically important ferroelectric material in use today. Efforts to understand the piezoelectric mechanism have inspired a plethora of structural studies spanning decades, but solving the PZT phase diagram has proven to be famously problematic because single crystals have not been available save for Zr- and Ti-rich compositions that lie very near the end members PbZr O3 and PbTi O3 , where the piezoelectricity is weakest. Thus, whereas PZT has been the subject of thousands of powder and ceramic investigations, no consensus regarding the crystal structures of PZT exists. We report the first neutron diffraction study of single-crystal PZT with compositions x = 0.325 and 0.460. Our data refute the thesis that the ferroelectric phases of PZT within this composition range, all of which are highly piezoelectric, are purely monoclinic (Cc or Cm). The broadening of certain Bragg peaks can be interpreted in terms of coexisting rhombohedral and monoclinic domains, whereby monoclinic order is enhanced by Ti-doping. This is consistent with the theoretical proposal that the tendency to form macroscopic monoclinic phases facilitates the mechanism of polarization rotation by reducing the energy required to reorient the electric polarization. Dispersions of the lowest energy TO and TA phonon modes were measured on a single crystal of PZT with x = 0.325 in the paraelectric phase at 650 K. The TO mode energy drops at small wave-vectors suggesting that it is a soft mode associated with the ferroelectric phase transition at 590 K. Evidence of a second soft-mode, corresponding to a phase transition at 370 K at the R-point, is provided based on the redistribution of spectral weight as a function of temperature.

  11. Structural evolution of the early Permian Nambucca Block (New England Orogen, eastern Australia) and implications for oroclinal bending

    NASA Astrophysics Data System (ADS)

    Shaanan, Uri; Rosenbaum, Gideon; Li, Pengfei; Vasconcelos, Paulo

    2014-07-01

    The Paleozoic to early Mesozoic southern New England Orogen of eastern Australia exhibits a remarkable ear-shaped curvature (orocline), but the geodynamic processes responsible for its formation are unclear. Oroclinal bending took place during the early Permian, simultaneously with the deposition of the rift-related Sydney, Gunnedah, and Bowen basins, which bound the oroclines to the west. The Nambucca Block is another early Permian rift basin, but it is situated in the core of the oroclinal structure. Here we present new stratigraphic, structural, and geochronological data from the Nambucca Block in an attempt to better understand its tectonic history and relationships to the formation of the oroclines. We recognized four phases of folding and associated structural fabrics (S1-4), with the second phase (S2) dated at 275-265 Ma by 40Ar/39Ar geochronology of muscovite. This age overlaps with independent constraints on the timing of oroclinal bending, suggesting that the earlier two phases of deformation in the Nambucca Block (F1 and F2) were associated with orocline formation. We propose that oroclinal bending involved three major stages. The first stage (<300 Ma) was associated with variations in rates of trench rollback and formation of rift basins in a hot extensional back-arc setting. This was followed by a second stage of oroclinal bending, possibly linked to dextral wrench faulting, which involved ~ N-S contraction (F1). Subsequent deformation at 275-265 Ma involved formation of nappe-style structures (F2). This phase of contractional deformation may have resulted from an increased plate coupling that was possibly linked to flat-slab subduction.

  12. Effect of lattice strain on structural and optical properties of ZnO nanorods grown by hydrothermal method

    NASA Astrophysics Data System (ADS)

    Gautam, Khyati; Singh, Inderpreet; Nirwal, Varun Singh; Singh, Joginder; Peta, Koteswara Rao; Bhatnagar, P. K.

    2016-05-01

    In this work, we have synthesized ZnO nanorods over ZnO seeds/ITO/glass substrate by the facile hydrothermal method. ZnO seeds are grown at different temperatures ranging from 150°C to 550°C in steps of 100°C. We have studied the effect of strain on the structural and optical properties of ZnOnanorods. It was observed that the growth temperature of seed layer has an influence over the lattice strain present in the nanorods. The as synthesized nanorods were characterized by scanning electron microscope (SEM), x-ray diffraction (XRD) and photoluminescence (PL). SEM images confirm the formation of dense arrays of vertically aligned nanorods on seeds which are grown at 350°C. In addition to this, XRD patterns reveal that these ZnO nanorods are preferentially oriented along (002) direction. The strain analysis based on the XRD results reveals that the minimum value of strain is obtained at 350°C which is attributed to the improved crystalline quality of the interface of seed layer and nanorods leading to their c-axis alignment and enhancement of ultraviolet emission as observed in the PL spectra.

  13. Phonon instability and self-organized structures in multilayer stacks of confined dipolar Bose-Einstein condensates in optical lattices

    NASA Astrophysics Data System (ADS)

    Köberle, Patrick; Wunner, Günter

    2009-12-01

    In calculations to date [D.-W. Wang and E. Demler, e-print arXiv:0812.1838; M. Klawunn and L. Santos, Phys. Rev. A 80, 013611 (2009)] of multilayer stacks of dipolar condensates, created in one-dimensional optical lattices, the condensates have been assumed to be two dimensional. In a real experiment, however, the condensates do not extend to infinity in the oblate direction, but have to be confined by a trap potential, too. By three-dimensional numerical simulations of this realistic experimental situation we find a crucial dependence of the phonon instability boundary on the number of layers. Moreover, near the boundary of the phonon instability, a variety of structured ground-state wave functions emerges, which may indicate the onset of a roton instability [S. Ronen, D. C. E. Bortolotti, and J. L. Bohn, Phys. Rev. Lett. 98, 030406 (2007); R. M. Wilson, S. Ronen, J. L. Bohn, and H. Pu, Phys. Rev. Lett. 100, 245302 (2008)]. We also consider the effect of a variable number of atoms per layer on the appearance of the phonon instability.

  14. Real structure of lattice matched GaAs-Fe3Si core-shell nanowires

    NASA Astrophysics Data System (ADS)

    Jenichen, B.; Hilse, M.; Herfort, J.; Trampert, A.

    2015-01-01

    GaAs nanowires and GaAs-Fe3Si core-shell nanowire structures were grown by molecular-beam epitaxy on oxidized Si(111) substrates and characterized by transmission electron microscopy (TEM) and X-ray diffraction (XRD). Ga droplets were formed on the oxide surface, and the semiconducting GaAs nanowires grew epitaxially via the vapor-liquid-solid mechanism as single-crystals from holes in the oxide film. We observed two stages of growth of the GaAs nanowires, first the regular growth and second the residual growth after the Ga supply was finished. The magnetic Fe3Si shells were deposited in an As-free chamber. They completely cover the GaAs cores although they consist of small grains. High-resolution TEM micrographs depict the differently oriented grains in the Fe3Si shells. Selected area diffraction of electrons and XRD gave further evidence that the shells are textured and not single crystals. Facetting of the shells was observed, which lead to thickness inhomogeneities of the shells.

  15. Effect of lattice anharmonicity in the structural phase transformation of Laves phase HfV2 alloy: A first-principles investigation

    SciTech Connect

    Krcmar, Maja; Fu, Chong Long

    2013-01-01

    First-principles theory was developed to study the structural phase transformations in the Laves phase HfV2 alloy. We explored the energy landscape and established the role of lattice anharmonicity underlying the structural phase transitions. Our approach is based on a phenomenological Landau theory for the structural phase transition and a mean-field approximation for the free energy. First-principles calculations were utilized to obtain the distortion energy as a function of relevant deformations, and to deduce parameters for constructing the free energy. Our result for the phase transition temperature of HfV2 is in good agreement with experiment. We find that the high-temperature cubic C15 phase is stabilized by the effect of lattice anharmonicity. The theory also predicts an anomalous increase in shear modulus with increasing temperature for systems where the anharmonicity is pronounced.

  16. Domain modeling and grid generation for multi-block structured grids with application to aerodynamic and hydrodynamic configurations

    NASA Technical Reports Server (NTRS)

    Spekreijse, S. P.; Boerstoel, J. W.; Vitagliano, P. L.; Kuyvenhoven, J. L.

    1992-01-01

    About five years ago, a joint development was started of a flow simulation system for engine-airframe integration studies on propeller as well as jet aircraft. The initial system was based on the Euler equations and made operational for industrial aerodynamic design work. The system consists of three major components: a domain modeller, for the graphical interactive subdivision of flow domains into an unstructured collection of blocks; a grid generator, for the graphical interactive computation of structured grids in blocks; and a flow solver, for the computation of flows on multi-block grids. The industrial partners of the collaboration and NLR have demonstrated that the domain modeller, grid generator and flow solver can be applied to simulate Euler flows around complete aircraft, including propulsion system simulation. Extension to Navier-Stokes flows is in progress. Delft Hydraulics has shown that both the domain modeller and grid generator can also be applied successfully for hydrodynamic configurations. An overview is given about the main aspects of both domain modelling and grid generation.

  17. Quaternary polymethacrylate-sodium alginate films: effect of alginate block structures and use for sustained release tablets.

    PubMed

    Pongjanyakul, Thaned; Khuathan, Natnicha

    2016-01-01

    The objectives in this study were to characterize quaternary polymethacrylate-sodium alginate (QPM-SA) films prepared using high G block or high M block SA (GSA or MSA, respectively), and to investigate the effects of QPM-SA ratios, film-coating levels and SA block structures on propranolol HCl (PPN) released from coated tablets. The results demonstrated that GSA and MSA shared a similar interaction mechanism with QPM. The QPM-GSA films had higher puncture strength than the QPM-MSA films in dry and wet states, whereas the % elongations were not different. The drug permeability of the QPM-GSA films was lower than that of the QPM-MSA films in both acidic and neutral media, but higher water uptake of the QPM-GSA films was found at neutral pH. Moreover, the QPM-MSA-coated tablets had a greater PPN release rate than the QPM-GSA-coated tablets, and drug release was dependent on the film-coating levels. In addition, the QPM-SA films at a ratio of 4:0.5 produced a stronger film and could sustain PPN release. These results indicate that the QPM-GSA films had greater film strength and lower drug permeability than the QPM-MSA films. Additionally, the QPM-SA films have a strong potential for use in sustained-release tablets. PMID:25757646

  18. Structured block copolymer thin film composites for ultra-high energy density capacitors

    NASA Astrophysics Data System (ADS)

    Samant, Saumil; Hailu, Shimelis; Grabowski, Christopher; Durstock, Michael; Raghavan, Dharmaraj; Karim, Alamgir

    2014-03-01

    Development of high energy density capacitors is essential for future applications like hybrid vehicles and directed energy weaponry. Fundamentally, energy density is governed by product of dielectric permittivity ɛ and breakdown strength Vbd. Hence, improvements in energy density are greatly reliant on improving either ɛ or Vbd or a combination of both. Polymer films are widely used in capacitors due to high Vbd and low loss but they suffer from very low permittivities. Composite dielectrics offer a unique opportunity to combine the high ɛ of inorganic fillers with the high Vbd of a polymer matrix. For enhancement of dielectric properties, it is essential to improve matrix-filler interaction and control the spatial distribution of fillers for which nanostructured block copolymers BCP act as ideal templates. We use Directed Self-assembly of block copolymers to rapidly fabricate highly aligned BCP-TiO2 composite nanostructures in thin films under dynamic thermal gradient field to synergistically combine the high ɛ of functionalized TiO2 and high Vbd of BCP matrix. The results of impact of BCP morphology, processing conditions and concentration of TiO2 on capacitor performance will be reported. U.S. Air Force of Scientific Research under contract FA9550-12-1-0306

  19. Polymer electrolyte membranes from fluorinated polyisoprene-block-sulfonated polystyrene: Membrane structure and transport properties

    SciTech Connect

    Sodeye, Akinbode; Huang, Tianzi; Gido, Samuel; Mays, Jimmy

    2011-01-01

    With a view to optimizing morphology and ultimately properties, membranes have been cast from relatively inexpensive block copolymer ionomers of fluorinated polyisoprene-block-sulfonated polystyrene (FISS) with various sulfonation levels, in both the acid form and the cesium neutralized form. The morphology of these membranes was characterized by transmission electron microscopy and ultra-small angle X-ray scattering, as well as water uptake, proton conductivity and methanol permeability within the temperature range from 20 to 60 C. Random phase separated morphologies were obtained for all samples except the cesium sample with 50 mol% sulfonation. The transport properties increased with increasing degree of sulfonation and temperature for all samples. The acid form samples absorbed more water than the cesium samples with a maximum swelling of 595% recorded at 60 C for the acid sample having 50 mol% sulfonation. Methanol permeability for the latter sample was more than an order of magnitude less than for Nafion 112 but so was the proton conductivity within the plane of the membrane at 20 C. Across the plane of the membrane this sample had half the conductivity of Nafion 112 at 60 C.

  20. Lattice dynamics and electronic structure of energetic solids LiN3 and NaN3: A first principles study

    NASA Astrophysics Data System (ADS)

    Ramesh Babu, K.; Vaitheeswaran, G.

    2013-10-01

    We report density functional theory calculations on the crystal structure, elastic, lattice dynamics and electronic properties of iso-structural layered monoclinic alkali azides, LiN3 and NaN3. The effect of van der Waals interactions on the ground- state structural properties is studied by using various dispersion corrected density functionals. Based on the equilibrium crystal structure, the elastic constants, phonon dispersion and phonon density of states of the compounds are calculated. The accurate energy band gaps are obtained by using the recently developed Tran Blaha-modified Becke Johnson (TB-mBJ) functional and found that both the azides are direct band gap insulators.

  1. Structural studies of postentry restriction factors reveal antiparallel dimers that enable avid binding to the HIV-1 capsid lattice

    PubMed Central

    Goldstone, David C.; Walker, Philip A.; Calder, Lesley J.; Coombs, Peter J.; Kirkpatrick, Joshua; Ball, Neil J.; Hilditch, Laura; Yap, Melvyn W.; Rosenthal, Peter B.; Stoye, Jonathan P.; Taylor, Ian A.

    2014-01-01

    Restriction factors (RFs) form important components of host defenses to retroviral infection. The Fv1, Trim5α, and TrimCyp RFs contain N-terminal dimerization and C-terminal specificity domains that target assembled retroviral capsid (CA) proteins enclosing the viral core. However, the molecular detail of the interaction between RFs and their CA targets is unknown. Therefore, we have determined the crystal structure of the B-box and coiled-coil (BCC) region from Trim5α and used small-angle X-ray scattering to examine the solution structure of Trim5α BCC, the dimerization domain of Fv1 (Fv1Ntd), and the hybrid restriction factor Fv1Cyp comprising Fv1NtD fused to the HIV-1 binding protein Cyclophilin A (CypA). These data reveal that coiled-coil regions of Fv1 and Trim5α form extended antiparallel dimers. In Fv1Cyp, two CypA moieties are located at opposing ends, creating a molecule with a dumbbell appearance. In Trim5α, the B-boxes are located at either end of the coiled-coil, held in place by interactions with a helical motif from the L2 region of the opposing monomer. A comparative analysis of Fv1Cyp and CypA binding to a preformed HIV-1 CA lattice reveals how RF dimerization enhances the affinity of interaction through avidity effects. We conclude that the antiparallel organization of the NtD regions of Fv1 and Trim5α dimers correctly positions C-terminal specificity and N-terminal effector domains and facilitates stable binding to adjacent CA hexamers in viral cores. PMID:24979782

  2. Structural studies of postentry restriction factors reveal antiparallel dimers that enable avid binding to the HIV-1 capsid lattice.

    PubMed

    Goldstone, David C; Walker, Philip A; Calder, Lesley J; Coombs, Peter J; Kirkpatrick, Joshua; Ball, Neil J; Hilditch, Laura; Yap, Melvyn W; Rosenthal, Peter B; Stoye, Jonathan P; Taylor, Ian A

    2014-07-01

    Restriction factors (RFs) form important components of host defenses to retroviral infection. The Fv1, Trim5α, and TrimCyp RFs contain N-terminal dimerization and C-terminal specificity domains that target assembled retroviral capsid (CA) proteins enclosing the viral core. However, the molecular detail of the interaction between RFs and their CA targets is unknown. Therefore, we have determined the crystal structure of the B-box and coiled-coil (BCC) region from Trim5α and used small-angle X-ray scattering to examine the solution structure of Trim5α BCC, the dimerization domain of Fv1 (Fv1Ntd), and the hybrid restriction factor Fv1Cyp comprising Fv1NtD fused to the HIV-1 binding protein Cyclophilin A (CypA). These data reveal that coiled-coil regions of Fv1 and Trim5α form extended antiparallel dimers. In Fv1Cyp, two CypA moieties are located at opposing ends, creating a molecule with a dumbbell appearance. In Trim5α, the B-boxes are located at either end of the coiled-coil, held in place by interactions with a helical motif from the L2 region of the opposing monomer. A comparative analysis of Fv1Cyp and CypA binding to a preformed HIV-1 CA lattice reveals how RF dimerization enhances the affinity of interaction through avidity effects. We conclude that the antiparallel organization of the NtD regions of Fv1 and Trim5α dimers correctly positions C-terminal specificity and N-terminal effector domains and facilitates stable binding to adjacent CA hexamers in viral cores. PMID:24979782

  3. "Pinning strategy": a novel approach for predicting the backbone structure in terms of protein blocks from sequence.

    PubMed

    De Brevern, A G; Etchebest, C; Benros, C; Hazout, S

    2007-01-01

    The description of protein 3D structures can be performed through a library of 3D fragments, named a structural alphabet. Our structural alphabet is composed of 16 small protein fragments of 5 C alpha in length, called protein blocks (PBs). It allows an efficient approximation of the 3D protein structures and a correct prediction of the local structure. The 72 most frequent series of 5 consecutive PBs, called structural words (SWs)are able to cover more than 90% of the 3D structures. PBs are highly conditioned by the presence of a limited number of transitions between them. In this study, we propose a new method called "pinning strategy" that used this specific feature to predict long protein fragments. Its goal is to define highly probable successions of PBs. It starts from the most probable SW and is then extended with overlapping SWs. Starting from an initial prediction rate of 34.4%, the use of the SWs instead of the PBs allows a gain of 4.5%. The pinning strategy simply applied to the SWs increases the prediction accuracy to 39.9%. In a second step, the sequence-structure relationship is optimized, the prediction accuracy reaches 43.6%. PMID:17426380

  4. Gene structure variation in segmental duplication block C of human chromosome 7q 11.23 during primate evolution.

    PubMed

    Kim, Yun-Ji; Ahn, Kung; Gim, Jeong-An; Oh, Man Hwan; Han, Kyudong; Kim, Heui-Soo

    2015-12-01

    Segmental duplication, or low-copy repeat (LCR) event, occurs during primate evolution and is an important source of genomic diversity, including gain or loss of gene function. The human chromosome 7q 11.23 is related to the William-Beuren syndrome and contains large region-specific LCRs composed of blocks A, B, and C that have different copy numbers in humans and different primates. We analyzed the structure of POM121, NSUN5, FKBP6, and TRIM50 genes in the LCRs of block C. Based on computational analysis, POM121B created by a segmental duplication acquired a new exonic region, whereas NSUN5B (NSUN5C) showed structural variation by integration of HERV-K LTR after duplication from the original NSUN5 gene. The TRIM50 gene originally consists of seven exons, whereas the duplicated TRIM73 and TRIM74 genes present five exons because of homologous recombination-mediated deletion. In addition, independent duplication events of the FKBP6 gene generated two pseudogenes at different genomic locations. In summary, these clustered genes are created by segmental duplication, indicating that they show dynamic evolutionary events, leading to structure variation in the primate genome. PMID:26196062

  5. High holding voltage segmentation stacking silicon-controlled-rectifier structure with field implant as body ties blocking layer

    NASA Astrophysics Data System (ADS)

    Yen, Shiang-Shiou; Cheng, Chun-Hu; Lan, Yu-Pin; Chiu, Yu-Chien; Fan, Chia-Chi; Hsu, Hsiao-Hsuan; Chang, Shao-Chin; Jiang, Zhe-Wei; Hung, Li-Yue; Tsai, Chi-Chung; Chang, Chun-Yen

    2016-04-01

    High electrostatic discharge (ESD) protection robustness and good transient-induced latchup immunity are two important issues for high voltage integrate circuit application. In this study, we report a high-voltage-n-type-field (HVNF) implantation to act as the body ties blocking layer in segmented topology silicon-controlled-rectifier (SCR) structure in 0.11 µm 32 V high voltage process. This body ties blocking layer eliminate the elevated triggered voltage in segmented technique. Using a large resistance as shunt resistor in resistor assisted triggered SCRs stacking structure, the double snapback phenomenon is eliminate. The series SCR could be decoupled a sufficient voltage drop to turned-on when a very low current flow through the shunt resistor. The holding voltage and the failure current of 22 V and 3.4 A are achieved in the best condition of segmented topology SCR stacking structure, respectively. It improves the latchup immunity at high voltage ICs application. On the other hand, the triggered voltage almost keep the same value which is identical to SCR single cell without using segmented topology.

  6. Block scheduling and science education: A case study of structure and culture in a rural Georgia high school

    NASA Astrophysics Data System (ADS)

    Jordan, Miriam Mcelheney

    The purpose of this study was to contribute to the documentation and analysis of the effects of block scheduling on science education. The foundation of this case study is the ongoing innovation program called the Block-8 Schedule at a rural Georgia High School. The research extended from 1994 through 1998, allowing the collection of data during the planning and early implementation of the program. The effects of the program that are related to science education are interpreted in the context of the entire school restructuring effort. The program was developed by the faculty of the school to meet the identified needs for scheduling and innovative instruction. The result was an alternating day block schedule that was supported by inservice prior to and during the implementation. The program was also supported by efforts of the leadership team, the school's version of shared school governance. The result was a program that was well received by the staff, students, and community. After four years, satisfaction was still evident. Gains in student achievement were moderate. Findings indicate that the success realized by the program were related to the structural and cultural support provided by the school. Changes in science instruction particularly benefited from the extended ninety minute classes. The changes that occurred in the science classrooms were consistent with the goals of the national science standards. Although the gains in achievement were small to moderate, the methods used in teaching were compatible with the teaching standards of National Science Education Standards. The need for finding a fit between the goals of a reform effort and the culture and structure of the school has been overlooked in much of the science reform movement. This local reform, The Block-8 Schedule, which took into account the existing culture and structure of the school, provides a model on which other efforts at implementing science education reform could be based. This reform

  7. A Review of Nucleon Spin Calculations in Lattice QCD

    SciTech Connect

    Huey-Wen Lin

    2009-08-01

    We review recent progress on lattice calculations of nucleon spin structure, including the parton distribution functions, form factors, generalization parton distributions, and recent developments in lattice techniques.

  8. Phanerozoic polyorogenic deformation in southern Jiuling Massif, northern South China block: Constraints from structural analysis and geochronology

    NASA Astrophysics Data System (ADS)

    Chu, Yang; Lin, Wei

    2014-06-01

    The structure of the Jiuling Massif has been investigated in order to delineate the polyorogenic deformation and discuss its geodynamic evolution and orogenic mechanisms. Detailed structural analysis indicates that the D1 event is characterized by top-to-the NNW ductile shearing with pervasive foliation, and mineral and stretching lineation developed in the entire region. Compared with the D1 deformation, D2 structures are localized in ductile shear zones with subvertical foliation and subhorizontal E-W trending lineation, indicating a dextral ductile shearing. The D3 event, marked by folds and thrusts mainly in a brittle domain, modified the D1 structures by asymmetrical folds. The dominant D4 structures are gravitational folds and normal faults, corresponding to a later extension. Our new geochronological data suggest that the D1 event occurred between 465 and 380 Ma with D2 dextral shearing at the end of this Early Paleozoic orogen, and the D3 event has been constrained at 245-215 Ma. The final uplift of the Jiuling Massif by the D4 event can be correlated with the Late Mesozoic extension across the eastern South China block. Along with previous studies in the South China block, the structural pattern of the Jiuling Massif elucidates the influence of the Early Paleozoic and Early Mesozoic intracontinental belts triggered by repeated reactivation of the Jiangshan-Shaoxing Fault. Combined with deformation to the south, the Early Paleozoic belt shows a positive flower pattern, with opposing kinematics, rooted in the Jiangshan-Shaoxing Fault. During the Early Mesozoic, a general intracontinental belt was developed with uniform kinematics in both the Jiuling Massif and the Xuefengshan Belt, possibly resulted from the far-field effect of the Triassic NW-directed Paleo-Pacific subduction.

  9. Thermal Solitons in 1d and 2d Anharmonic Lattices - Solectrons and the Organization of Non-Linear Fluctuations in Long-Living Dynamical Structures

    NASA Astrophysics Data System (ADS)

    Velarde, M. G.; Ebeling, W.; Chetverikov, A. P.

    2013-01-01

    We study the thermal excitation of intrinsic localized modes in the form of solitons in 1d and 2d anharmonic lattices at moderately high temperatures. Such finite-amplitude fluctuations form long-living dynamical structures with life-time in the pico-second range thus surviving a relatively long time in comparison to other thermal fluctuations. Further we discuss the influence of such long-living fluctuations on the dynamics of added excess free electrons. The atomic lattice units are treated as quasi-classical objects interacting by Morse forces and stochastically moving according to Langevin equations. In 2d the atoms are initially organized in a triangular lattice. The electron distributions are in a first estimate represented by equilibrium adiabatic distributions in the actual polarization fields. Computer simulations show that in 2d systems such excitations are moving with supersonic velocities along lattice rows oriented with the cristallographic axes. By following the electron distributions we have also been able to study the excitations of solectron type (electron-soliton dynamic bound states) and estimate their life times.

  10. Site location of Al-dopant in ZnO lattice by exploiting the structural and optical characterisation of ZnO:Al thin films

    NASA Astrophysics Data System (ADS)

    Nakrela, A.; Benramdane, N.; Bouzidi, A.; Kebbab, Z.; Medles, M.; Mathieu, C.

    The zinc oxide thin films, highly transparent, doped aluminium were prepared on glass substrates by the reactive chemical spray method. The incorporation nature of Al atoms in the ZnO lattice was determined by X-ray diffraction and optical analyses. Indeed, for low doping ⩽2%, the results of X-ray spectra analysis show a simultaneous reduction of lattice parameters (a and c), this variation, which follows VEGARD's law, tends to indicate a substitution of Zn by Al. By against for doping >2% the increase in the lattice parameters thus the grain sizes, in accordance with the VEGARD's law can be explained by occupation of the interstitial sites by Al atoms. Beyond 4%, the material tends to get disorderly and the crystallites orientation is random. The studied optical properties show that the variation of the optical gap follows a law of the x3/2 form for x < 3% (x is the aluminium atom fraction incorporated in the ZnO lattice). The granular structure is fairly visible and some local growths are disrupted. The crystallite size at low enlargement is coherent with the XRD results.

  11. Structure and thermoelectric properties of the quaternary compound Cs2[PdCl4]I2 with ultralow lattice thermal conductivity

    NASA Astrophysics Data System (ADS)

    Li, Wenfeng; Yang, Gui

    2016-03-01

    We study the electronic structure and thermoelectric properties of Cs2[PdCl4]I2 with ultralow lattice thermal conductivity using first-principles calculations and the semi-classical Boltzmann transport theory. The coexistence of several ionic and covalent bonds in Cs2[PdCl4]I2 indicates a similar Zintl phase crystal structure. Cs2[PdCl4]I2 is an indirect-band semiconductor with high density of states near the valence band maximum, which leads to high Seebeck coefficients even at high carrier concentrations. The calculated transport properties of p-type Cs2[PdCl4]I2 are higher than that of the known high-performance thermoelectric material CuGaTe2. The combination of good transport properties and ultralow lattice thermal conductivity suggests that Cs2[PdCl4]I2 can be a promising p-type thermoelectric material.

  12. Structure of a pore-blocking toxin in complex with a eukaryotic voltage-dependent K+ channel

    PubMed Central

    Banerjee, Anirban; Lee, Alice; Campbell, Ernest; MacKinnon, Roderick

    2013-01-01

    Pore-blocking toxins inhibit voltage-dependent K+ channels (Kv channels) by plugging the ion-conduction pathway. We have solved the crystal structure of paddle chimera, a Kv channel in complex with charybdotoxin (CTX), a pore-blocking toxin. The toxin binds to the extracellular pore entryway without producing discernable alteration of the selectivity filter structure and is oriented to project its Lys27 into the pore. The most extracellular K+ binding site (S1) is devoid of K+ electron-density when wild-type CTX is bound, but K+ density is present to some extent in a Lys27Met mutant. In crystals with Cs+ replacing K+, S1 electron-density is present even in the presence of Lys27, a finding compatible with the differential effects of Cs+ vs K+ on CTX affinity for the channel. Together, these results show that CTX binds to a K+ channel in a lock and key manner and interacts directly with conducting ions inside the selectivity filter. DOI: http://dx.doi.org/10.7554/eLife.00594.001 PMID:23705070

  13. Impact of Lattice Mismatch and Stoichiometry on the Structure and Bandgap of (Fe,Cr)2O3 Epitaxial Thin Films

    SciTech Connect

    Kaspar, Tiffany C.; Chamberlin, Sara E.; Bowden, Mark E.; Colby, Robert J.; Shutthanandan, V.; Manandhar, Sandeep; Wang, Yong; Sushko, Petr; Chambers, Scott A.

    2014-03-13

    The structural properties of high-quality epitaxial (Fe1-xCrx)2O3 thin films are investigated across the composition range. Epitaxial films are deposited on a-Al2O3(0001) substrates by oxygen-plasma-assisted molecular beam epitaxy. Corundum (Fe1-xCrx)2O3 supercells relaxed by density functional theory confirm that the non-linear behavior of the bulk lattice parameters originates in the magnetic structure of the alloy films. High-resolution x-ray diffraction reveals the degree of epitaxial strain relaxation in the films, with Cr-rich films remaining partially strained to the Al2O3 substrate. For intermediate compositions, a lattice expansion and non-Poisson-like tetragonal distortion are found. Scanning transmission electron microscopy and electron energy loss spectroscopy reveal a columnar grain structure in the films, with uniform mixing of cations on the nanometer scale. Oxygen non-stoichiometry is quantified by non-Rutherford resonant elastic scattering measurements utilizing 3.04 MeV He+. Intermediate-composition films are found to be slightly over-stoichiometric, resulting in the observed lattice expansion. Cr-rich films, in contrast, appear to be slightly oxygen deficient. A model is proposed to explain these results based on the energetics of oxygen defect formation and rate of oxygen diffusion in the corundum lattice. Compressive biaxial strain is found to reduce the bandgap of epitaxial Cr2O3 relative to the bulk value. The relationships which are elucidated between epitaxial film structure and optical properties can be applied to bandgap optimization in the (Fe,Cr)2O3 system.

  14. Hands-On Exercise in Environmental Structural Geology Using a Fracture Block Model.

    ERIC Educational Resources Information Center

    Gates, Alexander E.

    2001-01-01

    Describes the use of a scale analog model of an actual fractured rock reservoir to replace paper copies of fracture maps in the structural geology curriculum. Discusses the merits of the model in enabling students to gain experience performing standard structural analyses. (DDR)

  15. Multifunctional imine-POSS as uncommon 3D nanobuilding blocks for supramolecular hybrid materials: synthesis, structural characterization, and properties.

    PubMed

    Janeta, Mateusz; John, Łukasz; Ejfler, Jolanta; Lis, Tadeusz; Szafert, Sławomir

    2016-08-01

    In this article, we report on the chemistry and the spectroscopic properties of well-defined imino-functionalized polyoctahedral oligomeric silsesquioxanes (imine-POSS) with various substitutions. Our efforts were mainly focused on side chains with sizable aryl groups possessing hydroxyl, nitro, and halide moieties. Such a choice enabled us to track their reduction abilities to secondary amine-POSS, tautomerization effects, and thermal properties. We also report for the first time the solid-state structures of five imino-functionalized cage-like octasilsesquioxanes. These structures provide unique examples of the complexities of three-dimensional packing motifs and their relationship with the assembly of tunable materials from nanobuilding blocks. PMID:27438046

  16. Progress in lattice QCD

    SciTech Connect

    Andreas S. Kronfeld

    2002-09-30

    After reviewing some of the mathematical foundations and numerical difficulties facing lattice QCD, I review the status of several calculations relevant to experimental high-energy physics. The topics considered are moments of structure functions, which may prove relevant to search for new phenomena at the LHC, and several aspects of flavor physics, which are relevant to understanding CP and flavor violation.

  17. Predicting human preferences using the block structure of complex social networks.

    PubMed

    Guimerà, Roger; Llorente, Alejandro; Moro, Esteban; Sales-Pardo, Marta

    2012-01-01

    With ever-increasing available data, predicting individuals' preferences and helping them locate the most relevant information has become a pressing need. Understanding and predicting preferences is also important from a fundamental point of view, as part of what has been called a "new" computational social science. Here, we propose a novel approach based on stochastic block models, which have been developed by sociologists as plausible models of complex networks of social interactions. Our model is in the spirit of predicting individuals' preferences based on the preferences of others but, rather than fitting a particular model, we rely on a Bayesian approach that samples over the ensemble of all possible models. We show that our approach is considerably more accurate than leading recommender algorithms, with major relative improvements between 38% and 99% over industry-level algorithms. Besides, our approach sheds light on decision-making processes by identifying groups of individuals that have consistently similar preferences, and enabling the analysis of the characteristics of those groups. PMID:22984533

  18. Chromatin structure is required to block transcription of the methylated herpes simplex virus thymidine kinase gene

    SciTech Connect

    Buschhausen, G.; Wittig, B.; Graessmann, M.; Graessmann, A.

    1987-03-01

    Inhibition of herpes simplex virus (HSV) thymidine kinase (TK) gene transcription (pHSV-106, pML-BPV-TK4) by DNA methylation is an indirect effect, which occurs with a latency period of approx. 8 hr microinjection of the DNA into TK/sup -/ rat 2 and mouse LTK/sup -/ cells. The authors have strong evidence that chromatin formation is critical for the transition of the injected DNA from methylation insensitivity to methylation sensitivity. Chromatin was reconstituted in vitro by using methylated and mock-methylated HSV TK DNA and purified chicken histone octamers. After microinjection, the methylated chromatin was always biologically inactive, as tested by autoradiography of the cells after incubation with (/sup 3/H)thymidine and by RNA dot blot analysis. However, in transformed cell lines, reactivation of the methylated chromatic occurred after treatment with 5-azacytidine. Furthermore, integration of the TK chromatin into the host genome is not required to block expression of the methylated TK gene. Mouse cells that contained the pML-BPV-TK4 chromatin permanently in an episomal state also did not support TK gene expression as long as the TK DNA remained methylated.

  19. Predicting Human Preferences Using the Block Structure of Complex Social Networks

    PubMed Central

    Guimerà, Roger; Llorente, Alejandro; Moro, Esteban; Sales-Pardo, Marta

    2012-01-01

    With ever-increasing available data, predicting individuals' preferences and helping them locate the most relevant information has become a pressing need. Understanding and predicting preferences is also important from a fundamental point of view, as part of what has been called a “new” computational social science. Here, we propose a novel approach based on stochastic block models, which have been developed by sociologists as plausible models of complex networks of social interactions. Our model is in the spirit of predicting individuals' preferences based on the preferences of others but, rather than fitting a particular model, we rely on a Bayesian approach that samples over the ensemble of all possible models. We show that our approach is considerably more accurate than leading recommender algorithms, with major relative improvements between 38% and 99% over industry-level algorithms. Besides, our approach sheds light on decision-making processes by identifying groups of individuals that have consistently similar preferences, and enabling the analysis of the characteristics of those groups. PMID:22984533

  20. Inelastic neutron scattering, lattice dynamics, and high-pressure phase stability of zircon-structured lanthanide orthophosphates

    SciTech Connect

    Bose, Preyoshi P.; Mittal, R; Chaplot, S L; Loong, C. K.; Boatner, Lynn A

    2010-01-01

    Inelastic neutron-scattering experiments and lattice-dynamical calculations are reported on a series of rareearth orthophosphates RPO4 R=Tm, Er, Ho, and Tb. The experimental phonon spectra for the compounds are in good agreement with our model calculations. The lattice-dynamical model is found useful for the calculation of various thermodynamic properties such as the lattice specific heat, thermal expansion, and equation of state of these compounds. The RPO4 compounds are known to transform to the scheelite body-centered tetragonal, I41 /a or monoclinic phase P21 /n at high pressures. Our calculations show that while the scheelite phase stabilizes at high pressure due to its lower volume, the monoclinic phase may occur as an intermediate phase depending on the ionic size of the R atom. The latter phase is stabilized at higher temperature at high pressure due to its high vibrational entropy. A pressure-temperature phase diagram is proposed.

  1. Structural diversity in hybrid vanadium(IV) oxyfluorides based on a common building block.

    PubMed

    Aidoudi, Farida H; Black, Cameron; Arachchige, Kasun S Athukorala; Slawin, Alexandra M Z; Morris, Russell E; Lightfoot, Philip

    2014-01-14

    There are only limited reports on vanadium(iv) oxyfluorides (VOFs) with extended crystal structures. Here we expand and enrich the list of existing VOFs with a series of 14 new materials "VOF-n (n = 1-14)" prepared using ionothermal and solvothermal synthesis methods. All of these materials arise from the condensation of a dimeric structural motif. These VOFs can be classified into three groups depending on their key structural features; layer structures: VOF-1"[HN2C7H6][V2O2F5]", VOF-2"[HN2C4H4][V2O2F5]", VOF-3"[HN2C3H4][V2O2F5]" and VOF-4"V2(N2C4H4)O2F4", ladder like structures: VOF-5"[NH4(HN2C3H4)][V2O2F6]", VOF-6"[K(HN2C3H4)][V2O2F6]", VOF-7"[HNH2CH2CH3][VOF3]", VOF-8"[HN2C7H6][VOF3]", VOF-9"[H2N2C4H6][V2O2F6]", VOF-10"β-RbVOF3", VOF-11"α-KVOF3", VOF-12"β-KVOF3", VOF-13"[H2(NH2)2(CH2)2][V2O2F6]", and a chain structure: VOF-14"[H2N2C6H12][V2O2F7]". The crystal structures of VOF-n are presented, and their synthetic and structural relationships are discussed. PMID:24129339

  2. Western closure of the Corinth Rift: Stratigraphy and structure of the Lakka fault block

    NASA Astrophysics Data System (ADS)

    Palyvos, Nikos; Ford, Mary; Mancini, Marco; Esu, Daniela; Girotti, Odoardo; Urban, Brigitte

    2013-04-01

    In the Corinth Gulf, seismicity is highest in the west, where the active Psathopyrgos-Neos Erineos-Aegion fault zone (PNEAFZ;30 km long, N dip) defines the south coast. To the south and SE the inactive early rift records N and NW migration of deformation since the Pliocene. When was the PNEAFZ initiated? How did it grow? What is the relevance of this fault zone within the full rift history? This paper presents new data for the onshore westernmost rift, indicating that it had a distinct early rifting history (Early to Middle Pleistocene) before being overprinted around 400 ka by the NW migrating Corinth rift. Two syn rift stratigraphic groups are recognised in the uplifted Lakka fault block in the footwall of the PNEAFZ. The youngest Galada group, comprises marine deposits and terraces that mainly document footwall uplift since initiation of the PNEAFZ at around 400-350 ka (Palyvos et al. 2010). The oldest sediments derived from the footwall of the Lakka fault are the 400-350 ka old Aravonitsa Gilbert delta (Palyvos et al. 2010), suggesting this fault is not significantly older than the PNEAFZ. The Galada group records a gradual eastward block tilting due to differential footwall uplift as the PNEAFZ propagated east. The underlying Profitis Ilias group, (pre 400 ka, < 600 m) is characterised by south and southeastward fining continental facies from coarse alluvial conglomerates in the immediate footwall of the Psathopyrgos fault (Rodini formation) passing east and south to fluvial sandstones and conglomerates (Salmoniko formation), to deltaic and shallow water sandstones interfingering with lacustrine marls, silts and fine sandstones with rare conglomerates and lignites (Synania formation). Faunal assemblages in the Synania formation indicate freshwater to brackish conditions with occasional marine levels and support an Early to Middle Pleistocene age. To the ESE, the Synania formation passes laterally and up into a 200 m succession of fine sandstones with rare

  3. Catastrophic vs gradual collapse of thin-walled nanocrystalline Ni hollow cylinders as building blocks of microlattice structures.

    PubMed

    Lian, Jie; Jang, Dongchan; Valdevit, Lorenzo; Schaedler, Tobias A; Jacobsen, Alan J; B Carter, William; Greer, Julia R

    2011-10-12

    Lightweight yet stiff and strong lattice structures are attractive for various engineering applications, such as cores of sandwich shells and components designed for impact mitigation. Recent breakthroughs in manufacturing enable efficient fabrication of hierarchically architected microlattices, with dimensional control spanning seven orders of magnitude in length scale. These materials have the potential to exploit desirable nanoscale-size effects in a macroscopic structure, as long as their mechanical behavior at each appropriate scale - nano, micro, and macro levels - is properly understood. In this letter, we report the nanomechanical response of individual microlattice members. We show that hollow nanocrystalline Ni cylinders differing only in wall thicknesses, 500 and 150 nm, exhibit strikingly different collapse modes: the 500 nm sample collapses in a brittle manner, via a single strain burst, while the 150 nm sample shows a gradual collapse, via a series of small and discrete strain bursts. Further, compressive strength in 150 nm sample is 99.2% lower than predicted by shell buckling theory, likely due to localized buckling and fracture events observed during in situ compression experiments. We attribute this difference to the size-induced transition in deformation behavior, unique to nanoscale, and discuss it in the framework of "size effects" in crystalline strength. PMID:21851060

  4. Hole growth in free-standing block copolymer films: does lamellar structure imitate a support?

    NASA Astrophysics Data System (ADS)

    Farrar, Matthew J.; Croll, Andrew B.; Dalnoki-Veress, Kari

    2007-03-01

    We will discuss how the lamellar structure of a symmetric polystyrene-poly (methyl methacrylate) diblock co-polymer can affect the hole formation of free-standing films. It is found that ordered films (with lamellae aligned parallel to the film surface) exhibit a dramatically enhanced stability over disordered films. This stability is shown to be directly related to the lamellar structure through atomic force microscopy and optical microscopy. Secondly we note how the rim structure of the holes in these two experiments is extremely different. In particular, the steep rims observed in the ordered samples show a striking similarity to holes grown in supported films, which is difficult to reconcile with current theory.

  5. Protein based Block Copolymers

    PubMed Central

    Rabotyagova, Olena S.; Cebe, Peggy; Kaplan, David L.

    2011-01-01

    Advances in genetic engineering have led to the synthesis of protein-based block copolymers with control of chemistry and molecular weight, resulting in unique physical and biological properties. The benefits from incorporating peptide blocks into copolymer designs arise from the fundamental properties of proteins to adopt ordered conformations and to undergo self-assembly, providing control over structure formation at various length scales when compared to conventional block copolymers. This review covers the synthesis, structure, assembly, properties, and applications of protein-based block copolymers. PMID:21235251

  6. Atomistic molecular dynamics simulations of the structure of symmetric Polyelectrolyte block copolymer micelle in salt-free aqueous solution

    NASA Astrophysics Data System (ADS)

    Chockalingam, Rajalakshmi; Natarajan, Upendra

    2014-03-01

    The structure of a symmetric polystyrene- b - poly(acrylic acid) (PS- b - PAA) micelle in salt-free aqueous solution as a function of degree-of-neutralization (or ionization, f) of the PAA is studied via explicit-atom-ion MD simulations, for the first time for a polyelectrolyte block copolymer in a polar solvent. Micelle size increases with fin agreement with experimental observations in literature, due to extension of PAA at higher ionization. Pair RDF's with respect to water oxygens show that corona-water interaction becomes stronger with f due to an increase in number density of carboxylate (COO-) groups on the chain. Water-PAA coordination (carboxylate O's) increases with ionization. H-bonding between PAA and water increases with f due to greater extent of corona-water affinity. With increase in f, atom and counter-ion ρ profiles confirm extension of corona blocks and micelle existing in the ``osmotic regime,'' and a decrease in scattering peak intensity, in agreement with neutron scattering experiments and mean-field theory in literature. Inter-chain distance in PS core is found to decrease with ionization. Macromolecular Simulation and Modeling Laboratory, Dept. of Chemical Engineering, Indian Institute of Technology Madras, Chennai 600036.

  7. Middle Jurassic Radiolaria from a siliceous argillite block in a structural melange zone near Viqueque, Timor Leste: Paleogeographic implications

    NASA Astrophysics Data System (ADS)

    Haig, David W.; Bandini, Alexandre Nicolas

    2013-10-01

    Thin-bedded siliceous argillite forming a large block within a structural melange zone at Viqueque, Timor Leste, has yielded a Middle Jurassic (late Bathonian-early Callovian) radiolarian assemblage belonging to Unitary Association Zone 7. Fifty-five species are recognized and illustrated, forming the most diverse radiolarian fauna yet documented from the Jurassic of Timor. The fauna shows little similarity in species content to the few other assemblages previously listed from the Middle or Late Jurassic of Timor, and also has few species in common with faunas known elsewhere in the region from Rotti, Sumatra, South Kalimantan, and Sula. Based on lithofacies similarities and age, the siliceous argillite succession in the melange block at Viqueque is included in the Noni Group originally described as the lower part of the Palelo Series in West Timor. In terms of lithofacies, the Noni Group is distinct from other stratigraphic units known in Timor. It may be associated with volcanic rocks but age relationships are uncertain, although some of the radiolarian cherts in the Noni Group in West Timor have been reported to include tuffaceous sediment. The deep-water character of the siliceous hemipelagite-pelagite facies, the probable volcanic association, and an age close to that of continental breakup in the region suggest deposition in a newly rifted Indian Ocean. In Timor's tectonostratigraphic classification scheme, the Noni Group is here placed in the "Indian Ocean Megasequence".

  8. Directing Hybrid Structures by Combining Self-Assembly of Functional Block Copolymers and Atomic Layer Deposition: A Demonstration on Hybrid Photovoltaics.

    PubMed

    Moshonov, Moshe; Frey, Gitti L

    2015-11-24

    The simplicity and versatility of block copolymer self-assembly offers their use as templates for nano- and meso-structured materials. However, in most cases, the material processing requires multiple steps, and the block copolymer is a sacrificial building block. Here, we combine a self-assembled block copolymer template and atomic layer deposition (ALD) of a metal oxide to generate functional hybrid films in a simple process with no etching or burning steps. This approach is demonstrated by using the crystallization-induced self-assembly of a rod-coil block copolymer, P3HT-b-PEO, and the ALD of ZnO. The block copolymer self-assembles into fibrils, ∼ 20 nm in diameter and microns long, with crystalline P3HT cores and amorphous PEO corona. The affinity of the ALD precursors to the PEO corona directs the exclusive deposition of crystalline ZnO within the PEO domains. The obtained hybrid structure possesses the properties desired for photovoltaic films: donor-acceptor continuous nanoscale interpenetrated networks. Therefore, we integrated the films into single-layer hybrid photovoltaics devices, thus demonstrating that combining self-assembly of functional block copolymers and ALD is a simple approach to direct desired complex hybrid morphologies. PMID:26523422

  9. Vibrational spectra and lattice thermal conductivity of kesterite-structured Cu2ZnSnS4 and Cu2ZnSnSe4

    NASA Astrophysics Data System (ADS)

    Skelton, Jonathan M.; Jackson, Adam J.; Dimitrievska, Mirjana; Wallace, Suzanne K.; Walsh, Aron

    2015-04-01

    Cu2ZnSnS4 (CZTS) is a promising material for photovoltaic and thermoelectric applications. Issues with quaternary semiconductors include chemical disorder (e.g., Cu-Zn antisites) and disproportionation into secondary phases (e.g., ZnS and Cu2SnS3). To provide a reference for the pure kesterite structure, we report the vibrational spectra—including both infra-red and Raman intensities—from lattice-dynamics calculations using first-principles force constants. Three-phonon interactions are used to estimate phonon lifetimes (spectral linewidths) and thermal conductivity. CZTS exhibits a remarkably low lattice thermal conductivity, competitive with high-performance thermoelectric materials. Transition from the sulfide to selenide (Cu2ZnSnSe4) results in softening of the phonon modes and an increase in phonon lifetimes.

  10. An Electronic Structure Approach to Charge Transfer and Transport in Molecular Building Blocks for Organic Optoelectronics

    NASA Astrophysics Data System (ADS)

    Hendrickson, Heidi Phillips

    A fundamental understanding of charge separation in organic materials is necessary for the rational design of optoelectronic devices suited for renewable energy applications and requires a combination of theoretical, computational, and experimental methods. Density functional theory (DFT) and time-dependent (TD)DFT are cost effective ab-initio approaches for calculating fundamental properties of large molecular systems, however conventional DFT methods have been known to fail in accurately characterizing frontier orbital gaps and charge transfer states in molecular systems. In this dissertation, these shortcomings are addressed by implementing an optimally-tuned range-separated hybrid (OT-RSH) functional approach within DFT and TDDFT. The first part of this thesis presents the way in which RSH-DFT addresses the shortcomings in conventional DFT. Environmentally-corrected RSH-DFT frontier orbital energies are shown to correspond to thin film measurements for a set of organic semiconducting molecules. Likewise, the improved RSH-TDDFT description of charge transfer excitations is benchmarked using a model ethene dimer and silsesquioxane molecules. In the second part of this thesis, RSH-DFT is applied to chromophore-functionalized silsesquioxanes, which are currently investigated as candidates for building blocks in optoelectronic applications. RSH-DFT provides insight into the nature of absorptive and emissive states in silsesquioxanes. While absorption primarily involves transitions localized on one chromophore, charge transfer between chromophores and between chromophore and silsesquioxane cage have been identified. The RSH-DFT approach, including a protocol accounting for complex environmental effects on charge transfer energies, was tested and validated against experimental measurements. The third part of this thesis addresses quantum transport through nano-scale junctions. The ability to quantify a molecular junction via spectroscopic methods is crucial to their

  11. Blocking Phonon Transport by Structural Resonances in Alloy-Based Nanophononic Metamaterials Leads to Ultralow Thermal Conductivity

    NASA Astrophysics Data System (ADS)

    Xiong, Shiyun; Sääskilahti, Kimmo; Kosevich, Yuriy A.; Han, Haoxue; Donadio, Davide; Volz, Sebastian

    2016-07-01

    Understanding the design rules to obtain materials that enable a tight control of phonon transport over a broad range of frequencies would aid major developments in thermoelectric energy harvesting, heat management in microelectronics, and information and communication technology. Using atomistic simulations we show that the metamaterials approach relying on localized resonances is very promising to engineer heat transport at the nanoscale. Combining designed resonant structures to alloying can lead to extremely low thermal conductivity in silicon nanowires. The hybridization between resonant phonons and propagating modes greatly reduces the group velocities and the phonon mean free paths in the low frequency acoustic range below 4 THz. Concurrently, alloy scattering hinders the propagation of high frequency thermal phonons. Our calculations establish a rationale between the size, shape, and period of the resonant structures, and the thermal conductivity of the nanowire, and demonstrate that this approach is even effective to block phonon transport in wavelengths much longer than the size and period of the surface resonant structures. A further consequence of using resonant structures is that they are not expected to scatter electrons, which is beneficial for thermoelectric applications.

  12. Blocking Phonon Transport by Structural Resonances in Alloy-Based Nanophononic Metamaterials Leads to Ultralow Thermal Conductivity.

    PubMed

    Xiong, Shiyun; Sääskilahti, Kimmo; Kosevich, Yuriy A; Han, Haoxue; Donadio, Davide; Volz, Sebastian

    2016-07-01

    Understanding the design rules to obtain materials that enable a tight control of phonon transport over a broad range of frequencies would aid major developments in thermoelectric energy harvesting, heat management in microelectronics, and information and communication technology. Using atomistic simulations we show that the metamaterials approach relying on localized resonances is very promising to engineer heat transport at the nanoscale. Combining designed resonant structures to alloying can lead to extremely low thermal conductivity in silicon nanowires. The hybridization between resonant phonons and propagating modes greatly reduces the group velocities and the phonon mean free paths in the low frequency acoustic range below 4 THz. Concurrently, alloy scattering hinders the propagation of high frequency thermal phonons. Our calculations establish a rationale between the size, shape, and period of the resonant structures, and the thermal conductivity of the nanowire, and demonstrate that this approach is even effective to block phonon transport in wavelengths much longer than the size and period of the surface resonant structures. A further consequence of using resonant structures is that they are not expected to scatter electrons, which is beneficial for thermoelectric applications. PMID:27447516

  13. A 3D multi-block structured version of the KIVA 2 code

    NASA Astrophysics Data System (ADS)

    Habachi, C.; Torres, A.

    A numerical procedure is developed in the KIVA 2 code for calculating flows in complex geometries. Those geometries consist of an arbitrary number of 3D secondary domains which are connected with any angle to a main region. In this procedure, the governing equations are discretized on a system of partial overlapping structured grids. Calculations are performed in the different meshes of the computation domain which are linked by a fully conservative algorithm. By this numerical technique, calculations in those geometries are possible with a reasonable number of inactive cells involved by a structured code like KIVA 2. This algorithm was validated on an 1D analytical case and a 2D experimental case. It was then used for modeling an industrial problem, a two stroke engine with ports and moving boundaries.

  14. Structural hierarchies define toughness and defect-tolerance despite simple and mechanically inferior brittle building blocks

    PubMed Central

    Sen, Dipanjan; Buehler, Markus J.

    2011-01-01

    Mineralized biological materials such as bone, sea sponges or diatoms provide load-bearing and armor functions and universally feature structural hierarchies from nano to macro. Here we report a systematic investigation of the effect of hierarchical structures on toughness and defect-tolerance based on a single and mechanically inferior brittle base material, silica, using a bottom-up approach rooted in atomistic modeling. Our analysis reveals drastic changes in the material crack-propagation resistance (R-curve) solely due to the introduction of hierarchical structures that also result in a vastly increased toughness and defect-tolerance, enabling stable crack propagation over an extensive range of crack sizes. Over a range of up to four hierarchy levels, we find an exponential increase in the defect-tolerance approaching hundred micrometers without introducing additional mechanisms or materials. This presents a significant departure from the defect-tolerance of the base material, silica, which is brittle and highly sensitive even to extremely small nanometer-scale defects. PMID:22355554

  15. Gln40 deamidation blocks structural reconfiguration and activation of SCF ubiquitin ligase complex by Nedd8

    PubMed Central

    Yu, Clinton; Mao, Haibin; Novitsky, Eric J.; Tang, Xiaobo; Rychnovsky, Scott D.; Zheng, Ning; Huang, Lan

    2015-01-01

    The full enzymatic activity of the cullin-RING ubiquitin ligases (CRLs) requires a ubiquitin-like protein (that is, Nedd8) modification. By deamidating Gln40 of Nedd8 to glutamate (Q40E), the bacterial cycle-inhibiting factor (Cif) family is able to inhibit CRL E3 activities, thereby interfering with cellular functions. Despite extensive structural studies on CRLs, the molecular mechanism by which Nedd8 Gln40 deamidation affects CRL functions remains unclear. We apply a new quantitative cross-linking mass spectrometry approach to characterize three different types of full-length human Cul1–Rbx1 complexes and uncover major Nedd8-induced structural rearrangements of the CRL1 catalytic core. More importantly, we find that those changes are not induced by Nedd8(Q40E) conjugation, indicating that the subtle change of a single Nedd8 amino acid is sufficient to revert the structure of the CRL catalytic core back to its unmodified form. Our results provide new insights into how neddylation regulates the conformation and activity of CRLs. PMID:26632597

  16. Ordered-bicontinuous-double-diamond structure in block copolymer/homopolymer blends

    NASA Astrophysics Data System (ADS)

    Takagi, Hideaki; Yamamoto, Katsuhiro; Okamoto, Shigeru

    2015-05-01

    The morphologies of the microdomain structures in polystyrene-polyisoprene (PS-PI) diblock copolymer and polyisoprene (PI) homopolymer blends were investigated by small-angle X-ray scattering. The PS-PI investigated in the present study has number-average molecular weight Mn= 29400 \\text{g/mol} and volume fraction of PI f{PI} = 0.33 , and PI has Mn =11400 . The weight fraction of added homopolymer was 0.17. We demonstrated that the existence of ordered-bicontinuous-double-diamond (OBDD) structure was explicitly identified in the PS-PI/PI blend by the scattering method. It was confirmed that OBDD microdomain changed to gyroid (Gyr) when the sample was heated, and the order-order transition between OBDD and Gyr thermo-reversibly occurred. The kinetics of the transformation between OBDD and Gyr was also investigated. In this study, the intermediate structure during the transition between OBDD and Gyr was not observed. A comparison between the rates of transformation revealed that the rate of the OBDD to Gyr transformation is faster than that of the Gyr to OBDD.

  17. Aurelin, a novel antimicrobial peptide from jellyfish Aurelia aurita with structural features of defensins and channel-blocking toxins.

    PubMed

    Ovchinnikova, Tatiana V; Balandin, Sergey V; Aleshina, Galina M; Tagaev, Andrey A; Leonova, Yulia F; Krasnodembsky, Eugeny D; Men'shenin, Alexander V; Kokryakov, Vladimir N

    2006-09-22

    A novel 40-residue antimicrobial peptide, aurelin, exhibiting activity against Gram-positive and Gram-negative bacteria, was purified from the mesoglea of a scyphoid jellyfish Aurelia aurita by preparative gel electrophoresis and RP-HPLC. Molecular mass (4296.95 Da) and complete amino acid sequence of aurelin (AACSDRAHGHICESFKSFCKDSGRNGVKLRANCKKTCGLC) were determined. Aurelin has six cysteines forming three disulfide bonds. The total RNA was isolated from the jellyfish mesoglea, RT-PCR and cloning were performed, and cDNA was sequenced. A 84-residue preproaurelin contains a putative signal peptide (22 amino acids) and a propiece of the same size (22 amino acids). Aurelin has no structural homology with any previously identified antimicrobial peptides but reveals partial similarity both with defensins and K+ channel-blocking toxins of sea anemones and belongs to ShKT domain family. PMID:16890198

  18. The effect of block-copolymer structures on the polymeric liquid-liquid interface: Molecular Dynamic Study

    NASA Astrophysics Data System (ADS)

    Ryu, Jiho; Lee, Won Bo; Kim, Bumjoon

    2014-03-01

    The change of free energy caused by different morphology of surfactants (block- and grafted-copolymers) in the biphasic system, is investigated by molecular dynamic simulations. We studied two different structures of surfactants. Type 1 is a diblock-copolymer surfactant composed with 60 monomers(30 A beads and 30 B beads). Type 2 is a grafted-copolymer surfactant of which two side chains composed of, respectively, 15 B monomers, are attached to main back bone chain composed of 30 A monomers. All simulations were performed in the NVT ensemble at 373K. Free energy are computed by thermodynamic integration from the coupled state to the uncoupled state where the surfactant does not interact with the biphasic system. In addition, we discuss various effects such as stiffness of polymers. Chemical and Biomolecular Engineering, Sogang University, Seoul, South Korea, Corresponding author.

  19. A study of the structure of the crystalline bacterial biofilms that can encrust and block silver Foley catheters.

    PubMed

    Morgan, Sheridan D; Rigby, Deborah; Stickler, David J

    2009-04-01

    The aim of this study was to examine the structure of the crystalline bacterial biofilms that encrust and block silver/hydrogel-coated latex catheters. Scanning electron microscopy was used to examine the crystalline deposits that were found encrusting catheters obtained from six patients undergoing long-term catheterization in a community setting. Large populations of bacilli and cocci were seen on all catheters developing on a basal foundation layer of crystalline material. These observations show that in patients prone to catheter encrustation, crystalline material formed in the urine can cover the surfaces of silver catheters. Extensive bacterial biofilms then develop on the crystals, shielded from the underlying silver. It is suggested that if antimicrobials are to be incorporated into catheters to prevent encrustation, they must diffuse out from the catheter surface and reduce the viable cell populations of the urease producing bacteria that elevate the urinary pH and trigger crystal formation. PMID:19189089

  20. Population Blocks.

    ERIC Educational Resources Information Center

    Smith, Martin H.

    1992-01-01

    Describes an educational game called "Population Blocks" that is designed to illustrate the concept of exponential growth of the human population and some potential effects of overpopulation. The game material consists of wooden blocks; 18 blocks are painted green (representing land), 7 are painted blue (representing water); and the remaining…