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.
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.
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.
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
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
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
Arbitrary lattice symmetries via block copolymer nanomeshes
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
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.
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.
Lattice and continuum wavelets and the block renormalization group
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.
Nucleon Structure from Lattice QCD
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.
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
Lattice enclosure, cellar passage, main block, looking south. Functioning with ...
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
Optimal lattice-structured materials
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
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.
Nucleon Structure from Lattice QCD
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.
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.
The structure of a moving vortex lattice
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.
The effect of parent metal properties on the performance of Lattice Block Material{trademark}
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.
Localized structures in Kagome lattices
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.
Recent lattice QCD results on nucleon structure
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.
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.
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.
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
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.
Microscopic Observation of Pauli Blocking in Degenerate Fermionic Lattice Gases.
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
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.
Nucleon Structure from Dynamical Lattice QCD
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.
Nucleon Structure from Dynamical Lattice QCD
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.
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.
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.…
Hexagonal structure of baby Skyrmion lattices
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.
On lattice protein structure prediction revisited.
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
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.
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).
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).
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.
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.
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.
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).
Pawlak Algebra and Approximate Structure on Fuzzy Lattice
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
Bipart: Learning Block Structure for Activity Detection
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
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.
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.
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.
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.
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
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).
Ab initio Hadron structure from lattice QCD
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.
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
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.
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.
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.
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.
Lattice-structures and constructs with designed thermal expansion coefficients
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.
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.
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
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.
X , Y , and Z waves: extended structures in nonlinear lattices.
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
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.
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.
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.
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.
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.
Ab initio nuclear structure from lattice effective field theory
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.
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.
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.
Credit BG. Southeast and northeast facades of concrete block structure ...
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
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.
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.
Nucleon Structure and hyperon form factors from lattice QCD
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).
Nucleon Structure and Hyperon Form Factors from Lattice QCD.
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).
Lattice investigation of nucleon structure at light quark masses
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.
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.
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.
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.
Local atomic arrangements and lattice distortions in layered Ge-Sb-Te crystal structures.
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
Local atomic arrangements and lattice distortions in layered Ge-Sb-Te crystal structures
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
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.
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.
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.
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.
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.
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).
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.
Identifying block structure in the Pacific Northwest, USA
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.
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.
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…
Functionalised Clathrochelate Complexes--New Building Blocks for Supramolecular Structures.
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
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.
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.
Synthesis and structure-activity relationships of neuromuscular blocking agents.
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
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.
Credit BG. Southwest and southeast facades of concrete block structure ...
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
Spectral and structural stability properties of charged particle dynamics in coupled lattices
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.
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.
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
Thresholds of surface codes on the general lattice structures suffering biased error and loss
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.
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.
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
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.
Spring-Block Model Reveals Region-Like Structures
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
Spring-block model reveals region-like structures.
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
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
Electrically Tunable Soft-Solid Block Copolymer Structural Color.
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
Modification of nanofibrillated cellulose using amphiphilic block-structured galactoglucomannans.
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
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.
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.
Impact of lattice distortion and electron doping on α-MoO3 electronic structure
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
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.
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.
Lattice Matching (LM)—Prevention of Inadvertent Duplicate Publications of Crystal Structures
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.
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.
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.
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.
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.
Correlations between designability and various structural characteristics of protein lattice models.
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
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.
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
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.
Apodized structures for the integration of defect sites into photonic lattices
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.
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.
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.
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.
Direct observation of Σ7 domain boundary core structure in magnetic skyrmion lattice.
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
Direct observation of Σ7 domain boundary core structure in magnetic skyrmion lattice
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
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.
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.
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.
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
Parallel Block Structured Adaptive Mesh Refinement on Graphics Processing Units
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.
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.
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.
Vortex lattice structures in YNi{sub 2}B{sub 2}C
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.
Emergent structure in a dipolar Bose gas in a one-dimensional lattice
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.
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.
Crystal lattice and band structure of the intermediate high-pressure phase of PbSe.
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
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
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.
Large-scale, Exhaustive Lattice-based Structural Auditing of SNOMED CT
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
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.
Magnetic structure of light nuclei from lattice QCD
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
Magnetic structure of light nuclei from lattice QCD
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
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.
Nuclear Physics from Lattice QCD: The Spectrum, Structure and Interactions of Hadrons
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.
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.
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 , β3H=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
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.
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).
High-Pressure Crystal Structure, Lattice Vibrations, and Band Structure of BiSbO4.
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
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.
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.
Lattice dynamics and electronic structure of mixed halofluoride scintillators under high pressure
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.
Nebulisation on a disposable array structured with phononic lattices.
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
Significant role of structural fractures in Ren-Qiu buried-block oil field, eastern China
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.
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.
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.
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
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.
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.
Computer simulation of fracture processes of concrete using mesolevel models of lattice structures
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.
Calcium sensitivity and myofilament lattice structure in titin N2B KO mice
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
A Firefly-Inspired Method for Protein Structure Prediction in Lattice Models
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
Crystal structure of human CRMP-4: correction of intensities for lattice-translocation disorder
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.
Nucleon structure in lattice QCD with dynamical domain-wall fermions quarks
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
NUCLEON STRUCTURE IN LATTICE QCD WITH DYNAMICAL DOMAIN--WALL FERMIONS QUARKS.
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
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.
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
Block-copolymer-induced structure formation in microemulsions
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.
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.
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.
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
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.
Enhanced hybrid search algorithm for protein structure prediction using the 3D-HP lattice model.
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
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
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.
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.
Structural implications of weak Ca2+ block in Drosophila cyclic nucleotide-gated channels.
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
Thin Filament Structure and the Steric Blocking Model.
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
Flow past an array of catalyst blocks with a honeycomb structure
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.
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.
Bayesian probabilistic approach for predicting backbone structures in terms of protein blocks.
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
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.
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
Making waves round a structured cloak: lattices, negative refraction and fringes
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
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.
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.
The Structural Disorder and Lattice Stability of (Ba,Sr)(Co,Fe)O3 Complex Perovskites
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.
Bi-crystallographic lattice structure directs grain boundary motion under shear stress
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
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.
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.
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.
Crystal structure of human CRMP-4: correction of intensities for lattice-translocation disorder
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
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
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.
Crystalline Structure in Thin Films of DEH-PPV Homopolymer And PPV-B-PI Rod-Coil Block Copolymers
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.
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
Block-structured adaptive mesh refinement - theory, implementation and application
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.
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
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.
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.
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.
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.
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.
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.
QuaBingo: A Prediction System for Protein Quaternary Structure Attributes Using Block Composition
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
Association and Structure of Thermo Sensitive Comblike Block Copolymers in Aqueous Solutions
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 .
QuaBingo: A Prediction System for Protein Quaternary Structure Attributes Using Block Composition.
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
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.
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
Towards composite spheres as building blocks for structured molecules.
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
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.
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.
Compressive behaviour of gyroid lattice structures for human cancellous bone implant applications.
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
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.
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.
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.
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
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.
Fast sparse matrix-vector multiplication by exploiting variable block structure
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.
Structural changes in block copolymer micelles induced by cosolvent mixtures
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.
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.
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.
Compositional and Structural Characterization by TEM of Lattice-Mismatched III-V Epilayers
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.
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.
Coincidence lattice model for the structure and energy of grain boundaries
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.
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
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.
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].
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.
Effect of surface attractive strength on structural transitions of a confined HP lattice protein
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.
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.
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.
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
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.
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
The Anopheles-midgut APN1 structure reveals a new malaria transmission-blocking vaccine epitope.
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
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
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.
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.
Ground-state structures and the random-state energy of the Madelung lattice
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.
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…
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.
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.
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"
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
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
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.
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.
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.