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Sample records for local chain order

  1. Localization protected quantum order

    NASA Astrophysics Data System (ADS)

    Nandkishore, Rahul

    2015-03-01

    Many body localization occurs in isolated quantum systems, usually with strong disorder, and is marked by absence of dissipation, absence of thermal equilibration, and a memory of the initial conditions that survives in local observables for arbitrarily long times. The many body localized regime is a non-equilibrium, strongly disordered, non-self averaging regime that presents a new frontier for quantum statistical mechanics. In this talk, I point out that there exists a vast zoo of correlated many body localized states of matter, which may be classified using familiar notions of spontaneous symmetry breaking and topological order. I will point out that in the many body localized regime, spontaneous symmetry breaking can occur even at high energy densities in one dimensional systems, and topological order can occur even without a bulk gap. I will also discuss the phenomenology of imperfectly isolated many body localized systems, which are weakly coupled to a heat bath. I will conclude with a brief discussion of how these phenomena may best be detected in experiments. Collaborators: David Huse, S.L. Sondhi, Arijeet Pal, Vadim Oganesyan, A.C. Potter, Sarang Gopalakrishnan, S. Johri, R.N. Bhatt.

  2. Vigorous thermal excitations in a double-tetrahedral chain of localized Ising spins and mobile electrons mimic a temperature-driven first-order phase transition

    NASA Astrophysics Data System (ADS)

    Gálisová, Lucia; Strečka, Jozef

    2015-02-01

    A hybrid spin-electron system defined on a one-dimensional double-tetrahedral chain, in which the localized Ising spin regularly alternates with two mobile electrons delocalized over a triangular plaquette, is exactly solved with the help of generalized decoration-iteration transformation. It is shown that a macroscopic degeneracy of ferromagnetic and ferrimagnetic ground states arising from chiral degrees of freedom of the mobile electrons cannot be lifted by a magnetic field in contrast to a macroscopic degeneracy of the frustrated ground state, which appears due to a kinetically driven frustration of the localized Ising spins. An anomalous behavior of all basic thermodynamic quantities can be observed on account of massive thermal excitations, which mimic a temperature-driven first-order phase transition from the nondegenerate frustrated state to the highly degenerate ferrimagnetic state at nonzero magnetic fields. A substantial difference in the respective degeneracies is responsible for an immense low-temperature peak of the specific heat and very abrupt (almost discontinuous) thermal variations of the entropy and sublattice magnetizations.

  3. Emerging magnetic order in platinum atomic contacts and chains

    PubMed Central

    Strigl, Florian; Espy, Christopher; Bückle, Maximilian; Scheer, Elke; Pietsch, Torsten

    2015-01-01

    The development of atomic-scale structures revealing novel transport phenomena is a major goal of nanotechnology. Examples include chains of atoms that form while stretching a transition metal contact or the predicted formation of magnetic order in these chains, the existence of which is still debated. Here we report an experimental study of the magneto-conductance (MC) and anisotropic MC with atomic-size contacts and mono-atomic chains of the nonmagnetic metal platinum. We find a pronounced and diverse MC behaviour, the amplitude and functional dependence change when stretching the contact by subatomic distances. These findings can be interpreted as a signature of local magnetic order in the chain, which may be of particular importance for the application of atomic-sized contacts in spintronic devices of the smallest possible size. PMID:25649440

  4. Many-body localization in infinite chains

    NASA Astrophysics Data System (ADS)

    Enss, T.; Andraschko, F.; Sirker, J.

    2017-01-01

    We investigate the phase transition between an ergodic and a many-body localized phase in infinite anisotropic spin-1 /2 Heisenberg chains with binary disorder. Starting from the Néel state, we analyze the decay of antiferromagnetic order ms(t ) and the growth of entanglement entropy Sent(t ) during unitary time evolution. Near the phase transition we find that ms(t ) decays exponentially to its asymptotic value ms(∞ ) ≠0 in the localized phase while the data are consistent with a power-law decay at long times in the ergodic phase. In the localized phase, ms(∞ ) shows an exponential sensitivity on disorder with a critical exponent ν ˜0.9 . The entanglement entropy in the ergodic phase grows subballistically, Sent(t ) ˜tα , α ≤1 , with α varying continuously as a function of disorder. Exact diagonalizations for small systems, on the other hand, do not show a clear scaling with system size and attempts to determine the phase boundary from these data seem to overestimate the extent of the ergodic phase.

  5. Spin and Chiral Orderings of Frustrated Quantum Spin Chains

    NASA Astrophysics Data System (ADS)

    Kaburagi, Makoto; Kawamura, Hikaru; Hikihara, Toshiya

    1999-10-01

    The ordering offrustrated S=1/2 and 1 XY and Heisenberg spin chains with the competing nearest- and next-nearest-neighbor antiferromagneticcouplings is studied by the exact diagonalization and density-matrix renormalization-group methods. It is found that theS=1 XY chain exhibits both gapless and gapped `chiral' phases characterizedby the spontaneous breaking of parity, in which thelong-range order parameter is a chirality, κi=SixSi+1y-SiySi+1x, whereas the spin correlation decays either algebraically or exponentially. Such chiral phases are not realized in the S=1/2 XY chainor in the Heisenberg chains.

  6. Finding local order in cellular systems

    NASA Astrophysics Data System (ADS)

    Schneck, Emanuel; Wagermaier, Wolfgang

    2017-01-01

    Specific local arrangements of molecules are the structural fingerprints of important biological processes in cells and tissues but difficult to access experimentally. In the recent work by Bernhardt et al (2017 New J. Phys. 19 013012) such order on the nanometer scale has been investigated by in situ correlation of fluorescence-based cell visualization and nano-focused x-ray diffraction. This approach enables selective diffraction analysis guided by fluorescence imaging and opens new perspectives for the investigation of ordered nanostructures in living matter such as fiber bundles, membrane architectures, and newly-formed biominerals.

  7. Universal quantum computation with ordered spin-chain networks

    SciTech Connect

    Tserkovnyak, Yaroslav; Loss, Daniel

    2011-09-15

    It is shown that anisotropic spin chains with gapped bulk excitations and magnetically ordered ground states offer a promising platform for quantum computation, which bridges the conventional single-spin-based qubit concept with recently developed topological Majorana-based proposals. We show how to realize the single-qubit Hadamard, phase, and {pi}/8 gates as well as the two-qubit controlled-not (cnot) gate, which together form a fault-tolerant universal set of quantum gates. The gates are implemented by judiciously controlling Ising exchange and magnetic fields along a network of spin chains, with each individual qubit furnished by a spin-chain segment. A subset of single-qubit operations is geometric in nature, relying on control of anisotropy of spin interactions rather than their strength. We contrast topological aspects of the anisotropic spin-chain networks to those of p-wave superconducting wires discussed in the literature.

  8. Spectral gaps and mode localization in Fibonacci chains of metal nanoparticles.

    PubMed

    Dal Negro, Luca; Feng, Ning-Ning

    2007-10-29

    In this paper we study the spectral, localization and dispersion properties of dipolar modes in quasi-periodically modulated nanoparticle chains based on the Fibonacci sequence. By developing a transfer matrix approach for the calculation of resonant frequencies, oscillation eigenvectors and integrated density of states (IDS) of spatially-modulated dipole chains, we demonstrate the presence of large spectral gaps and calculate the pseudo-dispersion diagram of Fibonacci plasmonic chains. The presence of plasmonic band-gaps and localized states in metal nanoparticle chains based on quasi-periodic order can have a large impact in the design and fabrication of novel nanophotonics devices.

  9. Building Higher-Order Markov Chain Models with EXCEL

    ERIC Educational Resources Information Center

    Ching, Wai-Ki; Fung, Eric S.; Ng, Michael K.

    2004-01-01

    Categorical data sequences occur in many applications such as forecasting, data mining and bioinformatics. In this note, we present higher-order Markov chain models for modelling categorical data sequences with an efficient algorithm for solving the model parameters. The algorithm can be implemented easily in a Microsoft EXCEL worksheet. We give a…

  10. Controlling chaos with localized heterogeneous forces in oscillator chains.

    PubMed

    Chacón, Ricardo

    2006-10-01

    The effects of decreasing the impulse transmitted by localized periodic pulses on the chaotic behavior of homogeneous chains of coupled nonlinear oscillators are studied. It is assumed that when the oscillators are driven synchronously, i.e., all driving pulses transmit the same impulse, the chains display chaotic dynamics. It is shown that decreasing the impulse transmitted by the pulses of the two free end oscillators results in regularization with the whole array exhibiting frequency synchronization, irrespective of the chain size. A maximum level of amplitude desynchrony as the pulses of the two end oscillators narrow is typically found, which is explained as the result of two competing universal mechanisms: desynchronization induced by localized heterogeneous pulses and oscillation death of the complete chain induced by drastic decreasing of the impulse transmitted by such localized pulses. These findings demonstrate that decreasing the impulse transmitted by localized external forces can suppress chaos and lead to frequency-locked states in networks of dissipative systems.

  11. Local structure in hard-sphere chain-molecule fluids

    NASA Astrophysics Data System (ADS)

    Wasti, Sambid; Taylor, Mark

    2012-04-01

    The conformation of a polymer chain in solvent is coupled to the local structure of the solvent environment. For hard-sphere systems, a monomeric solvent acts to compress a flexible hard-sphere-solute chain and, for a dense system, the local solvent structure is imprinted onto the chain. Here we use Monte Carlo simulation, including bond-rebridging moves, to study the size and conformation of a hard sphere chain in a hard-sphere solvent as a function of both solvent density and solvent diameter. We also study the structure of a hard-sphere-chain solute in a hard-sphere-chain solvent. In the case of a 5-mer chain in 5-mer solvent we show that the effects of solvent can be mapped to a set of two-body solvation potentials. Following our previous work on hard-sphere chains in monomeric solvent [1], we explore the application of these short chain potentials to the study of longer chain-molecule fluids. [4pt] [1] M.P. Taylor and S. Ichida, J. Polym. Sci. B: Polym. Phys. 45, 3319 (2007).

  12. Local structure in hard-sphere chain-molecule fluids

    NASA Astrophysics Data System (ADS)

    Wasti, Sambid; Taylor, Mark

    2011-10-01

    The conformation of a polymer chain in solvent is coupled to the local structure of the solvent environment. For hard-sphere systems, a monomeric solvent acts to compress a flexible hard-sphere-solute chain and, for a dense system, the local solvent structure is imprinted onto the chain. Here we use Monte Carlo simulation, including bond-rebridging moves, to study the size and conformation of a hard sphere chain in a hard-sphere solvent as a function of both solvent density and solvent diameter. We also study the structure of a hard-sphere-chain solute in a hard-sphere-chain solvent. In the case of a 5-mer chain in 5-mer solvent we show that the effects of solvent can be mapped to a set of two-body solvation potentials. Following our previous work on hard-sphere chains in monomeric solvent [1], we explore the application of these short chain potentials to the study of longer chain-molecule fluids. [4pt] [1] M.P. Taylor and S. Ichida, J. Polym. Sci. B: Polym. Phys. 45, 3319 (2007).

  13. Community-local homology of force chains in granular materials

    NASA Astrophysics Data System (ADS)

    Giusti, Chad; Owens, Eli; Daniels, Karen; Bassett, Danielle

    2015-03-01

    The development of robust quantitative measurements of the structure of force chains in granular materials remains an open problem. Recent work of Bassett, et. al. applies community detection algorithms to extract subnetworks of strongly interacting particles, and then computes geometric measures of these networks to characterize local branching. Separately, Kramar, et. al. apply persistent homology to extract robust global signatures of chains in terms of their Betti numbers. Here, we investigate a hybrid of these two approaches, computing low-dimensional persistent homology of the clique complexes of communities in force-chain graphs. Such invariants measure the tendency of core chain sections to branch while remaining insensitive to the presence of tightly-packed collections of particles, thus making them natural candidates for both local and global stability analysis.

  14. Topological quantum order: Stability under local perturbations

    SciTech Connect

    Bravyi, Sergey; Hastings, Matthew B.; Michalakis, Spyridon

    2010-09-15

    We study zero-temperature stability of topological phases of matter under weak time-independent perturbations. Our results apply to quantum spin Hamiltonians that can be written as a sum of geometrically local commuting projectors on a D-dimensional lattice with certain topological order conditions. Given such a Hamiltonian H{sub 0}, we prove that there exists a constant threshold {epsilon}>0 such that for any perturbation V representable as a sum of short-range bounded-norm interactions, the perturbed Hamiltonian H=H{sub 0}+{epsilon}V has well-defined spectral bands originating from low-lying eigenvalues of H{sub 0}. These bands are separated from the rest of the spectra and from each other by a constant gap. The band originating from the smallest eigenvalue of H{sub 0} has exponentially small width (as a function of the lattice size). Our proof exploits a discrete version of Hamiltonian flow equations, the theory of relatively bounded operators, and the Lieb-Robinson bound.

  15. Local Chain Segregation and Entanglements in a Confined Polymer Melt

    NASA Astrophysics Data System (ADS)

    Lee, Nam-Kyung; Diddens, Diddo; Meyer, Hendrik; Johner, Albert

    2017-02-01

    The reptation mechanism, introduced by de Gennes and Edwards, where a polymer diffuses along a fluffy tube, defined by the constraints imposed by its surroundings, convincingly describes the relaxation of long polymers in concentrated solutions and melts. We propose that the scale for the tube diameter is set by local chain segregation, which we study analytically. We show that the concept of local segregation is especially operational for confined geometries, where segregation extends over mesoscopic domains, drastically reducing binary contacts, and provide an estimate of the entanglement length. Our predictions are quantitatively supported by extensive molecular dynamics simulations on systems consisting of long, entangled chains.

  16. Algorithm Optimally Orders Forward-Chaining Inference Rules

    NASA Technical Reports Server (NTRS)

    James, Mark

    2008-01-01

    People typically develop knowledge bases in a somewhat ad hoc manner by incrementally adding rules with no specific organization. This often results in a very inefficient execution of those rules since they are so often order sensitive. This is relevant to tasks like Deep Space Network in that it allows the knowledge base to be incrementally developed and have it automatically ordered for efficiency. Although data flow analysis was first developed for use in compilers for producing optimal code sequences, its usefulness is now recognized in many software systems including knowledge-based systems. However, this approach for exhaustively computing data-flow information cannot directly be applied to inference systems because of the ubiquitous execution of the rules. An algorithm is presented that efficiently performs a complete producer/consumer analysis for each antecedent and consequence clause in a knowledge base to optimally order the rules to minimize inference cycles. An algorithm was developed that optimally orders a knowledge base composed of forwarding chaining inference rules such that independent inference cycle executions are minimized, thus, resulting in significantly faster execution. This algorithm was integrated into the JPL tool Spacecraft Health Inference Engine (SHINE) for verification and it resulted in a significant reduction in inference cycles for what was previously considered an ordered knowledge base. For a knowledge base that is completely unordered, then the improvement is much greater.

  17. Kinetics and thermodynamics of first-order Markov chain copolymerization

    NASA Astrophysics Data System (ADS)

    Gaspard, P.; Andrieux, D.

    2014-07-01

    We report a theoretical study of stochastic processes modeling the growth of first-order Markov copolymers, as well as the reversed reaction of depolymerization. These processes are ruled by kinetic equations describing both the attachment and detachment of monomers. Exact solutions are obtained for these kinetic equations in the steady regimes of multicomponent copolymerization and depolymerization. Thermodynamic equilibrium is identified as the state at which the growth velocity is vanishing on average and where detailed balance is satisfied. Away from equilibrium, the analytical expression of the thermodynamic entropy production is deduced in terms of the Shannon disorder per monomer in the copolymer sequence. The Mayo-Lewis equation is recovered in the fully irreversible growth regime. The theory also applies to Bernoullian chains in the case where the attachment and detachment rates only depend on the reacting monomer.

  18. Localization in finite vibroimpact chains: Discrete breathers and multibreathers.

    PubMed

    Grinberg, Itay; Gendelman, Oleg V

    2016-09-01

    We explore the dynamics of strongly localized periodic solutions (discrete solitons or discrete breathers) in a finite one-dimensional chain of oscillators. Localization patterns with both single and multiple localization sites (breathers and multibreathers) are considered. The model involves parabolic on-site potential with rigid constraints (the displacement domain of each particle is finite) and a linear nearest-neighbor coupling. When the particle approaches the constraint, it undergoes an inelastic impact according to Newton's impact model. The rigid nonideal impact constraints are the only source of nonlinearity and damping in the system. We demonstrate that this vibro-impact model allows derivation of exact analytic solutions for the breathers and multibreathers with an arbitrary set of localization sites, both in conservative and in forced-damped settings. Periodic boundary conditions are considered; exact solutions for other types of boundary conditions are also available. Local character of the nonlinearity permits explicit derivation of a monodromy matrix for the breather solutions. Consequently, the stability of the derived breather and multibreather solutions can be efficiently studied in the framework of simple methods of linear algebra, and with rather moderate computational efforts. One reveals that that the finiteness of the chain fragment and possible proximity of the localization sites strongly affect both the existence and the stability patterns of these localized solutions.

  19. Localization in finite vibroimpact chains: Discrete breathers and multibreathers

    NASA Astrophysics Data System (ADS)

    Grinberg, Itay; Gendelman, Oleg V.

    2016-09-01

    We explore the dynamics of strongly localized periodic solutions (discrete solitons or discrete breathers) in a finite one-dimensional chain of oscillators. Localization patterns with both single and multiple localization sites (breathers and multibreathers) are considered. The model involves parabolic on-site potential with rigid constraints (the displacement domain of each particle is finite) and a linear nearest-neighbor coupling. When the particle approaches the constraint, it undergoes an inelastic impact according to Newton's impact model. The rigid nonideal impact constraints are the only source of nonlinearity and damping in the system. We demonstrate that this vibro-impact model allows derivation of exact analytic solutions for the breathers and multibreathers with an arbitrary set of localization sites, both in conservative and in forced-damped settings. Periodic boundary conditions are considered; exact solutions for other types of boundary conditions are also available. Local character of the nonlinearity permits explicit derivation of a monodromy matrix for the breather solutions. Consequently, the stability of the derived breather and multibreather solutions can be efficiently studied in the framework of simple methods of linear algebra, and with rather moderate computational efforts. One reveals that that the finiteness of the chain fragment and possible proximity of the localization sites strongly affect both the existence and the stability patterns of these localized solutions.

  20. Spontaneous ordering of magnetic particles in liquid crystals: From chains to biaxial lamellae.

    PubMed

    Peroukidis, Stavros D; Klapp, Sabine H L

    2015-07-01

    Using Monte Carlo computer simulations we explore the self-assembly and ordering behavior of a hybrid, soft magnetic system consisting of small magnetic nanospheres in a liquid-crystalline (LC) matrix. Inspired by recent experiments with colloidal rod matrices, we focus on conditions where the sphere and rod diameters are comparable. Already in the absence of a magnetic field, the nematic ordering of the LC can stabilize the formation of magnetic chains along the nematic or smectic director, yielding a state with local (yet no macroscopic) magnetic order. The chains, in turn, increase the overall nematic order, reflecting the complex interplay of the structure formation of the two components. When increasing the sphere diameter, the spontaneous uniaxial ordering is replaced by biaxial lamellar morphologies characterized by alternating layers of rods and magnetic chains oriented perpendicular to the rod's director. These ordering scenarios at zero field suggest a complex response of the resulting hybrid to external stimuli, such as magnetic fields and shear forces.

  1. Localized Single Frequency Lasing States in a Finite Parity-Time Symmetric Resonator Chain

    PubMed Central

    Phang, Sendy; Vukovic, Ana; Creagh, Stephen C.; Sewell, Phillip D.; Gradoni, Gabriele; Benson, Trevor M.

    2016-01-01

    In this paper a practical case of a finite periodic Parity Time chain made of resonant dielectric cylinders is considered. The paper analyzes a more general case where PT symmetry is achieved by modulating both the real and imaginary part of the material refractive index along the resonator chain. The band-structure of the finite periodic PT resonator chains is compared to infinite chains in order to understand the complex interdependence of the Bloch phase and the amount of the gain/loss in the system that causes the PT symmetry to break. The results show that the type of the modulation along the unit cell can significantly affect the position of the threshold point of the PT system. In all cases the lowest threshold is achieved near the end of the Brillouin zone. In the case of finite PT-chains, and for a particular type of modulation, early PT symmetry breaking is observed and shown to be caused by the presence of termination states localized at the edges of the finite chain resulting in localized lasing and dissipative modes at each end of the chain. PMID:26848095

  2. Local Topological Order Inhibits Thermal Stability in 2D

    NASA Astrophysics Data System (ADS)

    Landon-Cardinal, Olivier; Poulin, David

    2013-03-01

    We study the robustness of quantum information stored in the degenerate ground space of a local, frustration-free Hamiltonian with commuting terms on a 2D spin lattice. On one hand, a macroscopic energy barrier separating the distinct ground states under local transformations would protect the information from thermal fluctuations. On the other hand, local topological order would shield the ground space from static perturbations. Here we demonstrate that local topological order implies a constant energy barrier, thus inhibiting thermal stability.

  3. Highly Ordered Single Conjugated Polymer Chain Rod Morphologies

    SciTech Connect

    Adachi, Takuji; Brazard, Johanna; Chokshi, Paresh; Ganesan, Venkat; Bolinger, Joshua; Barbara, Paul F.

    2010-10-15

    We have reexamined the fluorescence polarization anisotropy of single polymer chains of the prototypical conjugated polymer poly[2-methoxy-5-(2'-ethylhexyloxy)-1,4-phenylenevinylene] (MEH-PPV) isolated in a poly(methyl methacrylate) (PMMA) matrix employing improved synthetic samples that contain a much smaller number of tetrahedral chemical defects per chain. The new measurements reveal a much larger fraction of highly anisotropic MEH-PPV chains, with >70% of the chains exhibiting polarization anisotropy values falling in the range of 0.6-0.9. High anisotropy is strong evidence for a rod-shaped conformation. A comparison of the experimental results with coarse grain, beads on a chain simulations reveals that simulations with the usual bead-bead pairwise additive potentials cannot reproduce the observed large fraction of high polarization values. Apparently, this type of potential lacks some yet to be identified molecular feature that is necessary to accurately simulate the experimental results.

  4. Dynamical behavior of fractional-order Hastings-Powell food chain model and its discretization

    NASA Astrophysics Data System (ADS)

    Matouk, A. E.; Elsadany, A. A.; Ahmed, E.; Agiza, H. N.

    2015-10-01

    In this work, the dynamical behavior of fractional-order Hastings-Powell food chain model is investigated and a new discretization method of the fractional-order system is introduced. A sufficient condition for existence and uniqueness of the solution of the proposed system is obtained. Local stability of the equilibrium points of the fractional-order system is studied. Furthermore, the necessary and sufficient conditions of stability of the discretized system are also studied. It is shown that the system's fractional parameter has effect on the stability of the discretized system which shows rich variety of dynamical behaviors such as Hopf bifurcation, an attractor crisis and chaotic attractors. Numerical simulations show the tea-cup chaotic attractor of the fractional-order system and the richer dynamical behavior of the corresponding discretized system.

  5. Local Spin Relaxation within the Random Heisenberg Chain

    NASA Astrophysics Data System (ADS)

    Herbrych, J.; Kokalj, J.; Prelovšek, P.

    2013-10-01

    Finite-temperature local dynamical spin correlations Snn(ω) are studied numerically within the random spin-1/2 antiferromagnetic Heisenberg chain. The aim is to explain measured NMR spin-lattice relaxation times in BaCu2(Si0.5Ge0.5)2O7, which is the realization of a random spin chain. In agreement with experiments we find that the distribution of relaxation times within the model shows a very large span similar to the stretched-exponential form. The distribution is strongly reduced with increasing T, but stays finite also in the high-T limit. Anomalous dynamical correlations can be associated with the random singlet concept but not directly with static quantities. Our results also reveal the crucial role of the spin anisotropy (interaction), since the behavior is in contrast with the ones for the XX model, where we do not find any significant T dependence of the distribution.

  6. Breathers in a locally resonant granular chain with precompression

    NASA Astrophysics Data System (ADS)

    Liu, Lifeng; James, Guillaume; Kevrekidis, Panayotis; Vainchtein, Anna

    2016-09-01

    We study a locally resonant granular material in the form of a precompressed Hertzian chain with linear internal resonators. Using an asymptotic reduction, we derive an effective nonlinear Schrödinger (NLS) modulation equation. This, in turn, leads us to provide analytical evidence, subsequently corroborated numerically, for the existence of two distinct types of discrete breathers related to acoustic or optical modes: (a) traveling bright breathers with a strain profile exponentially vanishing at infinity and (b) stationary and traveling dark breathers, exponentially localized, time-periodic states mounted on top of a non-vanishing background. The stability and bifurcation structure of numerically computed exact stationary dark breathers is also examined. Stationary bright breathers cannot be identified using the NLS equation, which is defocusing at the upper edges of the phonon bands and becomes linear at the lower edge of the optical band.

  7. Strong and weak localization in a ballistic quantum chain

    NASA Astrophysics Data System (ADS)

    Pedrosa, Victor; Almeida, F. A. G.; de Sena, M. I., Jr.; Macêdo, A. M. S.

    2015-10-01

    We study coherent electron transport in a quantum network or superlattice formed by connecting chaotic ballistic quantum dots via barriers of arbitrary transparencies in a chain topology. We show that the emergence of localization effects, both weak and strong, depend on the way the infinite dot scaling limit is taken. In the localized regime, we found evidence of single parameter scaling and deviations from uniformity in the distribution of the unitary matrices in the polar decomposition of the system’s transfer-matrix. In the metallic regime, we show that recent predictions of anomalous properties in a double scaling limit, in which the barriers’ transparencies are changed along with the number of dots, can be interpreted as a two-parameter scaling theory, which cannot be derived from the Dorokhov-Mello-Pereyra-Kumar equation.

  8. Breathers in a locally resonant granular chain with precompression

    SciTech Connect

    Liu, Lifeng; James, Guillaume; Kevrekidis, Panayotis; Vainchtein, Anna

    2016-09-01

    Here we study a locally resonant granular material in the form of a precompressed Hertzian chain with linear internal resonators. Using an asymptotic reduction, we derive an effective nonlinear Schrödinger (NLS) modulation equation. In turn, this leads us to provide analytical evidence, subsequently corroborated numerically, for the existence of two distinct types of discrete breathers related to acoustic or optical modes: (a) traveling bright breathers with a strain profile exponentially vanishing at infinity and (b) stationary and traveling dark breathers, exponentially localized, time-periodic states mounted on top of a non-vanishing background. Moreover, the stability and bifurcation structure of numerically computed exact stationary dark breathers is also examined. Stationary bright breathers cannot be identified using the NLS equation, which is defocusing at the upper edges of the phonon bands and becomes linear at the lower edge of the optical band.

  9. Breathers in a locally resonant granular chain with precompression

    DOE PAGES

    Liu, Lifeng; James, Guillaume; Kevrekidis, Panayotis; ...

    2016-09-01

    Here we study a locally resonant granular material in the form of a precompressed Hertzian chain with linear internal resonators. Using an asymptotic reduction, we derive an effective nonlinear Schrödinger (NLS) modulation equation. In turn, this leads us to provide analytical evidence, subsequently corroborated numerically, for the existence of two distinct types of discrete breathers related to acoustic or optical modes: (a) traveling bright breathers with a strain profile exponentially vanishing at infinity and (b) stationary and traveling dark breathers, exponentially localized, time-periodic states mounted on top of a non-vanishing background. Moreover, the stability and bifurcation structure of numerically computedmore » exact stationary dark breathers is also examined. Stationary bright breathers cannot be identified using the NLS equation, which is defocusing at the upper edges of the phonon bands and becomes linear at the lower edge of the optical band.« less

  10. Localization of a clathrin heavy chain gene to chromosome 22

    SciTech Connect

    Long, K.; Buckler, A.; Trofatter, J.

    1994-09-01

    Random isolation of exons from human chromosome 22 using the exon amplification procedure has identified a number of sequences having similarity to previously cloned genes. One exon was found to be highly similar to clathrin heavy chain genes. Previously, a putative clathrin heavy chain gene has been mapped to chromosome 17, but comparison of the predicted amino acid sequence of this gene to the other clathrin genes in public databases indicates that there is little or no similarity between the chromosome 17 gene and the others. The exon isolated from chromosome 22 shows significant similarity to the other clathrin genes but not the chromosome 17 sequence. This high level of peptide similarity extends even to the Drosophila melanogaster clathrin gene. Somatic cell hybrids containing different portions of chromosome 22 localize the gene above D22S193 placing it within the 22p12-q11 region, which is a particularly disease-rich region of the chromosome. A YAC and cosmid contig has been constructed surrounding the gene and isolation of a full-length cDNA is in progress. The localization of this gene is especially important given the role of clathrin with regards to receptor-mediated endocytosis and signal transduction.

  11. Local conservation laws in spin-\\frac{1}{2} XY chains with open boundary conditions

    NASA Astrophysics Data System (ADS)

    Fagotti, Maurizio

    2016-06-01

    We revisit the conserved quantities of the spin-\\frac{1}{2} XY model with open boundary conditions. In the absence of a transverse field, we find new families of local charges and show that half of the seeming conservation laws are conserved only if the number of sites is odd. In even chains the set of noninteracting charges is abelian, like in the periodic case when the number of sites is odd. In odd chains the set is doubled and becomes non-abelian, like in even periodic chains. The dependence of the charges on the parity of the chain’s size undermines the common belief that the thermodynamic limit of diagonal ensembles exists. We consider also the transverse-field Ising chain, where the situation is more ordinary. The generalization to the XY model in a transverse field is not straightforward and we propose a general framework to carry out similar calculations. We conjecture the form of the bulk part of the local charges and discuss the emergence of quasilocal conserved quantities. We provide evidence that in a region of the parameter space there is a reduction of the number of quasilocal conservation laws invariant under chain inversion. As a by-product, we study a class of block-Toeplitz-plus-Hankel operators and identify the conditions that their symbols satisfy in order to commute with a given block-Toeplitz.

  12. Defect Dynamics of the Dipole Ordered Water Chain in a Polar Nanochannel

    NASA Astrophysics Data System (ADS)

    Matsui, Hiroshi; Suzuki, Yuta; Fukumochi, Hiroyuki; Tadokoro, Makoto

    2014-05-01

    Using large single molecular porous crystals of ({[CoIII(H2bim)3](TATC)•7H2O}n), we have studied the dynamics of hydrated protons and configurational defects via the water chain by measuring the Raman and infrared spectra, and microwave conductivity. The highly one-dimensional water chain is affected by the periodic arrangement of charged groups, which yield short- and long-range interfacial interactions. Below a critical temperature (Tc) of about 270 K, the electric dipole of water molecules forming the water chain exhibits antiferroelectric ordering through weak long-range interpore correlation with spatial anisotropy. Above Tc, the small dielectric constant indicates that the antiferroelectric correlation remains, and the configuration of the oxygen atoms in the water molecules is restricted by the short-range interfacial interactions. The anisotropic microwave response with respect to the water chain originates from the Eigen-type hydrated proton (protonic hole) accompanying local distortions, which mutually couples to the mobile configurational D (L) defect. The proton and protonic hole are introduced by self-dissociation of water molecules hydrogen bonded to the carboxylate, and the configurational defect is caused by the rotation of water molecules violating an ice rule. The effective mass of the hydrated proton (protonic hole) is enhanced, in combination with the configurational defect that behaves as the rate-determining step, and consequently the mobility is suppressed by two orders of magnitude compared with the water nanotube in the TMA salt. Owing to the integration of periodic charge-modulation effect during the transfer, we have experimentally clarified the dramatic suppression of one-dimensional proton conductivity and mobility for the first time.

  13. Local Magnetic Order vs Superconductivity in a Layered Cuprate

    NASA Astrophysics Data System (ADS)

    Ichikawa, N.; Uchida, S.; Tranquada, J. M.; Niemöller, T.; Gehring, P. M.; Lee, S.-H.; Schneider, J. R.

    2000-08-01

    We report on the phase diagram for charge-stripe order in La1.6-xNd0.4SrxCuO4, determined by neutron and x-ray scattering studies and resistivity measurements. From an analysis of the in-plane resistivity motivated by recent nuclear-quadrupole-resonance studies, we conclude that the transition temperature for local charge ordering decreases monotonically with x, and hence that local antiferromagnetic order is uniquely correlated with the anomalous depression of superconductivity at x~18. This result is consistent with theories in which superconductivity depends on the existence of charge-stripe correlations.

  14. Local magnetic order vs superconductivity in a layered cuprate

    PubMed

    Ichikawa; Uchida; Tranquada; Niemoller; Gehring; Lee; Schneider

    2000-08-21

    We report on the phase diagram for charge-stripe order in La1.6-xNd0. 4SrxCuO4, determined by neutron and x-ray scattering studies and resistivity measurements. From an analysis of the in-plane resistivity motivated by recent nuclear-quadrupole-resonance studies, we conclude that the transition temperature for local charge ordering decreases monotonically with x, and hence that local antiferromagnetic order is uniquely correlated with the anomalous depression of superconductivity at x approximately 1 / 8. This result is consistent with theories in which superconductivity depends on the existence of charge-stripe correlations.

  15. Strongly nonlinear waves in locally resonant granular chains

    NASA Astrophysics Data System (ADS)

    Liu, Lifeng; James, Guillaume; Kevrekidis, Panayotis; Vainchtein, Anna

    2016-11-01

    We explore a recently proposed locally resonant granular system bearing harmonic internal resonators in a chain of beads interacting via Hertzian elastic contacts. In this system, we propose the existence of two types of configurations: (a) small-amplitude periodic traveling waves and (b) dark-breather solutions, i.e. exponentially localized, time-periodic states mounted on top of a non-vanishing background. A remarkable feature distinguishing our results from other settings where dark breathers are observed is the complete absence of precompression in the system, i.e. the absence of a linear spectral band. We also identify conditions under which the system admits long-lived bright breather solutions. Our results are obtained by means of an asymptotic reduction to a suitably modified version of the so-called discrete p-Schrödinger (DpS) equation, which is established as controllably approximating the solutions of the original system for large but finite times (under suitable assumptions on the solution amplitude and the resonator mass). The findings are also corroborated by detailed numerical computations. Long-lived bright breathers are proved to exist over long but finite times, after which numerical simulations indicate that the breathers disintegrate. In line with these results, we prove that the only exact time-periodic bright breathers consist of trivial linear oscillations, without contact interactions between discrete elements.

  16. Competition of the connectivity with the local and the global order in polymer melts and crystals

    SciTech Connect

    Bernini, S.; Puosi, F.; Barucco, M.; Leporini, D.

    2013-11-14

    The competition between the connectivity and the local or global order in model fully flexible chain molecules is investigated by molecular-dynamics simulations. States with both missing (melts) and high (crystal) global order are considered. Local order is characterized within the first coordination shell (FCS) of a tagged monomer and found to be lower than in atomic systems in both melt and crystal. The role played by the bonds linking the tagged monomer to FCS monomers (radial bonds), and the bonds linking two FCS monomers (shell bonds) is investigated. The detailed analysis in terms of Steinhardt's orientation order parameters Q{sub l} (l = 2 − 10) reveals that increasing the number of shell bonds decreases the FCS order in both melt and crystal. Differently, the FCS arrangements organize the radial bonds. Even if the molecular chains are fully flexible, the distribution of the angle formed by adjacent radial bonds exhibits sharp contributions at the characteristic angles θ ≈ 70°, 122°, 180°. The fractions of adjacent radial bonds with θ ≈ 122°, 180° are enhanced by the global order of the crystal, whereas the fraction with 70° ≲ θ ≲ 110° is nearly unaffected by the crystallization. Kink defects, i.e., large lateral displacements of the chains, are evidenced in the crystalline state.

  17. Infinitely robust order and local order-parameter tulips in Apollonian networks with quenched disorder

    NASA Astrophysics Data System (ADS)

    Kaplan, C. Nadir; Hinczewski, Michael; Berker, A. Nihat

    2009-06-01

    For a variety of quenched random spin systems on an Apollonian network, including ferromagnetic and antiferromagnetic bond percolation and the Ising spin glass, we find the persistence of ordered phases up to infinite temperature over the entire range of disorder. We develop a renormalization-group technique that yields highly detailed information, including the exact distributions of local magnetizations and local spin-glass order parameters, which turn out to exhibit, as function of temperature, complex and distinctive tulip patterns.

  18. Infinitely robust order and local order-parameter tulips in Apollonian networks with quenched disorder.

    PubMed

    Kaplan, C Nadir; Hinczewski, Michael; Berker, A Nihat

    2009-06-01

    For a variety of quenched random spin systems on an Apollonian network, including ferromagnetic and antiferromagnetic bond percolation and the Ising spin glass, we find the persistence of ordered phases up to infinite temperature over the entire range of disorder. We develop a renormalization-group technique that yields highly detailed information, including the exact distributions of local magnetizations and local spin-glass order parameters, which turn out to exhibit, as function of temperature, complex and distinctive tulip patterns.

  19. The Unbroken Chain: A Case Study in Nth Order Effects

    DTIC Science & Technology

    2008-06-13

    the dangers of the continuation of the war and destruction. Honorable sons of the Tigris and Euphrates, at these decisive moments of your life, and...while facing the danger of death at the hands of foreign forces, you have no option in order to survive and defend the homeland but put an end to the...large cube that is supposed to contain the Black Stone which is a meteorite placed in the corner of the cube by Abraham and Ismail66. The tie

  20. Room temperature ordering of dipalmitoyl phosphatidylserine bilayers induced by short chain alcohols.

    PubMed

    Wachtel, E; Bach, D; Miller, I R

    2013-01-01

    Using differential scanning calorimetry and small and wide angle X-ray diffraction, we show that, following extended incubation at room temperature, methanol, propanol, and three of the isomers of butanol can induce ordering in dipalmitoyl phosphatidylserine (DPPS) gel phase bilayers. The organization of the bilayers in the presence of ethanol, described previously, is now observed to be a general effect of short chain alcohols. Evidence is presented for tilting of the acyl chains with respect to the bilayer normal in the presence of ethanol or propanol. However, the different chain lengths of the alcohols, and isomeric form, influence the thermal stability of the ordered gel to different extents. This behavior is unlike that of the gel state phosphatidylcholine analog which, in the presence of short chain alcohols, undergoes hydrocarbon chain interdigitation. Dipalmitoyl phosphatidylcholine added to DPPS in the presence of 20 vol% ethanol, acts to suppress the ordered gel phase.

  1. Broadband frequency tripling in locally ordered nonlinear photonic crystal.

    PubMed

    Sheng, Yan; Krolikowski, Wieslaw

    2013-02-25

    We propose and fabricate a LiNbO₃-based nonlinear photonic crystal with locally ordered ferroelectric domains. The nonlinearity modulation provides sets of uniformly distributed reciprocal lattice vectors, ensuring broadband high frequency conversion efficiency. Frequency tripling via cascading is demonstrated in the range of 1400-1830 nm, with energy conversion efficiency up to ∼15%.

  2. Controlling local order of athermal self-propelled particles

    NASA Astrophysics Data System (ADS)

    Dougan, Niamh; Crowther, Peter; Royall, C. Patrick; Turci, Francesco

    2016-12-01

    We consider a model of self-propelled dynamics for athermal active particles, where the non-equilibrium active forces are modelled by a Ornstein-Uhlenbeck process. In the limit of no-driving force, the model reduces to the passive, Brownian dynamics of an atomistic glass forming fluid, the Wahnström binary mixture. The Wahnström mixture is known to show strong correlations between the emergence of slow dynamics and the formation of locally favoured structures based on icosahedra. Here, we study how the non-equilibrium driving affects the local structure of the system, and find that it strongly promotes icosahedral order. The states rich in local icosahedral order correspond to configurations of very low potential energy, suggesting that the non-equilibrium dynamics in the self propelled model can be effectively exploited to explore the potential energy surface of the binary mixture and have access to states that are difficult to attain using passive dynamics.

  3. Quantum order, entanglement and localization in many-body systems

    NASA Astrophysics Data System (ADS)

    Khemani, Vedika

    The interplay of disorder and interactions can have remarkable effects on the physics of quantum systems. A striking example is provided by the long conjectured--and recently confirmed--phenomenon of many-body localization. Many-body localized (MBL) phases violate foundational assumptions about ergodicity and thermalization in interacting systems, and represent a new frontier for non-equilibrium quantum statistical mechanics. We start with a study of the dynamical response of MBL phases to time-dependent perturbations. We find that that an asymptotically slow, local perturbation induces a highly non-local response, a surprising result for a localized insulator. A complementary calculation in the linear-response regime elucidates the structure of many-body resonances contributing to the dynamics of this phase. We then turn to a study of quantum order in MBL systems. It was shown that localization can allow novel high-temperature phases and phase transitions that are disallowed in equilibrium. We extend this idea of "localization protected order'' to the case of symmetry-protected topological phases and to the elucidation of phase structure in periodically driven Floquet systems. We show that Floquet systems can display nontrivial phases, some of which show a novel form of correlated spatiotemporal order and are absolutely stable to all generic perturbations. The next part of the thesis addresses the role of quantum entanglement, broadly speaking. Remarkably, it was shown that even highly-excited MBL eigenstates have low area-law entanglement. We exploit this feature to develop tensor-network based algorithms for efficiently computing and representing highly-excited MBL eigenstates. We then switch gears from disordered, localized systems and examine the entanglement Hamiltonian and its low energy spectrum from a statistical mechanical lens, particularly focusing on issues of universality and thermalization. We close with two miscellaneous results on topologically

  4. The Analysis of Rush Orders Risk in Supply Chain: A Simulation Approach

    NASA Technical Reports Server (NTRS)

    Mahfouz, Amr; Arisha, Amr

    2011-01-01

    Satisfying customers by delivering demands at agreed time, with competitive prices, and in satisfactory quality level are crucial requirements for supply chain survival. Incidence of risks in supply chain often causes sudden disruptions in the processes and consequently leads to customers losing their trust in a company's competence. Rush orders are considered to be one of the main types of supply chain risks due to their negative impact on the overall performance, Using integrated definition modeling approaches (i.e. IDEF0 & IDEF3) and simulation modeling technique, a comprehensive integrated model has been developed to assess rush order risks and examine two risk mitigation strategies. Detailed functions sequence and objects flow were conceptually modeled to reflect on macro and micro levels of the studied supply chain. Discrete event simulation models were then developed to assess and investigate the mitigation strategies of rush order risks, the objective of this is to minimize order cycle time and cost.

  5. Infinitely Robust Order and Local Order-Parameter Tulips in Apollonian Networks with Quenched Disorder

    NASA Astrophysics Data System (ADS)

    Nadir Kaplan, C.; Hinczewski, Michael; Berker, A. Nihat

    2009-03-01

    For a variety of quenched random spin systems on an Apollonian network, including ferromagnetic and antiferromagnetic bond percolation and the Ising spin glass, we find the persistence of ordered phases up to infinite temperature over the entire range of disorder.[1] We develop a renormalization-group technique that yields highly detailed information, including the exact distributions of local magnetizations and local spin-glass order parameters, which turn out to exhibit, as function of temperature, complex and distinctive tulip patterns. [1] C.N. Kaplan, M. Hinczewski, and A.N. Berker, arXiv:0811.3437v1 [cond-mat.dis-nn] (2008).

  6. Frequency-selective propagation of localized spoof surface plasmons in a graded plasmonic resonator chain

    PubMed Central

    Gao, Zhen; Gao, Fei; Shastri, Kunal Krishnaraj; Zhang, Baile

    2016-01-01

    Localized spoof surface plasmon polaritons (spoof-SPPs) in a graded spoof-plasmonic resonator chain with linearly increasing spacing are experimentally investigated at microwave frequencies. Transmission measurements and direct near-field mappings on this graded chain show that the propagation of localized spoof-SPPs can be cutoff at different positions along the graded chain under different frequencies due to the graded coupling between adjacent resonators. This mechanism can be used to guide localized spoof-SPPs in the graded chain to specific positions depending on the frequency and thereby implement a device that can work as a selective switch in integrated plasmonic circuits. PMID:27149656

  7. Local mobility of polymer chain grafted onto polyethylene monitored by fluorescence depolarization

    NASA Astrophysics Data System (ADS)

    Tsuneda, Satoshi; Endo, Toshihiro; Saito, Kyoichi; Sugita, Kazuyuki; Horie, Kazuyuki; Yamashita, Takashi; Sugo, Takanobu

    1997-08-01

    The fluorescence depolarization method was used for investigating the local mobility of polymer chains grafted onto a porous polyethylene membrane. The real value of the rotational diffusion coefficient of a dansyl probe attached to the grafted polymer chain was obtained by using a correction method which eliminated the effect of multiple scattering on fluorescence anisotropy. The rotational mobility of the dansyl probe attached to the grafted polymer chain was sensitive to both degree of grafting and solvent polarity, which indicated that the conformation of the grafted polymer chain and the pore size of the base membrane strongly governed the dynamic parameters of the grafted polymer chain.

  8. Locality and Word Order in Active Dependency Formation in Bangla

    PubMed Central

    Chacón, Dustin A.; Imtiaz, Mashrur; Dasgupta, Shirsho; Murshed, Sikder M.; Dan, Mina; Phillips, Colin

    2016-01-01

    Research on filler-gap dependencies has revealed that there are constraints on possible gap sites, and that real-time sentence processing is sensitive to these constraints. This work has shown that comprehenders have preferences for potential gap sites, and immediately detect when these preferences are not met. However, neither the mechanisms that select preferred gap sites nor the mechanisms used to detect whether these preferences are met are well-understood. In this paper, we report on three experiments in Bangla, a language in which gaps may occur in either a pre-verbal embedded clause or a post-verbal embedded clause. This word order variation allows us to manipulate whether the first gap linearly available is contained in the same clause as the filler, which allows us to dissociate structural locality from linear locality. In Experiment 1, an untimed ambiguity resolution task, we found a global bias to resolve a filler-gap dependency with the first gap linearly available, regardless of structural hierarchy. In Experiments 2 and 3, which use the filled-gap paradigm, we found sensitivity to disruption only when the blocked gap site is both structurally and linearly local, i.e., the filler and the gap site are contained in the same clause. This suggests that comprehenders may not show sensitivity to the disruption of all preferred gap resolutions. PMID:27610090

  9. Locality and Word Order in Active Dependency Formation in Bangla.

    PubMed

    Chacón, Dustin A; Imtiaz, Mashrur; Dasgupta, Shirsho; Murshed, Sikder M; Dan, Mina; Phillips, Colin

    2016-01-01

    Research on filler-gap dependencies has revealed that there are constraints on possible gap sites, and that real-time sentence processing is sensitive to these constraints. This work has shown that comprehenders have preferences for potential gap sites, and immediately detect when these preferences are not met. However, neither the mechanisms that select preferred gap sites nor the mechanisms used to detect whether these preferences are met are well-understood. In this paper, we report on three experiments in Bangla, a language in which gaps may occur in either a pre-verbal embedded clause or a post-verbal embedded clause. This word order variation allows us to manipulate whether the first gap linearly available is contained in the same clause as the filler, which allows us to dissociate structural locality from linear locality. In Experiment 1, an untimed ambiguity resolution task, we found a global bias to resolve a filler-gap dependency with the first gap linearly available, regardless of structural hierarchy. In Experiments 2 and 3, which use the filled-gap paradigm, we found sensitivity to disruption only when the blocked gap site is both structurally and linearly local, i.e., the filler and the gap site are contained in the same clause. This suggests that comprehenders may not show sensitivity to the disruption of all preferred gap resolutions.

  10. The Mott-Hubbard Insulator: localization and topological quantum order

    NASA Astrophysics Data System (ADS)

    Martin, Richard M.

    2010-03-01

    An insulating state of condensed matter is characterized by localization of the center of mass of the electrons. This criterion can be addressed in terms of the ground state on a torus with boundary conditions ψK(x1+L,x2, ) = exp( i K L) ψK(x1,x2, ). As shown by Kohn[1], in an insulator the energy is insensitive to K as L ->∞, whereas in an ideal metal it increases as K^2. In addition, Souza, et al. derived expressions for the localization length in terms of the wavefunction as a function of K. The present work generalizes the arguments to provide a fundamental distinction between ``band'' and ``Mott-Hubbard'' insulators. The criteria involve only counting of electrons and experimentally measurable quantities independent of models, and they lead to the requirement that a Mott-Hubbard insulator with no broken local symmetry must have topological quantum order.[4pt] [1] W. Kohn, Phys. Rev. 133, A171 (1964)[0pt] [2] I. Souza, et al., Phys. Rev. B 62, 1666 (2000).

  11. Local order and mobility of water molecules around ambivalent helices.

    PubMed

    Bhattacharjee, Nicholus; Biswas, Parbati

    2011-10-27

    Water on a protein surface plays a key role in determining the structure and dynamics of proteins. Compared to the properties of bulk water, many aspects of the structure and dynamics of the water surrounding the proteins are less understood. It is interesting therefore to explore how the properties of the water within the solvation shell around the peptide molecule depend on its specific secondary structure. In this work we investigate the orientational order and residence times of the water molecules to characterize the structure, energetics, and dynamics of the hydration shell water around ambivalent peptides. Ambivalent sequences are identical sequences which display multiple secondary structures in different proteins. Molecular dynamics simulations of representative proteins containing variable helix, variable nonhelix, and conserved helix are also used to explore the local structure and mobility of water molecules in their vicinity. The results, for the first time, depict a different water distribution pattern around the conserved and variable helices. The water molecules surrounding the helical segments in variable helices are found to possess a less locally ordered structure compared to those around their corresponding nonhelical counterparts and conserved helices. The long conserved helices exhibit extremely high local residence times compared to the helical conformations of the variable helices, whereas the residence times of the nonhelical conformations of the variable helices are comparable to those of the short conserved helices. This differential pattern of the structure and dynamics of water molecules in the vicinity of conserved/variable helices may lend valuable insights for understanding the role of solvent effects in determining sequence ambivalency and help in improving the accuracy of water models used in the simulations of proteins.

  12. State space orderings for Gauss-Seidel in Markov chains revisited

    SciTech Connect

    Dayar, T.

    1996-12-31

    Symmetric state space orderings of a Markov chain may be used to reduce the magnitude of the subdominant eigenvalue of the (Gauss-Seidel) iteration matrix. Orderings that maximize the elemental mass or the number of nonzero elements in the dominant term of the Gauss-Seidel splitting (that is, the term approximating the coefficient matrix) do not necessarily converge faster. An ordering of a Markov chain that satisfies Property-R is semi-convergent. On the other hand, there are semi-convergent symmetric state space orderings that do not satisfy Property-R. For a given ordering, a simple approach for checking Property-R is shown. An algorithm that orders the states of a Markov chain so as to increase the likelihood of satisfying Property-R is presented. The computational complexity of the ordering algorithm is less than that of a single Gauss-Seidel iteration (for sparse matrices). In doing all this, the aim is to gain an insight for faster converging orderings. Results from a variety of applications improve the confidence in the algorithm.

  13. Is compound chaining the serial-order mechanism of spelling? A simple recurrent network investigation.

    PubMed

    Goldberg, Ariel M; Rapp, Brenda

    2008-03-01

    Although considerable progress has been made in determining the cognitive architecture of spelling, less is known about the serial-order mechanism of spelling: the process(es) involved in producing each letter in the proper order. In this study, we investigate compound chaining as a theory of the serial-order mechanism of spelling. Chaining theories posit that the retrieval from memory of each element in a sequence is dependent upon the retrieval of previous elements. We examine this issue by comparing the performance of simple recurrent networks (a class of neural networks that we show can operate by chaining) with that of two individuals with acquired dysgraphia affecting the serial-order mechanism of spelling-the graphemic buffer. We compare their performance in terms of the effects of serial position, the effect of length on overall letter accuracy, and the effect of length on the accuracy of specific positions within the word. We find that the networks produce significantly different patterns of performance from those of the dysgraphics, indicating that compound chaining is not an appropriate theory of the serial-order mechanism of spelling.

  14. Treatment of disordered and ordered systems of polymer chains by lattice methods

    PubMed Central

    Flory, Paul J.

    1982-01-01

    Classical lattice theories of systems of long-chain molecules provide estimates of the number Z of random configurations to the exclusion of ordered ones. The decrease of Z thus estimated to values [unk]1 with decrease in chain flexibility at high densities is genuine, but it does not take account of eligible ordered configurations; the latter are not a subset of the configurations whose numbers are estimated by classical lattice methods. Failure to recognize this fact and the fundamental distinction between disordered and ordered states has engendered misinterpretations and has cast doubt on the validity of lattice-statistical methods. In a system at equilibrium, the decline of Z (disordered) with decrease in chain flexibility must be arrested by a first order transition to an ordered state. The inference that approach of Z (disordered) to values <1 presages a thermodynamic transition of second order is tenable only if the array of ordered configurations, not comprehended by theories in which the mean field of unoccupied lattice sites is random, can be ignored. PMID:16593214

  15. Relaxation of antiferromagnetic order in spin-1/2 chains following a quantum quench.

    PubMed

    Barmettler, Peter; Punk, Matthias; Gritsev, Vladimir; Demler, Eugene; Altman, Ehud

    2009-04-03

    We study the unitary time evolution of antiferromagnetic order in anisotropic Heisenberg chains that are initially prepared in a pure quantum state far from equilibrium. Our analysis indicates that the antiferromagnetic order imprinted in the initial state vanishes exponentially. Depending on the anisotropy parameter, oscillatory or nonoscillatory relaxation dynamics is observed. Furthermore, the corresponding relaxation time exhibits a minimum at the critical point, in contrast to the usual notion of critical slowing down, from which a maximum is expected.

  16. Fractal dimensions of wave functions and local spectral measures on the Fibonacci chain

    NASA Astrophysics Data System (ADS)

    Macé, Nicolas; Jagannathan, Anuradha; Piéchon, Frédéric

    2016-05-01

    We present a theoretical framework for understanding the wave functions and spectrum of an extensively studied paradigm for quasiperiodic systems, namely the Fibonacci chain. Our analytical results, which are obtained in the limit of strong modulation of the hopping amplitudes, are in good agreement with published numerical data. In the perturbative limit, we show a symmetry of wave functions under permutation of site and energy indices. We compute the wave-function renormalization factors and from them deduce analytical expressions for the fractal exponents corresponding to individual wave functions, as well as their global averages. The multifractality of wave functions is seen to appear at next-to-leading order in ρ . Exponents for the local spectral density are given, in extremely good accord with numerical calculations. Interestingly, our analytical results for exponents are observed to describe the system rather well even for values of ρ well outside the domain of applicability of perturbation theory.

  17. Nano-confinement induced chain alignment in ordered P3HT nanostructures defined by nanoimprint lithography.

    PubMed

    Aryal, Mukti; Trivedi, Krutarth; Hu, Wenchuang Walter

    2009-10-27

    Control of polymer morphology and chain orientation is of great importance in organic solar cells and field effect transistors (OFETs). Here we report the use of nanoimprint lithography to fabricate large-area, high-density, and ordered nanostructures in conjugated polymer poly(3-hexylthiophene) or P3HT, and also to simultaneously control 3D chain alignment within these P3HT nanostructures. Out-of-plane and in-plane grazing incident X-ray diffraction were used to determine the chain orientation in the imprinted P3HT nanostructures, which shows a strong dependence on their geometry (gratings or pillars). Vertical chain alignment was observed in both nanogratings and nanopillars, indicating strong potential to improve charge transport and optical properties for solar cells in comparison to bulk heterojunction structure. For P3HT nanogratings, pi-pi stacking along the grating direction with an angular distribution of +/-20 degrees was found, which is favorable for OFETs. We propose the chain alignment is induced by the nanoconfinement during nanoimprinting via pi-pi interaction and hydrophobic interaction between polymer chain and mold surfaces.

  18. The Connection Between Local Icosahedral Order in Metallic Liquids and the Nucleation of Ordered Phases

    NASA Technical Reports Server (NTRS)

    Curreri, Peter A. (Technical Monitor); Kelton, K. F.; Gangopadhyay, A.; Lee, G. W.; Hyers, R. W.; Rathz, R. J.; Rogers, J.; Schenk, T.; Simonet, V.; Holland-Moritz, D.

    2003-01-01

    Over fifty years ago, David Turnbull showed that the temperature of many metallic liquids could be decreased far below their equilibrium melting temperature before crystallization occurred. To explain those surprising results, Charles Frank hypothesized that the local structures of undercooled metallic liquids are different from those of crystal phases, containing a significant degree of icosahedral order that is incompatible with extended periodicity. Such structural differences must create a barrier to the formation crystal phases, explaining the observed undercooling behavior. If true, the nucleation from the liquid of phases with extended icosahedral order should be easier. Icosahedral order is often favored in small clusters, as observed recently in liquid-like clusters of pure Pb on the (111) surface of Si, for example. However, it has never been shown that an increasing preference for icosahedral phase formation can be directly linked with the development of icosahedral order in the undercooled liquid. Owing to the combination of very recent advances in levitation techniques and the availability of synchrotron x-ray and high flux neutron facilities, this is shown here.

  19. The Connection Between Local Icosahedral Order in Metallic Liquids and the Nucleation of Ordered Phases

    NASA Technical Reports Server (NTRS)

    Kelton, K. F.; Gangopadhyay, A. K.; Lee, G. W.; Hyers, R. W.; Rathz, T. J.; Rogers, J. R.; Robinson, M. B.; Schenk, T.; Simonet, V.; Holland-Moritz, D.; Curreri, Peter A. (Technical Monitor)

    2002-01-01

    Over fifty years ago, David Turnbull showed that the temperature of many metallic liquids could be decreased far below their equilibrium melting temperature before crystallization occurred. To explain those surprising results, Charles Frank hypothesized that the local structures of undercooled metallic liquids are different from those of crystal phases, containing a significant degree of icosahedral order that is incompatible with extended periodicity. Such structural differences must create a barrier to the formation crystal phases, explaining the observed undercooling behavior. If true, the nucleation from the liquid of phases with extended icosahedral order should be easier. Icosahedral order is often favored in small clusters, as observed recently in liquid-like clusters of pure Pb on the (111) surface of Si(3), for example. However, it has never been shown that an increasing preference for icosahedral phase formation can be directly linked with the development of icosahedral order in the undercooled liquid. Owing to the combination of very recent advances in levitation techniques and the availability of synchrotron X-ray and high flux neutron facilities.

  20. The Connection Between Local Icosahedral Order in Metallic Liquids and the Nucleation Behavior of Ordered Phases

    NASA Technical Reports Server (NTRS)

    Kelton, K. F.; Gangopadhyay, A. K.; Lee, G. W.; Hyers, R. W.; Rathz, T. J.; Rogers, J. R.; Robinson, M. B.; Schenk, T.; Simonet, V.

    2003-01-01

    Over fifty years ago, David Turnbull showed that the temperature of many metallic liquids could be decreased far below their equilibrium melting temperature before crystallization occurred. To explain those surprising results, Charles Frank hypothesized that the local structures of undercooled metallic liquids are different from those of crystal phases, containing a significant degree of icosahedral order that is incompatible with extended periodicity. Such structural differences must create a barrier to the formation crystal phases, explaining the observed undercooling behavior. If true, the nucleation from the liquid of phases with extended icosahedral order should be easier. Icosahedral order is often favored in small clusters, as observed recently in liquid-like clusters of pure Pb on the (111) surface of Si[3], for example. However, it has never been shown that an increasing preference for icosahedral phase formation can be directly linked with the development of icosahedral order in the undercooled liquid. Owing to the combination of very recent advances in levitation techniques and the availability of synchrotron x-ray and high flux neutron facilities, this is shown here.

  1. Anisotropy of the monomer random walk in a polymer melt: local-order and connectivity effects

    NASA Astrophysics Data System (ADS)

    Bernini, S.; Leporini, D.

    2016-05-01

    The random walk of a bonded monomer in a polymer melt is anisotropic due to local order and bond connectivity. We investigate both effects by molecular-dynamics simulations on melts of fully-flexible linear chains ranging from dimers (M  =  2) up to entangled polymers (M  =  200). The corresponding atomic liquid is also considered a reference system. To disentangle the influence of the local geometry and the bond arrangements, and to reveal their interplay, we define suitable measures of the anisotropy emphasising either the former or the latter aspect. Connectivity anisotropy, as measured by the correlation between the initial bond orientation and the direction of the subsequent monomer displacement, shows a slight enhancement due to the local order at times shorter than the structural relaxation time. At intermediate times—when the monomer displacement is comparable to the bond length—a pronounced peak and then decays slowly as t -1/2, becoming negligible when the displacement is as large as about five bond lengths, i.e. about four monomer diameters or three Kuhn lengths. Local-geometry anisotropy, as measured by the correlation between the initial orientation of a characteristic axis of the Voronoi cell and the subsequent monomer dynamics, is affected at shorter times than the structural relaxation time by the cage shape with antagonistic disturbance by the connectivity. Differently, at longer times, the connectivity favours the persistence of the local-geometry anisotropy, which vanishes when the monomer displacement exceeds the bond length. Our results strongly suggest that the sole consideration of the local order is not enough to understand the microscopic origin of the rattling amplitude of the trapped monomer in the cage of the neighbours.

  2. Platypus chain reaction: directional and ordered meiotic pairing of the multiple sex chromosome chain in Ornithorhynchus anatinus.

    PubMed

    Daish, Tasman; Casey, Aaron; Grützner, Frank

    2009-01-01

    Monotremes are phylogenetically and phenotypically unique animals with an unusually complex sex chromosome system that is composed of ten chromosomes in platypus and nine in echidna. These chromosomes are alternately linked (X1Y1, X2Y2, ...) at meiosis via pseudoautosomal regions and segregate to form spermatozoa containing either X or Y chromosomes. The physical and epigenetic mechanisms involved in pairing and assembly of the complex sex chromosome chain in early meiotic prophase I are completely unknown. We have analysed the pairing dynamics of specific sex chromosome pseudoautosomal regions in platypus spermatocytes during prophase of meiosis I. Our data show a highly coordinated pairing process that begins at the terminal Y5 chromosome and completes with the union of sex chromosomes X1Y1. The consistency of this ordered assembly of the chain is remarkable and raises questions about the mechanisms and factors that regulate the differential pairing of sex chromosomes and how this relates to potential meiotic silencing mechanisms and alternate segregation.

  3. An Order Insertion Scheduling Model of Logistics Service Supply Chain Considering Capacity and Time Factors

    PubMed Central

    Yang, Yi; Wang, Shuqing; Liu, Yang

    2014-01-01

    Order insertion often occurs in the scheduling process of logistics service supply chain (LSSC), which disturbs normal time scheduling especially in the environment of mass customization logistics service. This study analyses order similarity coefficient and order insertion operation process and then establishes an order insertion scheduling model of LSSC with service capacity and time factors considered. This model aims to minimize the average unit volume operation cost of logistics service integrator and maximize the average satisfaction degree of functional logistics service providers. In order to verify the viability and effectiveness of our model, a specific example is numerically analyzed. Some interesting conclusions are obtained. First, along with the increase of completion time delay coefficient permitted by customers, the possible inserting order volume first increases and then trends to be stable. Second, supply chain performance reaches the best when the volume of inserting order is equal to the surplus volume of the normal operation capacity in mass service process. Third, the larger the normal operation capacity in mass service process is, the bigger the possible inserting order's volume will be. Moreover, compared to increasing the completion time delay coefficient, improving the normal operation capacity of mass service process is more useful. PMID:25276851

  4. An order insertion scheduling model of logistics service supply chain considering capacity and time factors.

    PubMed

    Liu, Weihua; Yang, Yi; Wang, Shuqing; Liu, Yang

    2014-01-01

    Order insertion often occurs in the scheduling process of logistics service supply chain (LSSC), which disturbs normal time scheduling especially in the environment of mass customization logistics service. This study analyses order similarity coefficient and order insertion operation process and then establishes an order insertion scheduling model of LSSC with service capacity and time factors considered. This model aims to minimize the average unit volume operation cost of logistics service integrator and maximize the average satisfaction degree of functional logistics service providers. In order to verify the viability and effectiveness of our model, a specific example is numerically analyzed. Some interesting conclusions are obtained. First, along with the increase of completion time delay coefficient permitted by customers, the possible inserting order volume first increases and then trends to be stable. Second, supply chain performance reaches the best when the volume of inserting order is equal to the surplus volume of the normal operation capacity in mass service process. Third, the larger the normal operation capacity in mass service process is, the bigger the possible inserting order's volume will be. Moreover, compared to increasing the completion time delay coefficient, improving the normal operation capacity of mass service process is more useful.

  5. Spiral magnetic order and topological superconductivity in a chain of magnetic adatoms on a two-dimensional superconductor

    NASA Astrophysics Data System (ADS)

    Christensen, Morten H.; Schecter, Michael; Flensberg, Karsten; Andersen, Brian M.; Paaske, Jens

    2016-10-01

    We study the magnetic and electronic phases of a one-dimensional (1D) magnetic adatom chain on a 2D superconductor. In particular, we confirm the existence of a "self-organized" 1D topologically nontrivial superconducting phase within the set of subgap Yu-Shiba-Rusinov states formed along the magnetic chain. This phase is stabilized by incommensurate spiral correlations within the magnetic chain that arise from the competition between short-range ferromagnetic and long-range antiferromagnetic electron-induced exchange interactions, similar to a recent study for a 3D superconductor [M. Schecter et al., Phys. Rev. B 93, 140503(R) (2016), 10.1103/PhysRevB.93.140503]. The exchange interactions along diagonal directions are also considered and found to display behavior similar to a 1D substrate when close to half filling. We show that the topological phase diagram is robust against local superconducting order parameter suppression and weak substrate spin-orbit coupling. Lastly, we study the effect of a direct ferromagnetic exchange coupling between the adatoms, and find the region of spiral order in the phase diagram to be significantly enlarged in a wide range of the direct exchange coupling.

  6. Localization in Interacting Fermionic Chains with Quasi-Random Disorder

    NASA Astrophysics Data System (ADS)

    Mastropietro, Vieri

    2017-04-01

    We consider a system of fermions with a quasi-random almost-Mathieu disorder interacting through a many-body short range potential. We establish exponential decay of the zero temperature correlations, indicating localization of the interacting ground state, for weak hopping and interaction and almost everywhere in the frequency and phase; this extends the analysis in Mastropietro (Commun Math Phys 342(1):217-250, 2016) to chemical potentials outside spectral gaps. The proof is based on Renormalization Group and it is inspired by techniques developed to deal with KAM Lindstedt series.

  7. Entanglement and local extremes at an infinite-order quantum phase transition

    SciTech Connect

    Rulli, C. C.; Sarandy, M. S.

    2010-03-15

    The characterization of an infinite-order quantum phase transition (QPT) by entanglement measures is analyzed. To this aim, we consider two closely related solvable spin-1/2 chains, namely, the Ashkin-Teller and the staggered XXZ models. These systems display a distinct pattern of eigenstates but exhibit the same thermodynamics, that is, the same energy spectrum. By performing exact diagonalization, we investigate the behavior of pairwise and block entanglement in the ground state of both models. In contrast with the XXZ chain, we show that pairwise entanglement fails in the characterization of the infinite-order QPT in the Ashkin-Teller model, although it can be achieved by analyzing the distance of the pair state from the separability boundary. Concerning block entanglement, we show that both XXZ and Ashkin-Teller models exhibit identical von Neumann entropies as long as a suitable choice of blocks is performed. Entanglement entropy is then shown to be able to identify the quantum phase diagram, even though its local extremes (either maximum or minimum) may also appear in the absence of any infinite-order QPT.

  8. Effects of conformational ordering on protein/polyelectrolyte electrostatic complexation: ionic binding and chain stiffening

    NASA Astrophysics Data System (ADS)

    Cao, Yiping; Fang, Yapeng; Nishinari, Katsuyoshi; Phillips, Glyn O.

    2016-03-01

    Coupling of electrostatic complexation with conformational transition is rather general in protein/polyelectrolyte interaction and has important implications in many biological processes and practical applications. This work studied the electrostatic complexation between κ-carrageenan (κ-car) and type B gelatin, and analyzed the effects of the conformational ordering of κ-car induced upon cooling in the presence of potassium chloride (KCl) or tetramethylammonium iodide (Me4NI). Experimental results showed that the effects of conformational ordering on protein/polyelectrolyte electrostatic complexation can be decomposed into ionic binding and chain stiffening. At the initial stage of conformational ordering, electrostatic complexation can be either suppressed or enhanced due to the ionic bindings of K+ and I‑ ions, which significantly alter the charge density of κ-car or occupy the binding sites of gelatin. Beyond a certain stage of conformational ordering, i.e., helix content θ > 0.30, the effect of chain stiffening, accompanied with a rapid increase in helix length ζ, becomes dominant and tends to dissociate the electrostatic complexation. The effect of chain stiffening can be theoretically interpreted in terms of double helix association.

  9. Directing alkyl chain ordering of functional phosphorus coupling agents on ZrO2.

    PubMed

    Lomoschitz, Christoph J; Feichtenschlager, Bernhard; Moszner, Norbert; Puchberger, Michael; Müller, Klaus; Abele, Matthias; Kickelbick, Guido

    2011-04-05

    ZrO(2) powder (6.6 m(2)/g) was modified using polymerizable phosphorus-based coupling agents (P-CAs) (i.e., phosphonic acid, phosphoric acid, and bis-phosphonic acid), resulting in densely grafted layers as determined by thermogravimetry and elemental analysis (up to 4.2 molecules/nm(2)). The applied P-CAs contained a methacrylate group, which led to the covalent incorporation of a polymerizable moiety into the grafted layer. To direct the ordering of the alkyl chains in the layer, three different approaches were evaluated with respect to their structure-directing ability by means of FT-IR and nitrogen sorption at 77 K: (i) variation of the chain length, (ii) variation of the anchoring group and (iii) comodification with a defined amount of a nonfunctional phosphonic acid (variation of the functional/nonfunctional acid ratio). It was shown that the chain length and anchoring group size have significant effects on the alkyl chain ordering and morphology of the layer.

  10. High-order sampling schemes for path integrals and Gaussian chain simulations of polymers

    SciTech Connect

    Müser, Martin H.; Müller, Marcus

    2015-05-07

    In this work, we demonstrate that path-integral schemes, derived in the context of many-body quantum systems, benefit the simulation of Gaussian chains representing polymers. Specifically, we show how to decrease discretization corrections with little extra computation from the usual O(1/P{sup 2}) to O(1/P{sup 4}), where P is the number of beads representing the chains. As a consequence, high-order integrators necessitate much smaller P than those commonly used. Particular emphasis is placed on the questions of how to maintain this rate of convergence for open polymers and for polymers confined by a hard wall as well as how to ensure efficient sampling. The advantages of the high-order sampling schemes are illustrated by studying the surface tension of a polymer melt and the interface tension in a binary homopolymers blend.

  11. Diagonalization and Many-Body Localization for a Disordered Quantum Spin Chain.

    PubMed

    Imbrie, John Z

    2016-07-08

    We consider a weakly interacting quantum spin chain with random local interactions. We prove that many-body localization follows from a physically reasonable assumption that limits the extent of level attraction in the statistics of eigenvalues. In a Kolmogorov-Arnold-Moser-style construction, a sequence of local unitary transformations is used to diagonalize the Hamiltonian by deforming the initial tensor-product basis into a complete set of exact many-body eigenfunctions.

  12. Detecting memory and structure in human navigation patterns using Markov chain models of varying order.

    PubMed

    Singer, Philipp; Helic, Denis; Taraghi, Behnam; Strohmaier, Markus

    2014-01-01

    One of the most frequently used models for understanding human navigation on the Web is the Markov chain model, where Web pages are represented as states and hyperlinks as probabilities of navigating from one page to another. Predominantly, human navigation on the Web has been thought to satisfy the memoryless Markov property stating that the next page a user visits only depends on her current page and not on previously visited ones. This idea has found its way in numerous applications such as Google's PageRank algorithm and others. Recently, new studies suggested that human navigation may better be modeled using higher order Markov chain models, i.e., the next page depends on a longer history of past clicks. Yet, this finding is preliminary and does not account for the higher complexity of higher order Markov chain models which is why the memoryless model is still widely used. In this work we thoroughly present a diverse array of advanced inference methods for determining the appropriate Markov chain order. We highlight strengths and weaknesses of each method and apply them for investigating memory and structure of human navigation on the Web. Our experiments reveal that the complexity of higher order models grows faster than their utility, and thus we confirm that the memoryless model represents a quite practical model for human navigation on a page level. However, when we expand our analysis to a topical level, where we abstract away from specific page transitions to transitions between topics, we find that the memoryless assumption is violated and specific regularities can be observed. We report results from experiments with two types of navigational datasets (goal-oriented vs. free form) and observe interesting structural differences that make a strong argument for more contextual studies of human navigation in future work.

  13. Chain extension and inter-chain packing order in rigid-rod polymers as determined by WAXD

    SciTech Connect

    Song, H.H.; Dotrong, M.; Evers, R.C.

    1993-12-31

    Chain extension and inter-chain packing of poly(p-phenylene benzobisthiazole) (PBZT) and its derivatives having pendents such as 2,6-dimethylphenoxy (phenoxy-PBZT) and poly(etherketone) (PBZT-g-PEK) were examined by wide angle x-ray diffraction (WAXD), assuming the polymer chains in a complete nematic phase. Results suggested that the PBZT polymer chains form a ribbon-like conformation rather than of a fully extended rigid-rod. The extent of chain extension of the polymers was highly dependent on the processing history. Much larger chain extension was observed in the highly oriented fibers than in the powders or the bulks. Grafting pendents also reduced the chain extension of rigid-rod polymers, while heat-treatment hardly influenced the chain extension in contrast to the substantial effect noted in the inter-chain packing. The large difference observed in the chain extension between the fibers and the powders or the bulks implied that the individual polymer chains in the fiber might possess quite different physical properties from those of the powders or the bulks.

  14. A facile route to reassemble titania nanoparticles into ordered chain-like networks on substrate.

    PubMed

    Cheng, Ya-Jun; Wolkenhauer, Markus; Bumbu, Gina-Gabriela; Gutmann, Jochen S

    2012-02-13

    A facile route to reassemble titania nanoparticles within the titania-block copolymer composite films has been developed. The titania nanoparticles templated by the amphiphilic block copolymer of poly(styrene)-block-poly (ethylene oxide) (PS-b-PEO) were frozen in the continuous PS matrix. Upon UV exposure, the PS matrix was partially degraded, allowing the titania nanoparticles to rearrange into chain-like networks exhibiting a closer packing. The local structures of the Titania chain-like networks were investigated by both AFM and SEM; the lateral structures and vertical structures of the films were studied by GISAXS and X-ray reflectivity respectively. Both the image analysis and X-ray scattering characterization prove the reassembly of the titania nanoparticles after UV exposure. The mechanism of the nanoparticle assembly is discussed.

  15. First and second order semi-Markov chains for wind speed modeling

    NASA Astrophysics Data System (ADS)

    Prattico, F.; Petroni, F.; D'Amico, G.

    2012-04-01

    The increasing interest in renewable energy leads scientific research to find a better way to recover most of the available energy. Particularly, the maximum energy recoverable from wind is equal to 59.3% of that available (Betz law) at a specific pitch angle and when the ratio between the wind speed in output and in input is equal to 1/3. The pitch angle is the angle formed between the airfoil of the blade of the wind turbine and the wind direction. Old turbine and a lot of that actually marketed, in fact, have always the same invariant geometry of the airfoil. This causes that wind turbines will work with an efficiency that is lower than 59.3%. New generation wind turbines, instead, have a system to variate the pitch angle by rotating the blades. This system able the wind turbines to recover, at different wind speed, always the maximum energy, working in Betz limit at different speed ratios. A powerful system control of the pitch angle allows the wind turbine to recover better the energy in transient regime. A good stochastic model for wind speed is then needed to help both the optimization of turbine design and to assist the system control to predict the value of the wind speed to positioning the blades quickly and correctly. The possibility to have synthetic data of wind speed is a powerful instrument to assist designer to verify the structures of the wind turbines or to estimate the energy recoverable from a specific site. To generate synthetic data, Markov chains of first or higher order are often used [1,2,3]. In particular in [3] is presented a comparison between a first-order Markov chain and a second-order Markov chain. A similar work, but only for the first-order Markov chain, is conduced by [2], presenting the probability transition matrix and comparing the energy spectral density and autocorrelation of real and synthetic wind speed data. A tentative to modeling and to join speed and direction of wind is presented in [1], by using two models, first-order

  16. Electronic spectrum and localization of electronic states in aperiodic quantum dot chains

    NASA Astrophysics Data System (ADS)

    Korotaev, P. Yu.; Vekilov, Yu. Kh.; Kaputkina, N. E.

    2014-02-01

    The electronic energy spectra of aperiodic Thue-Morse, Rudin-Shapiro, and double-periodic quantum dot chains are investigated in the tight-binding approximation. The dependence of the spectrum on all parameters of a "mixed" aperiodic chain model is studied: the electronic energy at quantum dots and the hopping integrals. The electronic degree of localization in the chains under consideration is determined by analyzing the inverse participation ratio. Its spectral distribution and the dependence of the band-averaged degree of localization on these model parameters have been calculated. It is shown that a transition of the system's sites to a resonant state in which the degree of electron localization decreases, while an overlap between the subbands occurs in the spectrum is possible when the parameters are varied.

  17. Localization and Ordering of Lipids Around Aquaporin-0: Protein and Lipid Mobility Effects

    PubMed Central

    Briones, Rodolfo; Aponte-Santamaría, Camilo; de Groot, Bert L.

    2017-01-01

    Hydrophobic matching, lipid sorting, and protein oligomerization are key principles by which lipids and proteins organize in biological membranes. The Aquaporin-0 channel (AQP0), solved by electron crystallography (EC) at cryogenic temperatures, is one of the few protein-lipid complexes of which the structure is available in atomic detail. EC and room-temperature molecular dynamics (MD) of dimyristoylglycerophosphocholine (DMPC) annular lipids around AQP0 show similarities, however, crystal-packing and temperature might affect the protein surface or the lipids distribution. To understand the role of temperature, lipid phase, and protein mobility in the localization and ordering of AQP0-lipids, we used MD simulations of an AQP0-DMPC bilayer system. Simulations were performed at physiological and at DMPC gel-phase temperatures. To decouple the protein and lipid mobility effects, we induced gel-phase in the lipids or restrained the protein. We monitored the lipid ordering effects around the protein. Reducing the system temperature or inducing lipid gel-phase had a marginal effect on the annular lipid localization. However, restraining the protein mobility increased the annular lipid localization around the whole AQP0 surface, resembling EC. The distribution of the inter-phosphate and hydrophobic thicknesses showed that stretching of the DMPC annular layer around AQP0 surface is the mechanism that compensates the hydrophobic mismatch in this system. The distribution of the local area-per-lipid and the acyl-chain order parameters showed particular fluid- and gel-like areas that involved several lipid layers. These areas were in contact with the surfaces of higher and lower protein mobility, respectively. We conclude that the AQP0 surfaces induce specific fluid- and gel-phase prone areas. The presence of these areas might guide the AQP0 lipid sorting interactions with other membrane components, and is compatible with the squared array oligomerization of AQP0 tetramers

  18. Perturbative approach for non local and high order derivative theories

    SciTech Connect

    Avilez, Ana A.; Vergara, J. David

    2009-04-20

    We propose a reduction method of classical phase space of high order derivative theories in singular and non singular cases. The mechanism is to reduce the high order phase space by imposing suplementary constraints, such that the evolution takes place in a submanifold where high order degrees of freedom are absent. The reduced theory is ordinary and is cured of the usual high order theories diseases, it approaches well low energy dynamics.

  19. Global order and local disorder in brain maps.

    PubMed

    Rothschild, Gideon; Mizrahi, Adi

    2015-07-08

    Maps serve as a ubiquitous organizing principle in the mammalian brain. In several sensory systems, such as audition, vision, and somatosensation, topographic maps are evident throughout multiple levels of brain pathways. Topographic maps, like retinotopy and tonotopy, persist from the receptor surface up to the cortex. Other maps, such as those of orientation preference in the visual cortex, are first created in the cortex itself. Despite the prevalence of topographic maps, it is still not clear what function they subserve. Although maps are topographically smooth at the macroscale, they are often locally heterogeneous. Here, we review studies describing the anatomy and physiology of topographic maps across various spatial scales, from the smooth macroscale to the heterogeneous local microarchitecture, with emphasis on maps of the visual and auditory systems. We discuss the potential advantages of local heterogeneity in brain maps, how they reflect complex cortical connectivity, and how they may impact sensory coding and local computations.

  20. Ultrastructural localizations of J chains in the chicken bursa of Fabricius at different stages of development.

    PubMed

    Moriya, O

    1995-07-01

    Before and after hatching, J-chain positive cells (JPC) were observed by immunoelectron microscopy in the chicken bursa of Fabricius. JPC were mostly lymphocytes, but epithelial cells were also detected as JPC. During the embryonic stage, J chains were mostly associated as patches with surface membranes. Furthermore, there was a diffuse localization in the cytoplasm. After hatching, J chains showed a similar subcellular localization as was seen before hatching. However, J chains were frequently detected in the cytoplasm, and rarely on the surface membranes after hatching. Staining intensities by corresponding antisera were stronger in the hatched chickens than in embryos. From these findings one may conclude that J chains are synthesized even at an early stage of B cell differentiation during embryonic life and are continuously produced at the later differentiation stages of B-cell lineage. The increased amounts of J chains estimated by staining intensity seem to coincide with B cell maturation and may correlate with signalling of IgM synthesis.

  1. Affording and Constraining Local Moral Orders in Teacher-Led Ability-Based Mathematics Groups

    ERIC Educational Resources Information Center

    Tait-McCutcheon, Sandi; Shuker, Mary Jane; Higgins, Joanna; Loveridge, Judith

    2015-01-01

    How teachers position themselves and their students can influence the development of afforded or constrained local moral orders in ability-based teacher-led mathematics lessons. Local moral orders are the negotiated discursive practices and interactions of participants in the group. In this article, the developing local moral orders of 12 teachers…

  2. Low-Power Light Guiding and Localization in Optoplasmonic Chains Obtained by Directed Self-Assembly

    PubMed Central

    Ahn, Wonmi; Zhao, Xin; Hong, Yan; Reinhard, Björn M.

    2016-01-01

    Optoplasmonic structures contain plasmonic components embedded in a defined photonic environment to create synergistic interactions between photonic and plasmonic components. Here, we show that chains of optical microspheres containing gold nanoparticles in their evanescent field combine the light guiding properties of a microsphere chain with the light localizing properties of a plasmonic nanoantenna. We implement these materials through template guided self-assembly and investigate their fundamental electromagnetic working principles through combination of electromagnetic simulations and experimental characterization. We demonstrate that optoplasmonic chains implemented by directed self-assembly achieve a significant reduction in guiding losses when compared with conventional plasmonic waveguides and, at the same time, retain the light localizing properties of plasmonic antennas at pre-defined locations. The results reinforce the potential of optoplasmonic structures for realizing low-loss optical interconnects with high bandwidth. PMID:26931149

  3. Low-power light guiding and localization in optoplasmonic chains obtained by directed self-assembly

    DOE PAGES

    Ahn, Wonmi; Zhao, Xin; Hong, Yan; ...

    2016-03-02

    Here, optoplasmonic structures contain plasmonic components embedded in a defined photonic environment to create synergistic interactions between photonic and plasmonic components. Here, we show that chains of optical microspheres containing gold nanoparticles in their evanescent field combine the light guiding properties of a microsphere chain with the light localizing properties of a plasmonic nanoantenna. We implement these materials through template guided self-assembly and investigate their fundamental electromagnetic working principles through combination of electromagnetic simulations and experimental characterization. We demonstrate that optoplasmonic chains implemented by directed self-assembly achieve a significant reduction in guiding losses when compared with conventional plasmonic waveguides and,more » at the same time, retain the light localizing properties of plasmonic antennas at pre-defined locations. The results reinforce the potential of optoplasmonic structures for realizing low-loss optical interconnects with high bandwidth.« less

  4. Low-power light guiding and localization in optoplasmonic chains obtained by directed self-assembly

    SciTech Connect

    Ahn, Wonmi; Zhao, Xin; Hong, Yan; Reinhard, Bjorn M.

    2016-03-02

    Here, optoplasmonic structures contain plasmonic components embedded in a defined photonic environment to create synergistic interactions between photonic and plasmonic components. Here, we show that chains of optical microspheres containing gold nanoparticles in their evanescent field combine the light guiding properties of a microsphere chain with the light localizing properties of a plasmonic nanoantenna. We implement these materials through template guided self-assembly and investigate their fundamental electromagnetic working principles through combination of electromagnetic simulations and experimental characterization. We demonstrate that optoplasmonic chains implemented by directed self-assembly achieve a significant reduction in guiding losses when compared with conventional plasmonic waveguides and, at the same time, retain the light localizing properties of plasmonic antennas at pre-defined locations. The results reinforce the potential of optoplasmonic structures for realizing low-loss optical interconnects with high bandwidth.

  5. Localization of Short-Chain Polyphosphate Enhances its Ability to Clot Flowing Blood Plasma

    PubMed Central

    Yeon, Ju Hun; Mazinani, Nima; Schlappi, Travis S.; Chan, Karen Y. T.; Baylis, James R.; Smith, Stephanie A.; Donovan, Alexander J.; Kudela, Damien; Stucky, Galen D.; Liu, Ying; Morrissey, James H.; Kastrup, Christian J.

    2017-01-01

    Short-chain polyphosphate (polyP) is released from platelets upon platelet activation, but it is not clear if it contributes to thrombosis. PolyP has increased propensity to clot blood with increased polymer length and when localized onto particles, but it is unknown whether spatial localization of short-chain polyP can accelerate clotting of flowing blood. Here, numerical simulations predicted the effect of localization of polyP on clotting under flow, and this was tested in vitro using microfluidics. Synthetic polyP was more effective at triggering clotting of flowing blood plasma when localized on a surface than when solubilized in solution or when localized as nanoparticles, accelerating clotting at 10–200 fold lower concentrations, particularly at low to sub-physiological shear rates typical of where thrombosis occurs in large veins or valves. Thus, sub-micromolar concentrations of short-chain polyP can accelerate clotting of flowing blood plasma under flow at low to sub-physiological shear rates. However, a physiological mechanism for the localization of polyP to platelet or vascular surfaces remains unknown. PMID:28186112

  6. Localization of Short-Chain Polyphosphate Enhances its Ability to Clot Flowing Blood Plasma

    NASA Astrophysics Data System (ADS)

    Yeon, Ju Hun; Mazinani, Nima; Schlappi, Travis S.; Chan, Karen Y. T.; Baylis, James R.; Smith, Stephanie A.; Donovan, Alexander J.; Kudela, Damien; Stucky, Galen D.; Liu, Ying; Morrissey, James H.; Kastrup, Christian J.

    2017-02-01

    Short-chain polyphosphate (polyP) is released from platelets upon platelet activation, but it is not clear if it contributes to thrombosis. PolyP has increased propensity to clot blood with increased polymer length and when localized onto particles, but it is unknown whether spatial localization of short-chain polyP can accelerate clotting of flowing blood. Here, numerical simulations predicted the effect of localization of polyP on clotting under flow, and this was tested in vitro using microfluidics. Synthetic polyP was more effective at triggering clotting of flowing blood plasma when localized on a surface than when solubilized in solution or when localized as nanoparticles, accelerating clotting at 10–200 fold lower concentrations, particularly at low to sub-physiological shear rates typical of where thrombosis occurs in large veins or valves. Thus, sub-micromolar concentrations of short-chain polyP can accelerate clotting of flowing blood plasma under flow at low to sub-physiological shear rates. However, a physiological mechanism for the localization of polyP to platelet or vascular surfaces remains unknown.

  7. Localization of Short-Chain Polyphosphate Enhances its Ability to Clot Flowing Blood Plasma.

    PubMed

    Yeon, Ju Hun; Mazinani, Nima; Schlappi, Travis S; Chan, Karen Y T; Baylis, James R; Smith, Stephanie A; Donovan, Alexander J; Kudela, Damien; Stucky, Galen D; Liu, Ying; Morrissey, James H; Kastrup, Christian J

    2017-02-10

    Short-chain polyphosphate (polyP) is released from platelets upon platelet activation, but it is not clear if it contributes to thrombosis. PolyP has increased propensity to clot blood with increased polymer length and when localized onto particles, but it is unknown whether spatial localization of short-chain polyP can accelerate clotting of flowing blood. Here, numerical simulations predicted the effect of localization of polyP on clotting under flow, and this was tested in vitro using microfluidics. Synthetic polyP was more effective at triggering clotting of flowing blood plasma when localized on a surface than when solubilized in solution or when localized as nanoparticles, accelerating clotting at 10-200 fold lower concentrations, particularly at low to sub-physiological shear rates typical of where thrombosis occurs in large veins or valves. Thus, sub-micromolar concentrations of short-chain polyP can accelerate clotting of flowing blood plasma under flow at low to sub-physiological shear rates. However, a physiological mechanism for the localization of polyP to platelet or vascular surfaces remains unknown.

  8. Mitigating valley-driven localization in atomically thin dopant chains in Si

    NASA Astrophysics Data System (ADS)

    Dusko, Amintor; Saraiva, A. L.; Koiller, Belita

    2016-09-01

    A theoretical study of the localization properties of nanowires of dopants in silicon (Si) fabricated by ionic implantation or scanning tunnel microscope lithography is presented for a model incorporating the currently unavoidable imprecision in individual donor positioning. Experiments have shown that Ohm's law holds in some cases, in apparent defiance to the Anderson localization theory in one dimension. We investigate how valley interference affects the traditional theory of electronic structure of disordered systems. Each isolated donor orbital is realistically described by multivalley effective-mass theory. We extend this model to describe chains of donors as a linear combination of dopant orbitals. Disorder in donor positioning is taken into account, leading to an intricate disorder distribution of hoppings between nearest-neighbor donor sites (donor-donor tunnel coupling)—an effect of valley interference. A decay length, related to the usual localization length, is obtained for phosphorous (P) donor chains from a transfer-matrix approach and is further compared with the chain length. We quantitatively determine the impact of uncertainties δ R in the implantation position relative to a target and also compare our results with those obtained without valley interference. We analyze systematically the aimed interdonor separation dependence (R0) and show that fairly diluted donor chains (R0=7.7 nm) may be as long as 100 nm before the effective onset of Anderson localization, as long as the positioning error is under a lattice parameter (δ R <0.543 nm).

  9. Non-chain pulsed DF laser with an average power of the order of 100 W

    NASA Astrophysics Data System (ADS)

    Pan, Qikun; Xie, Jijiang; Wang, Chunrui; Shao, Chunlei; Shao, Mingzhen; Chen, Fei; Guo, Jin

    2016-07-01

    The design and performance of a closed-cycle repetitively pulsed DF laser are described. The Fitch circuit and thyratron switch are introduced to realize self-sustained volume discharge in SF6-D2 mixtures. The influences of gas parameters and charging voltage on output characteristics of non-chain pulsed DF laser are experimentally investigated. In order to improve the laser power stability over a long period of working time, zeolites with different apertures are used to scrub out the de-excitation particles produced in electric discharge. An average output power of the order of 100 W was obtained at an operating repetition rate of 50 Hz, with amplitude difference in laser pulses <8 %. And under the action of micropore alkaline zeolites, the average power fell by 20 % after the laser continuing working 100 s at repetition frequency of 50 Hz.

  10. Discrete breathers in a mass-in-mass chain with Hertzian local resonators

    NASA Astrophysics Data System (ADS)

    Wallen, S. P.; Lee, J.; Mei, D.; Chong, C.; Kevrekidis, P. G.; Boechler, N.

    2017-02-01

    We report on the existence of discrete breathers in a one-dimensional, mass-in-mass chain with linear intersite coupling and nonlinear, precompressed Hertzian local resonators, which is motivated by recent studies of the dynamics of microspheres adhered to elastic substrates. After predicting theoretically the existence of discrete breathers in the continuum and anticontinuum limits of intersite coupling, we use numerical continuation to compute a family of breathers interpolating between the two regimes in a finite chain, where the displacement profiles of the breathers are localized around one lattice site. We then analyze the frequency-amplitude dependence of the breathers by performing numerical continuation on a linear eigenmode (vanishing amplitude) solution of the system near the upper band gap edge. Finally, we use direct numerical integration of the equations of motion to demonstrate the formation and evolution of the identified localized modes in energy-conserving and dissipative scenarios, including within settings that may be relevant to future experimental studies.

  11. Discrete breathers in a mass-in-mass chain with Hertzian local resonators.

    PubMed

    Wallen, S P; Lee, J; Mei, D; Chong, C; Kevrekidis, P G; Boechler, N

    2017-02-01

    We report on the existence of discrete breathers in a one-dimensional, mass-in-mass chain with linear intersite coupling and nonlinear, precompressed Hertzian local resonators, which is motivated by recent studies of the dynamics of microspheres adhered to elastic substrates. After predicting theoretically the existence of discrete breathers in the continuum and anticontinuum limits of intersite coupling, we use numerical continuation to compute a family of breathers interpolating between the two regimes in a finite chain, where the displacement profiles of the breathers are localized around one lattice site. We then analyze the frequency-amplitude dependence of the breathers by performing numerical continuation on a linear eigenmode (vanishing amplitude) solution of the system near the upper band gap edge. Finally, we use direct numerical integration of the equations of motion to demonstrate the formation and evolution of the identified localized modes in energy-conserving and dissipative scenarios, including within settings that may be relevant to future experimental studies.

  12. Local dynamics for high-order semilinear hyperbolic equations

    NASA Astrophysics Data System (ADS)

    Volevich, L. R.; Shirikyan, A. R.

    2000-06-01

    This paper is devoted to studying high-order semilinear hyperbolic equations. It is assumed that the equation is a small perturbation of an equation with real constant coefficients and that the roots of the full symbol of the unperturbed equation with respect to the variable \\tau dual to time are either separated from the imaginary axis or lie outside the domain \

  13. Local Intermolecular Order Controls Photoinduced Charge Separation at Donor/Acceptor Interfaces in Organic Semiconductors

    SciTech Connect

    Feier, Hilary M.; Reid, Obadiah G.; Pace, Natalie A.; Park, Jaehong; Bergkamp, Jesse J.; Sellinger, Alan; Gust, Devens; Rumbles, Garry

    2016-03-23

    How free charge is generated at organic donor-acceptor interfaces is an important question, as the binding energy of the lowest energy (localized) charge transfer states should be too high for the electron and hole to escape each other. Recently, it has been proposed that delocalization of the electronic states participating in charge transfer is crucial, and aggregated or otherwise locally ordered structures of the donor or the acceptor are the precondition for this electronic characteristic. The effect of intermolecular aggregation of both the polymer donor and fullerene acceptor on charge separation is studied. In the first case, the dilute electron acceptor triethylsilylhydroxy-1,4,8,11,15,18,22,25-octabutoxyphthalocyaninatosilicon(IV) (SiPc) is used to eliminate the influence of acceptor aggregation, and control polymer order through side-chain regioregularity, comparing charge generation in 96% regioregular (RR-) poly(3-hexylthiophene) (P3HT) with its regiorandom (RRa-) counterpart. In the second case, ordered phases in the polymer are eliminated by using RRa-P3HT, and phenyl-C61-butyric acid methyl ester (PC61BM) is used as the acceptor, varying its concentration to control aggregation. Time-resolved microwave conductivity, time-resolved photoluminescence, and transient absorption spectroscopy measurements show that while ultrafast charge transfer occurs in all samples, long-lived charge carriers are only produced in films with intermolecular aggregates of either RR-P3HT or PC61BM, and that polymer aggregates are just as effective in this regard as those of fullerenes.

  14. Hierarchical supramolecular ordering with biaxial orientation of a combined main-chain/side-chain liquid-crystalline polymer obtained from radical polymerization of 2-vinylterephthalate.

    PubMed

    Xie, He-Lou; Jie, Chang-Kai; Yu, Zhen-Qiang; Liu, Xuan-Bo; Zhang, Hai-Liang; Shen, Zhihao; Chen, Er-Qiang; Zhou, Qi-Feng

    2010-06-16

    The liquid-crystalline (LC) phase structures and transitions of a combined main-chain/side-chain LC polymer (MCSCLCP) 1 obtained from radical polymerization of a 2-vinylterephthalate, poly(2,5-bis{[6-(4-butoxy-4'-oxybiphenyl) hexyl]oxycarbonyl}styrene), were studied using differential scanning calorimetry, one- and two-dimensional wide-angle X-ray diffraction (1D and 2D WAXD), and polarized light microscopy. We have found that 1 with sufficiently high molecular weight can self-assemble into a hierarchical structure with double orderings on the nanometer and subnanometer scales at low temperatures. The main chains of 1, which are rodlike as a result of the "jacketing" effect generated by the central rigid portion of the side chains laterally attached to every second carbon atom along the polyethylene backbone, form a 2D centered rectangular scaffold. The biphenyl-containing side chains fill the space between the main chains, forming a smectic E (SmE)-like structure with the side-chain axis perpendicular to that of the main chain. This biaxial orientation of 1 was confirmed by our 2D WAXD experiments through three orthogonal directions. The main-chain scaffold remains when the SmE-like packing is melted at elevated temperatures. Further heating leads to a normal smectic A (SmA) structure followed by the isotropic state. We found that when an external electric field was applied, the main-chain scaffold greatly inhibited the motion of the biphenyls. While the main chains gain a sufficiently high mobility in the SmA phase, macroscopic orientation of 1 can be achieved using a rather weak electric field, implying that the main and side chains with orthogonal directions can move cooperatively. Our work demonstrates that when two separate components, one offering the "jacketing" effect to the normally flexible backbone and the other with mesogens that form surrounding LC phases, are introduced simultaneously into the side chains, the polymer obtained can be described as an

  15. Weak chaos in the disordered nonlinear Schroedinger chain: Destruction of Anderson localization by Arnold diffusion

    SciTech Connect

    Basko, D.M.

    2011-07-15

    Research Highlights: > In a one-dimensional disordered chain of oscillators all normal modes are localized. > Nonlinearity leads to chaotic dynamics. > Chaos is concentrated on rare chaotic spots. > Chaotic spots drive energy exchange between oscillators. > Macroscopic transport coefficients are obtained. - Abstract: The subject of this study is the long-time equilibration dynamics of a strongly disordered one-dimensional chain of coupled weakly anharmonic classical oscillators. It is shown that chaos in this system has a very particular spatial structure: it can be viewed as a dilute gas of chaotic spots. Each chaotic spot corresponds to a stochastic pump which drives the Arnold diffusion of the oscillators surrounding it, thus leading to their relaxation and thermalization. The most important mechanism of equilibration at long distances is provided by random migration of the chaotic spots along the chain, which bears analogy with variable-range hopping of electrons in strongly disordered solids. The corresponding macroscopic transport equations are obtained.

  16. Geodesics for efficient creation and propagation of order along Ising spin chains

    SciTech Connect

    YuanHaidong; Glaser, Steffen J.; Khaneja, Navin

    2007-07-15

    Experiments in coherent nuclear and electron magnetic resonance, and optical spectroscopy correspond to control of quantum mechanical ensembles, guiding them from initial to final target states by unitary transformations. The control inputs (pulse sequences) that accomplish these unitary transformations should take as little time as possible so as to minimize the effects of relaxation and decoherence and to optimize the sensitivity of the experiments. Here we give efficient syntheses of various unitary transformations on Ising spin chains of arbitrary length. The efficient realization of the unitary transformations presented here is obtained by computing geodesics on a sphere under a special metric. We show that contrary to the conventional belief, it is possible to propagate a spin order along an Ising spin chain with coupling strength J (in units of Hz), significantly faster than (2J){sup -1} per step. The methods presented here are expected to be useful for immediate and future applications involving control of spin dynamics in coherent spectroscopy and quantum information processing.

  17. Modeling anomalous radar propagation using first-order two-state Markov chains

    NASA Astrophysics Data System (ADS)

    Haddad, B.; Adane, A.; Mesnard, F.; Sauvageot, H.

    In this paper, it is shown that radar echoes due to anomalous propagations (AP) can be modeled using Markov chains. For this purpose, images obtained in southwestern France by means of an S-band meteorological radar recorded every 5 min in 1996 were considered. The daily mean surfaces of AP appearing in these images are sorted into two states and their variations are then represented by a binary random variable. The Markov transition matrix, the 1-day-lag autocorrelation coefficient as well as the long-term probability of having each of both states are calculated on a monthly basis. The same kind of modeling was also applied to the rainfall observed in the radar dataset under study. The first-order two-state Markov chains are then found to fit the daily variations of either AP or rainfall areas very well. For each month of the year, the surfaces filled by both types of echo follow similar stochastic distributions, but their autocorrelation coefficient is different. Hence, it is suggested that this coefficient is a discriminant factor which could be used, among other criteria, to improve the identification of AP in radar images.

  18. Multivariate High Order Statistics of Measurements of the Temporal Evolution of Fission Chain-Reactions

    SciTech Connect

    Mattingly, J.K.

    2001-03-08

    The development of high order statistical analyses applied to measurements of the temporal evolution of fission chain-reactions is described. These statistics are derived via application of Bayes' rule to conditional probabilities describing a sequence of events in a fissile system beginning with the initiation of a chain-reaction by source neutrons and ending with counting events in a collection of neutron-sensitive detectors. Two types of initiating neutron sources are considered: (1) a directly observable source introduced by the experimenter (active initiation), and (2) a source that is intrinsic to the system and is not directly observable (passive initiation). The resulting statistics describe the temporal distribution of the population of prompt neutrons in terms of the time-delays between members of a collection (an n-tuplet) of correlated detector counts, that, in turn, may be collectively correlated with a detected active source neutron emission. These developments are a unification and extension of Rossi-a, pulsed neutron, and neutron noise methods, each of which measure the temporal distribution of pairs of correlated events, to produce a method that measures the temporal distribution of n-tuplets of correlated counts of arbitrary dimension n. In general the technique should expand present capabilities in the analysis of neutron counting measurements.

  19. Monte Carlo simulations of a polymer chain conformation. The effectiveness of local moves algorithms and estimation of entropy.

    PubMed

    Mańka, Agnieszka; Nowicki, Waldemar; Nowicka, Grażyna

    2013-09-01

    A linear chain on a simple cubic lattice was simulated by the Metropolis Monte Carlo method using a combination of local and non-local chain modifications. Kink-jump, crankshaft, reptation and end-segment moves were used for local changes of the chain conformation, while for non-local chain rearrangements the "cut-and-paste" algorithm was employed. The statistics of local micromodifications was examined. An approximate method for estimating the conformational entropy of a polymer chain, based on the efficiency of the kink-jump motion respecting chain continuity and excluded volume constraints, was proposed. The method was tested by calculating the conformational entropy of the undisturbed chain, the chain under tension and in different solvent conditions (athermal, theta and poor) and also of the chain confined in a slit. The results of these test calculations are qualitatively consistent with expectations. Moreover, the obtained values of the conformational entropy of self avoiding chain with ends fixed over different separations, agree very well with the available literature data.

  20. A model for local current decay in a superconducting LR chain

    SciTech Connect

    Garavaglia, T.; Kauffmann, K.

    1991-04-01

    Solutions are given for the decay of the local current in both a finite and an infinite superconducting circuit consisting of a linear array of loops each containing in series an inductance L and in parallel a resistance R. Numerical results obtained from these solutions are given, and the results for local current decay for both cases are compared The properties of polynomials associated with the finite chain solution and two generating functions along with the method of solution of the diffusion type equation associated with the infinite chain model are discussed in the appendices. These solutions are used to obtain insight into the nature of the time decay of the currents in the loops resulting from crossings of the strands forming the superconducting cable of the SSC dipole magnets.

  1. Scaffolding, ladders, chains, and rare ferrimagnetism in intermetallic borides: electronic structure calculations and magnetic ordering.

    PubMed

    Brgoch, Jakoah; Goerens, Christian; Fokwa, Boniface P T; Miller, Gordon J

    2011-05-04

    The electronic structures of "Ti(9-n)Fe(2+n)Ru(18)B(8)" (n=0, 0.5, 1, 2, 3), in connection to the recently synthesized Ti(9-n)Fe(2+n)Ru(18)B(8) (n=1, 2), have been investigated and analyzed using LSDA tight-binding calculations to elucidate the distribution of Fe and Ti, to determine the maximum Fe content, and to explore possible magnetic structures to interpret experimental magnetization results. Through a combination of calculations on specific models and using the rigid band approximation, which is validated by the DOS curves for "Ti(9-n)Fe(2+n)Ru(18)B(8)" (n=0, 0.5, 1, 2, 3), mixing of Fe and Ti is anticipated at both the 2b- and 4h-chain sites. The model "Ti(8.5)Fe(2.5)Ru(18)B(8)" (n=0.5) revealed that both Brewer-type Ti-Ru interactions as well as ligand field splitting of the Fe 3d orbitals regulated the observed valence electron counts between 220 and 228 electrons/formula unit. Finally, models of magnetic structures were created using "Ti(6)Fe(5)Ru(18)B(8)" (n=3). A rigid band analysis of the LSDA DOS curves concluded preferred ferromagnetic ordering at low Fe content (n≤0.75) and ferrimagnetic ordering at higher Fe content (n>0.75). Ferrimagnetism arises from antiferromagnetic exchange coupling in the scaffold of Fe1-ladder and 4h-chain sites.

  2. Is remote stretching based on myofascial chains as effective as local exercise? A randomised-controlled trial.

    PubMed

    Wilke, J; Vogt, L; Niederer, D; Banzer, W

    2016-11-07

    Lower limb stretching based on myofascial chains has been demonstrated to increase cervical range of motion (ROM) in the sagittal plane. It is, however, unknown whether such remote exercise is as effective as local stretching. To resolve this research deficit, 63 healthy participants (36 ± 13 years, ♂32) were randomly assigned to one of three groups: remote stretching of the lower limb (LLS), local stretching of the cervical spine (CSS) or inactive control (CON). Prior (M1), immediately post (M2) and 5 min following intervention (M3), maximal cervical ROM was assessed. Non-parametric data analysis (Kruskal-Wallis tests and adjusted post hoc Dunn tests) revealed significant differences between the disposed conditions. With one exception (cervical spine rotation after CSS at M2, P > .05), both LLS and CSS increased cervical ROM compared to the control group in all movement planes and at all measurements (P < .05). Between LLS and CSS, no statistical differences were found (P > .05). Lower limb stretching based on myofascial chains induces similar acute improvements in cervical ROM as local exercise. Therapists might consequently consider its use in programme design. However, as the attained effects do not seem to be direction-specific, further research is warranted in order to provide evidence-based recommendations.

  3. Noniterative local second order Mo/ller{endash}Plesset theory: Convergence with local correlation space

    SciTech Connect

    Maslen, P.E.; Head-Gordon, M.

    1998-11-01

    We extend our noniterative local correlation method [P. E. Maslen and M. Head-Gordon, Chem. Phys. Lett., {bold 283}, 102 (1998)] by defining a hierarchy of local spaces, ranging from small to large. The accuracy of the local method is then examined as a function of the size of the local space. A medium size local space recovers 98{percent} of the MP2 correlation energy, and reproduces fine details of the potential energy surface such as rotational barriers with an RMS error of 0.2 kcal/mol and a maximum error of 0.4 kcal/mol. A large local space recovers 99.5{percent} of the correlation energy and yields rotational barriers with a RMS error of 0.05 kcal/mol and a maximum error of 0.1 kcal/mol, at significantly increased computational cost. {copyright} {ital 1998 American Institute of Physics.}

  4. Disorder from order among anisotropic next-nearest-neighbor Ising spin chains in SrHo2O4

    DOE PAGES

    Wen, J. -J.; Tian, W.; Garlea, V. O.; ...

    2015-02-26

    In this study, we describe why Ising spin chains with competing interactions in SrHo2O4 segregate into ordered and disordered ensembles at low temperatures (T). Using elastic neutron scattering, magnetization, and specific heat measurements, the two distinct spin chains are inferred to have Néel (↑↓↑↓) and double-Néel (↑↑↓↓) ground states, respectively. Below TN = 0.68(2)K, the Néel chains develop three-dimensional long range order (LRO), which arrests further thermal equilibration of the double-Néel chains so they remain in a disordered incommensurate state for T below TS = 0.52(2)K. SrHo2O4 distills an important feature of incommensurate low dimensional magnetism: kinetically trapped topological defectsmore » in a quasi–d–dimensional spin system can preclude order in d + 1 dimensions.« less

  5. Vector-spin-chirality order in a dimerized frustrated spin-1/2 chain

    NASA Astrophysics Data System (ADS)

    Ueda, Hiroshi; Onoda, Shigeki

    2014-01-01

    A frustrated spin-1/2 XXZ chain model comprising a ferromagnetic nearest-neighbor coupling with the bond alternation, J1(1±δ)<0, and an antiferromagnetic second-neighbor exchange coupling J2>0 is studied at zero and weak magnetic fields by means of density-matrix renormalization-group calculations of order parameters, correlation functions, and the entanglement entropy, as well as an Abelian bosonization analysis. At zero magnetic field, the bond alternation δ >0 suppresses the gapless phase characterized by a vector-chiral (VC) long-range order (LRO) and a quasi-LRO of an incommensurate spin spiral, whereas this phase occupies a large region in the space of J1/J2 and the easy-plane exchange anisotropy for δ =0 [S. Furukawa et al., Phys. Rev. Lett. 105, 257205 (2010), 10.1103/PhysRevLett.105.257205]. Then, four gapped phases are found to appear as the exchange anisotropy varies from the SU(2)-symmetric case to the U(1)-symmetric case: the Haldane dimer (D+) phase with the same sign of the x ,y- and z-component dimer order parameters, two VC dimer (VCD+/VCD-) phases with the sign of the z-component dimer order parameter being unaltered/reversed, and the even-parity dimer (D-) phase. At small magnetic fields, a field-induced ring-exchange interaction, which is proportional to a staggered scalar chirality and a magnetic flux penetrating the associated triangle, drives a transition from the D- phase into a VC-Neel-dimer (VCND) phase, but not from the D+ phase. This VCND phase is stable up to the large magnetic field at which the Zeeman term closes the spin gap. A possible relevance to Rb2Cu2Mo3O12 is discussed.

  6. A novel local pattern descriptor--local vector pattern in high-order derivative space for face recognition.

    PubMed

    Fan, Kuo-Chin; Hung, Tsung-Yung

    2014-07-01

    In this paper, a novel local pattern descriptor generated by the proposed local vector pattern (LVP) in high-order derivative space is presented for use in face recognition. Based on the vector of each pixel constructed by computing the values between the referenced pixel and the adjacent pixels with diverse distances from different directions, the vector representation of the referenced pixel is generated to provide the 1D structure of micropatterns. With the devise of pairwise direction of vector for each pixel, the LVP reduces the feature length via comparative space transform to encode various spatial surrounding relationships between the referenced pixel and its neighborhood pixels. Besides, the concatenation of LVPs is compacted to produce more distinctive features. To effectively extract more detailed discriminative information in a given subregion, the vector of LVP is refined by varying local derivative directions from the n th-order LVP in (n-1) th-order derivative space, which is a much more resilient structure of micropatterns than standard local pattern descriptors. The proposed LVP is compared with the existing local pattern descriptors including local binary pattern (LBP), local derivative pattern (LDP), and local tetra pattern (LTrP) to evaluate the performances from input grayscale face images. In addition, extensive experiments conducting on benchmark face image databases, FERET, CAS-PEAL, CMU-PIE, Extended Yale B, and LFW, demonstrate that the proposed LVP in high-order derivative space indeed performs much better than LBP, LDP, and LTrP in face recognition.

  7. An Efficient Algorithm to Perform Local Concerted Movements of a Chain Molecule

    PubMed Central

    Zamuner, Stefano; Rodriguez, Alex; Seno, Flavio; Trovato, Antonio

    2015-01-01

    The devising of efficient concerted rotation moves that modify only selected local portions of chain molecules is a long studied problem. Possible applications range from speeding the uncorrelated sampling of polymeric dense systems to loop reconstruction and structure refinement in protein modeling. Here, we propose and validate, on a few pedagogical examples, a novel numerical strategy that generalizes the notion of concerted rotation. The usage of the Denavit-Hartenberg parameters for chain description allows all possible choices for the subset of degrees of freedom to be modified in the move. They can be arbitrarily distributed along the chain and can be distanced between consecutive monomers as well. The efficiency of the methodology capitalizes on the inherent geometrical structure of the manifold defined by all chain configurations compatible with the fixed degrees of freedom. The chain portion to be moved is first opened along a direction chosen in the tangent space to the manifold, and then closed in the orthogonal space. As a consequence, in Monte Carlo simulations detailed balance is easily enforced without the need of using Jacobian reweighting. Moreover, the relative fluctuations of the degrees of freedom involved in the move can be easily tuned. We show different applications: the manifold of possible configurations is explored in a very efficient way for a protein fragment and for a cyclic molecule; the “local backbone volume”, related to the volume spanned by the manifold, reproduces the mobility profile of all-α helical proteins; the refinement of small protein fragments with different secondary structures is addressed. The presented results suggest our methodology as a valuable exploration and sampling tool in the context of bio-molecular simulations. PMID:25825903

  8. An efficient algorithm to perform local concerted movements of a chain molecule.

    PubMed

    Zamuner, Stefano; Rodriguez, Alex; Seno, Flavio; Trovato, Antonio

    2015-01-01

    The devising of efficient concerted rotation moves that modify only selected local portions of chain molecules is a long studied problem. Possible applications range from speeding the uncorrelated sampling of polymeric dense systems to loop reconstruction and structure refinement in protein modeling. Here, we propose and validate, on a few pedagogical examples, a novel numerical strategy that generalizes the notion of concerted rotation. The usage of the Denavit-Hartenberg parameters for chain description allows all possible choices for the subset of degrees of freedom to be modified in the move. They can be arbitrarily distributed along the chain and can be distanced between consecutive monomers as well. The efficiency of the methodology capitalizes on the inherent geometrical structure of the manifold defined by all chain configurations compatible with the fixed degrees of freedom. The chain portion to be moved is first opened along a direction chosen in the tangent space to the manifold, and then closed in the orthogonal space. As a consequence, in Monte Carlo simulations detailed balance is easily enforced without the need of using Jacobian reweighting. Moreover, the relative fluctuations of the degrees of freedom involved in the move can be easily tuned. We show different applications: the manifold of possible configurations is explored in a very efficient way for a protein fragment and for a cyclic molecule; the "local backbone volume", related to the volume spanned by the manifold, reproduces the mobility profile of all-α helical proteins; the refinement of small protein fragments with different secondary structures is addressed. The presented results suggest our methodology as a valuable exploration and sampling tool in the context of bio-molecular simulations.

  9. Spectroscopic effects of disorder and vibrational localization in mixed-halide metal-halide chain solids

    SciTech Connect

    Love, S.P.; Scott, B.; Worl, L.A.; Huckett, S.C.; Saxena, A.; Huang, X.Z.; Bishop, A.R.; Swanson, B.I.

    1993-02-01

    Resonance Raman techniques, together with lattice-dynamics and Peierls-Hubbard modelling, are used to explore the electronic and vibrational dynamics of the quasi-one-dimensional metal-halogen chain solids [Pt(en){sub 2}][R(en){sub 2}X{sub 2}](ClO{sub 4}){sub 4}, (en = C{sub 2}H{sub 8}N{sub 2} and X=Cl, Br), abbreviated ``PLX.`` The mixed-halide materials PtCl{sub 1-x}Br{sub x} and PtCl{sub 1-x}I{sub x} consist of long mixed chains with heterojunctions between segments of the two constituent materials. Thus, in addition to providing mesoscale modulation of the chain electronic states, they serve as prototypes for elucidating the properties to be expected for macroscopic heterojunctions of these highly nonlinear materials. Once a detailed understanding of the various local vibrational modes occurring in these disordered solids is developed, the electronic structure of the chain segments and junctions can be probed by tuning the Raman excitation through their various electronic resonances.

  10. Performance evaluation of Warshall algorithm and dynamic programming for Markov chain in local sequence alignment.

    PubMed

    Khan, Mohammad Ibrahim; Kamal, Md Sarwar

    2015-03-01

    Markov Chain is very effective in prediction basically in long data set. In DNA sequencing it is always very important to find the existence of certain nucleotides based on the previous history of the data set. We imposed the Chapman Kolmogorov equation to accomplish the task of Markov Chain. Chapman Kolmogorov equation is the key to help the address the proper places of the DNA chain and this is very powerful tools in mathematics as well as in any other prediction based research. It incorporates the score of DNA sequences calculated by various techniques. Our research utilize the fundamentals of Warshall Algorithm (WA) and Dynamic Programming (DP) to measures the score of DNA segments. The outcomes of the experiment are that Warshall Algorithm is good for small DNA sequences on the other hand Dynamic Programming are good for long DNA sequences. On the top of above findings, it is very important to measure the risk factors of local sequencing during the matching of local sequence alignments whatever the length.

  11. Chebyshev-polynomial expansion of the localization length of Hermitian and non-Hermitian random chains

    NASA Astrophysics Data System (ADS)

    Hatano, Naomichi; Feinberg, Joshua

    2016-12-01

    We study Chebyshev-polynomial expansion of the inverse localization length of Hermitian and non-Hermitian random chains as a function of energy. For Hermitian models, the expansion produces this energy-dependent function numerically in one run of the algorithm. This is in strong contrast to the standard transfer-matrix method, which produces the inverse localization length for a fixed energy in each run. For non-Hermitian models, as in the transfer-matrix method, our algorithm computes the inverse localization length for a fixed (complex) energy. We also find a formula of the Chebyshev-polynomial expansion of the density of states of non-Hermitian models. As explained in detail, our algorithm for non-Hermitian models may be the only available efficient algorithm for finding the density of states of models with interactions.

  12. Chain-based order and quantum spin liquids in dipolar spin ice

    NASA Astrophysics Data System (ADS)

    McClarty, P. A.; Sikora, O.; Moessner, R.; Penc, K.; Pollmann, F.; Shannon, N.

    2015-09-01

    Recent experiments on the spin-ice material Dy2Ti2O7 suggest that the Pauling "ice entropy," characteristic of its classical Coulombic spin-liquid state, may be lost at low temperatures [Pomaranski et al., Nat. Phys. 9, 353 (2013), 10.1038/nphys2591]. However, despite nearly two decades of intensive study, the nature of the equilibrium ground state of spin ice remains uncertain. Here we explore how long-range dipolar interactions D , short-range exchange interactions, and quantum fluctuations combine to determine the ground state of dipolar spin ice. We identify the organizational principle that ordered ground states are selected from a set of "chain states" in which dipolar interactions are exponentially screened. Using both quantum and classical Monte Carlo simulation, we establish phase diagrams as a function of quantum tunneling g and temperature T , and find that only a very small gc≪D is needed to stabilize a quantum spin liquid ground state. We discuss the implications of these results for Dy2Ti2O7 .

  13. Phase and orientational ordering of low molecular weight rod molecules in a quenched liquid crystalline polymer matrix with mobile side chains

    NASA Astrophysics Data System (ADS)

    Gutman, Lorin; Cao, Jianshu; Swager, Tim M.

    2004-06-01

    We study the phase diagram and orientational ordering of guest liquid crystalline (LC) rods immersed in a quenched host made of a liquid crystalline polymer (LCP) matrix with mobile side chains. The LCP matrix lies below the glass transition of the polymer backbone. The side chains are mobile and can align to the guest rod molecules in a plane normal to the local LCP chain contour. A field theoretic formulation for this system is proposed and the effects of the LCP matrix on LC ordering are determined numerically. We obtain simple analytical equations for the nematic/isotropic phase diagram boundaries. Our calculation show a nematic-nematic (N/N) first order transition from a guest stabilized to a guest-host stabilized region and the possibility of a reentrant transition from a guest stabilized nematic region to a host only stabilized regime separated by an isotropic phase. A detailed study of thermodynamic variables and interactions on orientational ordering and phases is carried out and the relevance of our predictions to experiments and computer simulations is presented.

  14. Operations and Maintenance Task Order (OMTO)/Southern Border Initiative (SBInet) Supply Chain Approach

    DTIC Science & Technology

    2012-01-01

    Initiative Network (SBInet) Supply Chain approach in the areas of lead times between repairs, spares inventory, and the identification of failure trends...The availability rate of the platform(s) needed to be improved because the current supply chain process enacted by the government did not work in a

  15. Oscillator strengths, first-order properties, and nuclear gradients for local ADC(2)

    SciTech Connect

    Schütz, Martin

    2015-06-07

    We describe theory and implementation of oscillator strengths, orbital-relaxed first-order properties, and nuclear gradients for the local algebraic diagrammatic construction scheme through second order. The formalism is derived via time-dependent linear response theory based on a second-order unitary coupled cluster model. The implementation presented here is a modification of our previously developed algorithms for Laplace transform based local time-dependent coupled cluster linear response (CC2LR); the local approximations thus are state specific and adaptive. The symmetry of the Jacobian leads to considerable simplifications relative to the local CC2LR method; as a result, a gradient evaluation is about four times less expensive. Test calculations show that in geometry optimizations, usually very similar geometries are obtained as with the local CC2LR method (provided that a second-order method is applicable). As an exemplary application, we performed geometry optimizations on the low-lying singlet states of chlorophyllide a.

  16. Oscillator strengths, first-order properties, and nuclear gradients for local ADC(2)

    NASA Astrophysics Data System (ADS)

    Schütz, Martin

    2015-06-01

    We describe theory and implementation of oscillator strengths, orbital-relaxed first-order properties, and nuclear gradients for the local algebraic diagrammatic construction scheme through second order. The formalism is derived via time-dependent linear response theory based on a second-order unitary coupled cluster model. The implementation presented here is a modification of our previously developed algorithms for Laplace transform based local time-dependent coupled cluster linear response (CC2LR); the local approximations thus are state specific and adaptive. The symmetry of the Jacobian leads to considerable simplifications relative to the local CC2LR method; as a result, a gradient evaluation is about four times less expensive. Test calculations show that in geometry optimizations, usually very similar geometries are obtained as with the local CC2LR method (provided that a second-order method is applicable). As an exemplary application, we performed geometry optimizations on the low-lying singlet states of chlorophyllide a.

  17. National Regulations and Guidelines and the Local Follow-Up in the Chain of Actions in Special Education

    ERIC Educational Resources Information Center

    Nilsen, Sven; Herlofsen, Camilla

    2012-01-01

    The topic of this article is the chain of actions in special education in Norwegian compulsory schooling. The main research question is: how do local practise concur with national regulations and guidelines in different phases of the chain of actions in special education? The study is carried out as an evaluation study. The criteria on which the…

  18. Long-range magnetic order and interchain interactions in the S=2 chain system MnCl3 (bpy)

    DOE PAGES

    Fishman, Randy S.; Shinozaki, Shin-ichi; Okutani, Akira; ...

    2016-09-28

    Here,more » a compound with very weakly interacting chains, MnCl3(bpy), has attracted a great deal of attention as a possible S=2 Haldane chain. However, long-range magnetic order of the chains prevents the Haldane gap from developing below 11.5 K. Based on a four-sublattice model, a description of the antiferromagnetic resonance (AFMR) spectrum up to frequencies of 1.5 THz and magnetic fields up to 50 T indicates that the interchain coupling is indeed quite small but that the Dzaloshinskii-Moriya interaction produced by broken inversion symmetry is substantial (0.12 meV). In addition, the antiferromagnetic, nearest-neighbor interaction within each chain (3.3 meV) is significantly stronger than previously reported. The excitation spectrum of this S=2 compound is well described by a 1/S expansion about the classical limit.« less

  19. Generation of concurrence between two qubits locally coupled to a one-dimensional spin chain

    NASA Astrophysics Data System (ADS)

    Nag, Tanay; Dutta, Amit

    2016-08-01

    We consider a generalized central spin model, consisting of two central qubits and an environmental spin chain (with periodic boundary condition) to which these central qubits are locally and weakly connected either at the same site or at two different sites separated by a distance d . Our purpose is to study the subsequent temporal generation of entanglement, quantified by concurrence, when initially the qubits are in an unentangled state. In the equilibrium situation, we show that the concurrence survives for a larger value of d when the environmental spin chain is critical. Importantly, a common feature observed both in the equilibrium and the nonequilibrium situations while the latter is created by a sudden but global change of the environmental transverse field is that the two qubits become maximally entangled for the critical quenching. Following a nonequilibrium evolution of the spin chain, our study for d ≠0 indicates that there exists a threshold time above which concurrence attains a finite value. Additionally, we show that the number of independent decohering channels (DCs) is determined by d as well as the local difference of the transverse field of the two underlying Hamiltonians governing the time evolution; the concurrence can be enhanced by a higher number of independent channels. The qualitatively similar behavior displayed by the concurrence for critical and off-critical quenches, as reported here, is characterized by analyzing the nonequilibrium evolution of these channels. The concurrence is maximum when the decoherence factor or the echo associated with the most rapidly DC decays to zero; on the contrary, the condition when the concurrence vanishes is determined nontrivially by the associated decay of one of the intermediate DCs. Analyzing the reduced density of a single qubit, we also explain the observation that the dephasing rate is always slower than the unentanglement rate. We further establish that the maximally and minimally decohering

  20. Antiferromagnetic S=1/2 Spin Chain Driven by p-Orbital Ordering in CsO2

    NASA Astrophysics Data System (ADS)

    Riyadi, Syarif; Zhang, Baomin; de Groot, Robert A.; Caretta, Antonio; van Loosdrecht, Paul H. M.; Palstra, Thomas T. M.; Blake, Graeme R.

    2012-05-01

    We demonstrate, using a combination of experiment and density functional theory, that orbital ordering drives the formation of a one-dimensional (1D) S=1/2 antiferromagnetic spin chain in the 3D rocksalt structure of cesium superoxide (CsO2). The magnetic superoxide anion (O2-) exhibits degeneracy of its 2p-derived molecular orbitals, which is lifted by a structural distortion on cooling. A spin chain is then formed by zigzag ordering of the half-filled superoxide orbitals, promoting a superexchange pathway mediated by the pz orbitals of Cs+ along only one crystal direction. This scenario is analogous to the 3d-orbital-driven spin chain found in the perovskite KCuF3 and is the first example of an inorganic quantum spin system with unpaired p electrons.

  1. Coexistence of energy diffusion and local thermalization in nonequilibrium XXZ spin chains with integrability breaking.

    PubMed

    Mendoza-Arenas, J J; Clark, S R; Jaksch, D

    2015-04-01

    In this work we analyze the simultaneous emergence of diffusive energy transport and local thermalization in a nonequilibrium one-dimensional quantum system, as a result of integrability breaking. Specifically, we discuss the local properties of the steady state induced by thermal boundary driving in a XXZ spin chain with staggered magnetic field. By means of efficient large-scale matrix product simulations of the equation of motion of the system, we calculate its steady state in the long-time limit. We start by discussing the energy transport supported by the system, finding it to be ballistic in the integrable limit and diffusive when the staggered field is finite. Subsequently, we examine the reduced density operators of neighboring sites and find that for large systems they are well approximated by local thermal states of the underlying Hamiltonian in the nonintegrable regime, even for weak staggered fields. In the integrable limit, on the other hand, this behavior is lost, and the identification of local temperatures is no longer possible. Our results agree with the intuitive connection between energy diffusion and thermalization.

  2. 14N solid-state NMR: a sensitive probe of the local order in zeolites.

    PubMed

    Dib, Eddy; Mineva, Tzonka; Gaveau, Philippe; Alonso, Bruno

    2013-11-14

    Local order in as-synthesised zeolites templated by tetraalkylammonium cations is proven from solid-state (14)N NMR and related quadrupolar parameters, opening new perspectives in the study of porous materials.

  3. Photoinduced changes of surface order in coumarin side-chain polymer films used for liquid crystal photoalignment

    SciTech Connect

    Bergmann, G.; Jackson, P.O.; Hogg, J.H.C.; Stirner, T.; O'Neill, M.; Duffy, W.L.; Kelly, S.M.; Clark, G.F.

    2005-08-08

    Specular x-ray reflectivity probes morphological changes in a crosslinkable coumarin photoalignment polymer film resulting from ultraviolet irradiation. An ordered surface layer with density oscillations compatible with planar side-chain alignment is obtained before irradiation. The ordering is enhanced in the early stages of crosslinking. This is attributed to the photoinduced increase of mobility of the side-chains resulting from the creation of free volume by the crosslinking process. The expansion of the thin film confirms that free volume is created. The surface ordering decreases with prolonged ultraviolet irradiation because of increased material viscosity resulting from a high crosslinked density. The implications of surface ordering on liquid crystal photoalignment are discussed.

  4. Magnetic ordering in the ultrapure site-diluted spin chain materials SrCu1 -xNixO2

    NASA Astrophysics Data System (ADS)

    Simutis, G.; Thede, M.; Saint-Martin, R.; Mohan, A.; Baines, C.; Guguchia, Z.; Khasanov, R.; Hess, C.; Revcolevschi, A.; Büchner, B.; Zheludev, A.

    2016-06-01

    The muon spin rotation technique is used to study magnetic ordering in ultrapure samples of SrCu1 -xNixO2 , an archetypical S =1 /2 antiferromagnetic Heisenberg chain system with a small number of S =1 defects. The ordered state in the parent compound is shown to be highly homogeneous, contrary to a previous report [M. Matsuda et al., Phys. Rev. B 55, R11953 (1997), 10.1103/PhysRevB.55.R11953]. Even a minute number of Ni impurities results in inhomogeneous order and a decrease of the transition temperature. At as little as 0.5 % Ni concentration, magnetic ordering is entirely suppressed. The results are compared to previous theoretical studies of weakly coupled spin chains with site defects.

  5. Non-local bias contribution to third-order galaxy correlations

    NASA Astrophysics Data System (ADS)

    Bel, J.; Hoffmann, K.; Gaztañaga, E.

    2015-10-01

    We study halo clustering bias with second- and third-order statistics of halo and matter density fields in the Marenostrum Institut de Ciències de l'Espai (MICE) Grand Challenge simulation. We verify that two-point correlations deliver reliable estimates of the linear bias parameters at large scales, while estimations from the variance can be significantly affected by non-linear and possibly non-local contributions to the bias function. Combining three-point auto- and cross-correlations we find, for the first time in configuration space, evidence for the presence of such non-local contributions. These contributions are consistent with predicted second-order non-local effects on the bias functions originating from the dark matter tidal field. Samples of massive haloes show indications of bias (local or non-local) beyond second order. Ignoring non-local bias causes 20-30 and 5-10 per cent overestimation of the linear bias from three-point auto- and cross-correlations, respectively. We study two third-order bias estimators that are not affected by second-order non-local contributions. One is a combination of three-point auto- and cross-correlations. The other is a combination of third-order one- and two-point cumulants. Both methods deliver accurate estimations of the linear bias. Ignoring non-local bias causes higher values of the second-order bias from three-point correlations. Our results demonstrate that third-order statistics can be employed for breaking the growth-bias degeneracy.

  6. Kullback-Leibler Divergence-Based Differential Evolution Markov Chain Filter for Global Localization of Mobile Robots.

    PubMed

    Martín, Fernando; Moreno, Luis; Garrido, Santiago; Blanco, Dolores

    2015-09-16

    One of the most important skills desired for a mobile robot is the ability to obtain its own location even in challenging environments. The information provided by the sensing system is used here to solve the global localization problem. In our previous work, we designed different algorithms founded on evolutionary strategies in order to solve the aforementioned task. The latest developments are presented in this paper. The engine of the localization module is a combination of the Markov chain Monte Carlo sampling technique and the Differential Evolution method, which results in a particle filter based on the minimization of a fitness function. The robot's pose is estimated from a set of possible locations weighted by a cost value. The measurements of the perceptive sensors are used together with the predicted ones in a known map to define a cost function to optimize. Although most localization methods rely on quadratic fitness functions, the sensed information is processed asymmetrically in this filter. The Kullback-Leibler divergence is the basis of a cost function that makes it possible to deal with different types of occlusions. The algorithm performance has been checked in a real map. The results are excellent in environments with dynamic and unmodeled obstacles, a fact that causes occlusions in the sensing area.

  7. Local states in one-dimensional CDW (charge density wave) materials: Spectral signatures for polarons and bipolarons in MX chains

    SciTech Connect

    Swanson, B. I.; Donohoe, R. J.; Worl, L. A.; Bulou, A. D.F.; Arrington, C. A.; Gammel, J. T.; Saxena, A.; Bishop, A. R.

    1990-01-01

    We have undertaken a combined theoretical and experimental effort directed toward the examination of both the ground and defect states in halide-bridged mixed-valence metal linear chains materials as they are tuned within and between broken symmetry phases. Novel low-dimensional highly correlated electronic materials offer a difficult theoretical challenge as we must span from a description of electronic structure on a molecular scale to the meso scale structure that is intrinsic to these solids. Our theoretical effort at Los Alamos combines quantum chemistry, band structure calculations, and many body modeling using Peierls-Hubbard Hamiltonians in order to model ground and local states. The experimental effort combines synthesis and a variety of microscopic structural and spectroscopic probes and macroscopic measurements in an effort to fully characterize both ground and local states as these materials are tuned in the phase boundary regions between broken symmetry states. The present article summarizes some of our recent research using optical spectroscopy to obtain signatures of photoexcited and intrinsic local states and compares these experimental results with Peierls-Hubbard calculations of the optical properties of these materials. Details concerning the theoretical and experimental approaches can be found elsewhere.

  8. Kullback-Leibler Divergence-Based Differential Evolution Markov Chain Filter for Global Localization of Mobile Robots

    PubMed Central

    Martín, Fernando; Moreno, Luis; Garrido, Santiago; Blanco, Dolores

    2015-01-01

    One of the most important skills desired for a mobile robot is the ability to obtain its own location even in challenging environments. The information provided by the sensing system is used here to solve the global localization problem. In our previous work, we designed different algorithms founded on evolutionary strategies in order to solve the aforementioned task. The latest developments are presented in this paper. The engine of the localization module is a combination of the Markov chain Monte Carlo sampling technique and the Differential Evolution method, which results in a particle filter based on the minimization of a fitness function. The robot’s pose is estimated from a set of possible locations weighted by a cost value. The measurements of the perceptive sensors are used together with the predicted ones in a known map to define a cost function to optimize. Although most localization methods rely on quadratic fitness functions, the sensed information is processed asymmetrically in this filter. The Kullback-Leibler divergence is the basis of a cost function that makes it possible to deal with different types of occlusions. The algorithm performance has been checked in a real map. The results are excellent in environments with dynamic and unmodeled obstacles, a fact that causes occlusions in the sensing area. PMID:26389914

  9. Renormalization group calculations for wetting transitions of infinite order and continuously varying order: local interface Hamiltonian approach.

    PubMed

    Indekeu, J O; Koga, K; Hooyberghs, H; Parry, A O

    2013-08-01

    We study the effect of thermal fluctuations on the wetting phase transitions of infinite order and of continuously varying order, recently discovered within a mean-field density-functional model for three-phase equilibria in systems with short-range forces and a two-component order parameter. Using linear functional renormalization group calculations within a local interface Hamiltonian approach, we show that the infinite-order transitions are robust. The exponential singularity (implying 2-α(s)=∞) of the surface free energy excess at infinite-order wetting as well as the precise algebraic divergence (with β(s)=-1) of the wetting layer thickness are not modified as long as ω<2, with ω the dimensionless wetting parameter that measures the strength of thermal fluctuations. The interface width diverges algebraically and universally (with ν([perpendicular])=1/2). In contrast, the nonuniversal critical wetting transitions of finite but continuously varying order are modified when thermal fluctuations are taken into account, in line with predictions from earlier calculations on similar models displaying weak, intermediate, and strong fluctuation regimes.

  10. Dynamics of helical worm-like chains. VIII. Higher-order subspace approximations to dielectric and magnetic relaxation and fluorescence depolarization for flexible chains

    NASA Astrophysics Data System (ADS)

    Yamakawa, Hiromi; Yoshizaki, Takenao; Fujii, Motoharu

    1986-04-01

    Following the general scheme developed in the preceding paper (paper VII), dielectric and magnetic relaxation and fluorescence depolarization for flexible chain polymers in dilute solution are reinvestigated on the basis of the discrete helical worm-like chain in the higher-order subspace approximation. A comparison of theory with experiment is made with respect to the dielectric correlation time τD, the spin-lattice relaxation time T1, the spin-spin relaxation time T2, the nuclear Overhauser enhancement (NOE), the fluorescence emission anisotropy r(t), the average fluorescence anisotropy r¯, and the fluorescence correlation time τF. It is found that there is agreement between the diameters of the chains determined from these dynamic properties and those from chemical structures, better than in the previous crude subspace approximation, indicating that the theory is remarkably improved in the present approximation. The magnetic correlation time τM is in general not an observable, and therefore an empirical equation to be used for its determination from the observed T1 is constructed. It is then found that there is good correlation between the dynamic chain stiffness τX/τ0X and the static chain stiffness λ-1, where τ0X is the correlation time of the isolated subbody (monomer unit) with X=D, M, and F; τX/τ0X is a monotonically increasing function of λ-1 nearly independent of X as far as perpendicular dipoles are concerned. An explanation of this result is given. However, the dependence of τX on temperature cannot be explained very satisfactorily.

  11. Magnetic ordering in the frustrated J1 - J2 Ising chain candidate BaNd2O4

    DOE PAGES

    Aczel, Adam A.; Li, Ling; Garlea, Vasile O.; ...

    2014-10-06

    The AR2O4 family (R = rare earth) has recently been attracting interest as a new series of frustrated magnets, with the magnetic R atoms forming zigzag chains running along the c axis. In this paper, we have investigated polycrystalline BaNd2O4 with a combination of magnetization, heat-capacity, and neutron powder diffraction measurements. Magnetic Bragg peaks are observed below TN = 1.7 K, and they can be indexed with a propagation vector of k = (0,1/2,1/2). The signal from magnetic diffraction is well described by long-range ordering of only one of the two types of Nd zigzag chains, with collinear up-up-down-down intrachainmore » spin configurations (double Néel state). Furthermore, low-temperature magnetization and heat-capacity measurements reveal two magnetic-field-induced spin transitions at 2.75 and 4 T for T = 0.46 K. The high-field phase is paramagnetic, while the intermediate-field state may arise from a spin transition of the long-range ordered Nd chains. Finally, one possible candidate for the field-induced ordered state corresponds to an up-up-down intrachain spin configuration, as predicted for a classical J1-J2 Ising chain with a double Néel ground state in zero field.« less

  12. Improvements to local projective noise reduction through higher order and multiscale refinements

    NASA Astrophysics Data System (ADS)

    Moore, Jack Murdoch; Small, Michael; Karrech, Ali

    2015-06-01

    The broad spectrum characteristic of signals from nonlinear systems obstructs noise reduction techniques developed for linear systems. Local projection was developed to reduce noise while preserving nonlinear deterministic structures, and a second order refinement to local projection which was proposed ten years ago does so particularly effectively. It involves adjusting the origin of the projection subspace to better accommodate the geometry of the attractor. This paper describes an analytic motivation for the enhancement from which follows further higher order and multiple scale refinements. However, the established enhancement is frequently as or more effective than the new filters arising from solely geometric considerations. Investigation of the way that measurement errors reinforce or cancel throughout the refined local projection procedure explains the special efficacy of the existing enhancement, and leads to a new second order refinement offering widespread gains. Different local projective filters are found to be best suited to different noise levels. At low noise levels, the optimal order increases as noise increases. At intermediate levels second order tends to be optimal, while at high noise levels prototypical local projection is most effective. The new higher order filters perform better relative to established filters for longer signals or signals corresponding to higher dimensional attractors.

  13. Local stability of a five dimensional food chain model in the ocean

    NASA Astrophysics Data System (ADS)

    Kusumawinahyu, W. M.; Hidayatulloh, M. R.

    2014-02-01

    This paper discuss a food chain model on a microbiology ecosystem in the ocean, where predation process occurs. Four population growth rates are discussed, namely bacteria, phytoplankton, zooplankton, and protozoa growth rate. When the growth of nutrient density is also considered, the model is governed by a five dimensional dynamical system. The system considered in this paper is a modification of a model proposed by Hadley and Forbes [1], by taking Holling Type I as the functional response. For sake of simplicity, the model needs to be scaled. Dynamical behavior, such as existence condition of equilibrium points and their local stability are addressed. There are eight equilibrium points, where two of them exist under certain conditions. Three equilibrium points are unstable, while two points stable under certain conditions and the other three points are stable if the Ruth-Hurwitz criteria are satisfied. Numerical simulations are carried out to illustrate analytical findings.

  14. Influence of molecular order on the local work function of nanographene architectures: a Kelvin-probe force microscopy study.

    PubMed

    Palermo, Vincenzo; Palma, Matteo; Tomović, Zeljko; Watson, Mark D; Friedlein, Rainer; Müllen, Klaus; Samorì, Paolo

    2005-11-11

    We report a Kelvin-probe force microscopy (KPFM) investigation on the structural and electronic properties of different submicron-scale supramolecular architectures of a synthetic nanographene, including extended layers, percolated networks and broken patterns grown from solutions at surfaces. This study made it possible to determine the local work function (WF) of the different pi-conjugated nanostructures adsorbed on mica with a resolution below 10 nm and 0.05 eV. It revealed that the WF strongly depends on the local molecular order at the surface, in particular on the delocalization of electrons in the pi-states, on the molecular orientation at surfaces, on the molecular packing density, on the presence of defects in the film and on the different conformations of the aliphatic peripheral chains that might cover the conjugated core. These results were confirmed by comparing the KPFM-estimated local WF of layers supported on mica, where the molecules are preferentially packed edge-on on the substrate, with the ultraviolet photoelectron spectroscopy microscopically measured WF of layers adsorbed on graphite, where the molecules should tend to assemble face-on at the surface. It appears that local WF studies are of paramount importance for understanding the electronic properties of active organic nanostructures, being therefore fundamental for the building of high-performance organic electronic devices, including field-effect transistors, light-emitting diodes and solar cells.

  15. A Local Order Parameter-Based Method for Simulation of Free Energy Barriers in Crystal Nucleation.

    PubMed

    Eslami, Hossein; Khanjari, Neda; Müller-Plathe, Florian

    2017-03-14

    While global order parameters have been widely used as reaction coordinates in nucleation and crystallization studies, their use in nucleation studies is claimed to have a serious drawback. In this work, a local order parameter is introduced as a local reaction coordinate to drive the simulation from the liquid phase to the solid phase and vice versa. This local order parameter holds information regarding the order in the first- and second-shell neighbors of a particle and has different well-defined values for local crystallites and disordered neighborhoods but is insensitive to the type of the crystal structure. The order parameter is employed in metadynamics simulations to calculate the solid-liquid phase equilibria and free energy barrier to nucleation. Our results for repulsive soft spheres and the Lennard-Jones potential, LJ(12-6), reveal better-resolved solid and liquid basins compared with the case in which a global order parameter is used. It is also shown that the configuration space is sampled more efficiently in the present method, allowing a more accurate calculation of the free energy barrier and the solid-liquid interfacial free energy. Another feature of the present local order parameter-based method is that it is possible to apply the bias potential to regions of interest in the order parameter space, for example, on the largest nucleus in the case of nucleation studies. In the present scheme for metadynamics simulation of the nucleation in supercooled LJ(12-6) particles, unlike the cases in which global order parameters are employed, there is no need to have an estimate of the size of the critical nucleus and to refine the results with the results of umbrella sampling simulations. The barrier heights and the nucleation pathway obtained from this method agree very well with the results of former umbrella sampling simulations.

  16. Adsorption, Ordering, and Local Environments of Surfactant-Encapsulated Polyoxometalate Ions Probed at the Air–Water Interface

    DOE PAGES

    Doughty, Benjamin; Yin, Panchao; Ma, Ying-Zhong

    2016-07-23

    The continued development and application of surfactant-encapsulated polyoxometalates (SEPs) relies on understanding the ordering and organization of species at their interface and how these are impacted by the various local environments to which they are exposed. In this paper, we report on the equilibrium properties of two common SEPs adsorbed to the air–water interface and probed with surface-specific vibrational sum-frequency generation (SFG) spectroscopy. These results reveal clear shifts in vibrational band positions, the magnitude of which scales with the charge of the SEP core, which is indicative of a static field effect on the surfactant coating and the associated localmore » chemical environment. This static field also induces ordering in surrounding water molecules that is mediated by charge screening via the surface-bound surfactants. From these SFG measurements, we are able to show that Mo132-based SEPs are more polar than Mo72V30 SEPs. Disorder in the surfactant chain packing at the highly curved SEP surfaces is attributed to large conic volumes that can be sampled without interactions with neighboring chains. Measurements of adsorption isotherms yield free energies of adsorption to the air–water interface of -46.8 ± 0.4 and -44.8 ± 1.2 kJ/mol for the Mo132 and Mo72V30 SEPs, respectively, indicating a strong propensity for the fluid surface. Finally, the influence of intermolecular interactions on the surface adsorption energies is discussed.« less

  17. Local order and long range correlations in imidazolium halide ionic liquids: a combined molecular dynamics and XAS study.

    PubMed

    Migliorati, Valentina; Serva, Alessandra; Aquilanti, Giuliana; Pascarelli, Sakura; D'Angelo, Paola

    2015-07-07

    A thorough characterization of the structural properties of alkylimidazolium halide ionic liquids (ILs), namely 1-alkyl-3-methylimidazolium bromide ([Cnmim]Br with n = 5, 6, 8, 10) and iodide ([C6mim]I), has been carried out by combining molecular dynamics simulations and EXAFS spectroscopy. The existence of a local order in [Cnmim]Br ILs has been evidenced, with anions and imidazolium head groups forming a local three-dimensional bonding pattern that is common to all the [Cnmim]Br IL family, regardless of the length of the alkyl chain attached to the cation. On the other hand, upon alkyl chain elongation significant differences have been highlighted in the long-range structure of these ILs. Theoretical X-ray structure factors have been calculated from MD simulations and a low q peak has been found for all [Cnmim]Br ILs, indicating the existence of long-range structural correlations. The low q peak moves to smaller q values corresponding to longer distances, increases in intensity and sharpens with increasing alkyl chain length on the cation. Similarities and differences between the ion three-dimensional arrangements in [C6mim]Br and [C6mim]I were highlighted and the structural arrangement of Br(-) and I(-) was found to be different in the proximity of the most acidic hydrogen atom of the imidazolium ring: the I(-) ion is preferentially located above and below the ring plane, while the Br(-) ion has a high probability also to be coplanar with the imidazolium ring. A quantitative analysis of the Br and I K-edge EXAFS spectra of alkylimidazolium halide ILs has been carried out based on the microscopic description of the systems derived from MD simulations. A very good agreement between theoretical and experimental EXAFS signals has been obtained, allowing us to assess the reliability of the MD structural results for all the alkylimidazolium halide ILs investigated in this work.

  18. Optimal economic order quantity for buyer-distributor-vendor supply chain with backlogging derived without derivatives

    NASA Astrophysics Data System (ADS)

    Teng, Jinn-Tsair; Cárdenas-Barrón, Leopoldo Eduardo; Lou, Kuo-Ren; Wee, Hui Ming

    2013-05-01

    In this article, we first complement an inappropriate mathematical error on the total cost in the previously published paper by Chung and Wee [2007, 'Optimal the Economic Lot Size of a Three-stage Supply Chain With Backlogging Derived Without Derivatives', European Journal of Operational Research, 183, 933-943] related to buyer-distributor-vendor three-stage supply chain with backlogging derived without derivatives. Then, an arithmetic-geometric inequality method is proposed not only to simplify the algebraic method of completing prefect squares, but also to complement their shortcomings. In addition, we provide a closed-form solution to integral number of deliveries for the distributor and the vendor without using complex derivatives. Furthermore, our method can solve many cases in which their method cannot, because they did not consider that a squared root of a negative number does not exist. Finally, we use some numerical examples to show that our proposed optimal solution is cheaper to operate than theirs.

  19. Fourth order exponential time differencing method with local discontinuous Galerkin approximation for coupled nonlinear Schrodinger equations

    DOE PAGES

    Liang, Xiao; Khaliq, Abdul Q. M.; Xing, Yulong

    2015-01-23

    In this paper, we study a local discontinuous Galerkin method combined with fourth order exponential time differencing Runge-Kutta time discretization and a fourth order conservative method for solving the nonlinear Schrödinger equations. Based on different choices of numerical fluxes, we propose both energy-conserving and energy-dissipative local discontinuous Galerkin methods, and have proven the error estimates for the semi-discrete methods applied to linear Schrödinger equation. The numerical methods are proven to be highly efficient and stable for long-range soliton computations. Finally, extensive numerical examples are provided to illustrate the accuracy, efficiency and reliability of the proposed methods.

  20. Electron correlation in extended systems: Fourth-order many-body perturbation theory and density-functional methods applied to an infinite chain of hydrogen atoms

    NASA Astrophysics Data System (ADS)

    Suhai, Sándor

    1994-11-01

    Linear equidistant and bond-alternating infinite chains of hydrogen atoms have been investigated by the ab initio crystal-orbital method at the Hartree-Fock (HF) level, by including electron correlation up to the complete fourth order of the Mo/ller-Plesset perturbation theory (MP4-PT), and by using different versions of density-functional theory (DFT). The Bloch functions have been expanded in all cases in a series of high-quality atomic-orbital basis sets and complemented by extended sets of polarization functions up to 6s3p2d1f per H atom. In order to compare the performance of the PT and DFT methods, several physical properties have been computed at all theoretical levels including lattice geometry, cohesive energy, mechanisms of bond alternation (Peierls instability), and energetic features of nonequilibrium configurations (dissociation). For these latter quantities, both spin-restricted (RHF) and unrestricted (UHF) wave functions have been employed in all orders of PT. The methods described have been used parallel to infinite chains and to the H2 molecule, to be able to check their accuracy on experiments. In the case of the DFT, six different functionals (combining Slater and Becke exchange with local and gradient-corrected correlation potentials) have been utilized to test their accuracy in comparison with the MP4 results.

  1. Adsorption, Ordering, and Local Environments of Surfactant-Encapsulated Polyoxometalate Ions Probed at the Air–Water Interface

    SciTech Connect

    Doughty, Benjamin; Yin, Panchao; Ma, Ying-Zhong

    2016-07-23

    The continued development and application of surfactant-encapsulated polyoxometalates (SEPs) relies on understanding the ordering and organization of species at their interface and how these are impacted by the various local environments to which they are exposed. In this paper, we report on the equilibrium properties of two common SEPs adsorbed to the air–water interface and probed with surface-specific vibrational sum-frequency generation (SFG) spectroscopy. These results reveal clear shifts in vibrational band positions, the magnitude of which scales with the charge of the SEP core, which is indicative of a static field effect on the surfactant coating and the associated local chemical environment. This static field also induces ordering in surrounding water molecules that is mediated by charge screening via the surface-bound surfactants. From these SFG measurements, we are able to show that Mo132-based SEPs are more polar than Mo72V30 SEPs. Disorder in the surfactant chain packing at the highly curved SEP surfaces is attributed to large conic volumes that can be sampled without interactions with neighboring chains. Measurements of adsorption isotherms yield free energies of adsorption to the air–water interface of -46.8 ± 0.4 and -44.8 ± 1.2 kJ/mol for the Mo132 and Mo72V30 SEPs, respectively, indicating a strong propensity for the fluid surface. Finally, the influence of intermolecular interactions on the surface adsorption energies is discussed.

  2. Emergence of Long Period Antiferromagnetic Orders from Haldane Phase in S=1 Heisenberg Chains with D-Modulation

    NASA Astrophysics Data System (ADS)

    Hida, Kazuo; Chen, Wei

    2005-07-01

    The effect of spatial modulation of the single-site anisotropy D on the ground state of the S=1 Heisenberg chains is investigated. In the case of period 2 modulation, it is found that the phase diagram contains the Haldane phase, large-D phase, Néel phase of udud-type and u0d0-type. It is shown that the hidden antiferromagnetic order in the Haldane phase compatible with the spatial modulation of D-term get frozen resulting in the emergence of various types of Néel orders. The investigation of the model with longer period D-modulation also confirms this picture.

  3. Electron holography study of the temperature variation of the magnetic order parameter within circularly chained nickel nanoparticle rings

    SciTech Connect

    Sugawara, Akira; Fukunaga, Kei-ichi; Scheinfein, M. R.; Kobayashi, H.; Kitagawa, H.; Tonomura, A.

    2007-12-24

    The magnetic structure within circular chains composed of 30-nm-diameter, polymer-coated nickel particles was studied by electron holography. The magnetic flux closure due to dipolar coupling was confirmed at zero external magnetic field. Its long-range order parameter was determined from the magnitude of the electron phase shift, and it was found to decrease more rapidly than that of bulk nickel as a function of temperature. The results of Monte Carlo simulations indicated that the temperature variation of the order-parameter was explained in terms of weakened dipolar coupling field ascribed to the decay of the bulk magnetization and enhanced thermal fluctuations.

  4. Gapped quantum liquids and topological order, stochastic local transformations and emergence of unitarity

    NASA Astrophysics Data System (ADS)

    Zeng, Bei; Wen, Xiao-Gang

    2015-03-01

    In this work, we present some new understanding of topological order, including three main aspects. (1) It was believed that classifying topological orders corresponds to classifying gapped quantum states. We show that such a statement is not precise. We introduce the concept of gapped quantum liquid as a special kind of gapped quantum states that can "dissolve" any product states on additional sites. Topologically ordered states actually correspond to gapped quantum liquids with stable ground-state degeneracy. Symmetry-breaking states for on-site symmetry are also gapped quantum liquids, but with unstable ground-state degeneracy. (2) We point out that the universality classes of generalized local unitary (gLU) transformations (without any symmetry) contain both topologically ordered states and symmetry-breaking states. This allows us to use a gLU invariant—topological entanglement entropy—to probe the symmetry-breaking properties hidden in the exact ground state of a finite system, which does not break any symmetry. This method can probe symmetry- breaking orders even without knowing the symmetry and the associated order parameters. (3) The universality classes of topological orders and symmetry-breaking orders can be distinguished by stochastic local (SL) transformations (i.e., local invertible transformations): small SL transformations can convert the symmetry-breaking classes to the trivial class of product states with finite probability of success, while the topological-order classes are stable against any small SL transformations, demonstrating a phenomenon of emergence of unitarity. This allows us to give a definition of long-range entanglement based on SL transformations, under which only topologically ordered states are long-range entangled.

  5. Pure Gaussian states from quantum harmonic oscillator chains with a single local dissipative process

    NASA Astrophysics Data System (ADS)

    Ma, Shan; Woolley, Matthew J.; Petersen, Ian R.; Yamamoto, Naoki

    2017-03-01

    We study the preparation of entangled pure Gaussian states via reservoir engineering. In particular, we consider a chain consisting of (2\\aleph +1) quantum harmonic oscillators where the central oscillator of the chain is coupled to a single reservoir. We then completely parametrize the class of (2\\aleph +1) -mode pure Gaussian states that can be prepared by this type of quantum harmonic oscillator chain. This parametrization allows us to determine the steady-state entanglement properties of such quantum harmonic oscillator chains.

  6. How to Prepare Long Multi-Block Heteropolymer Chains with AN Ordered Sequence and Controllable Block Lengths

    NASA Astrophysics Data System (ADS)

    Wu, Chi; Xie, Zuowei

    2003-03-01

    It had been a long dream in polymer science to synthesize long multi-block heteropolymers with an ordered chain sequence and controllable block lengths. Using ionic or living free radical polymerization, one can prepare copolymers with few blocks, such as diblock and triblock copolymers. The most plausible result with a reasonable yield in this direction was penta-block copolymer. In another way, one could attach each end of polymer blocks with a reactive functional group and then join them together to form a long multi-block heteropolymer chain. However, the functional ends are normally wrapped and hidden inside the coiled polymer blocks in solution, which dramatically reduces their reactivity, so that longer polymer chains cannot be formed in such a way. Recently, combining polymer physics and synthetic chemistry, we have invented a novel self-assembly assisted polypolymerization (SAAP) method to connect 10-100 polymer blocks together to form long multi-block heteropolymer chains with an ordered sequence and controllable narrowly distributed block lengths. The schematic principle is as follows. To demonstrate the principle of SAAP, we used a typical triblock copolymer, poly(methyl methacry-late)-b-polystyrene-b-poly(methylmethacrylate), PMNA-PS-PMMA, prepared by anionic polymeri-zation. The detail of synthesizing the triblock copolymer is not what we try to address here and can be found elsewhere. The number average molar masses of the PMMA and PS blocks used were 7.00 x 102 g/mol and 1.68 x 104 g/mol, respectively. The polydispersity index (Mw/Mn) is 1.25. The ionic ends of the two PMMA blocks were terminated with an excess amount of oxalyl chloride (ClOC-COCl), which led to functional groups (-OC-COCl) at the two ends. The triblock copolymer was soluble in a solvent mixture of methyl acetate and acetonitrile (10.0:1.0, v/v) when the solution temperature was higher than 45 oC. As the temperature decreases, they could self-assemble into a core-shell micelle

  7. Hierarchical self-assembly: Self-organized nanostructures in a nematically ordered matrix of self-assembled polymeric chains

    NASA Astrophysics Data System (ADS)

    Mubeena, Shaikh; Chatterji, Apratim

    2015-03-01

    We report many different nanostructures which are formed when model nanoparticles of different sizes (diameter σn) are allowed to aggregate in a background matrix of semiflexible self-assembled polymeric wormlike micellar chains. The different nanostructures are formed by the dynamical arrest of phase-separating mixtures of micellar monomers and nanoparticles. The different morphologies obtained are the result of an interplay of the available free volume, the elastic energy of deformation of polymers, the density (chemical potential) of the nanoparticles in the polymer matrix, and, of course, the ratio of the size of self-assembling nanoparticles and self-avoidance diameter of polymeric chains. We have used a hybrid semi-grand-canonical Monte Carlo simulation scheme to obtain the (nonequilibrium) phase diagram of the self-assembled nanostructures. We observe rodlike structures of nanoparticles which get self-assembled in the gaps between the nematically ordered chains, as well as percolating gel-like network of conjoined nanotubes. We also find a totally unexpected interlocked crystalline phase of nanoparticles and monomers, in which each crystal plane of nanoparticles is separated by planes of perfectly organized polymer chains. We identified the condition which leads to such interlocked crystal structure. We suggest experimental possibilities of how the results presented in this paper could be used to obtain different nanostructures in the laboratory.

  8. Hierarchical self-assembly: Self-organized nanostructures in a nematically ordered matrix of self-assembled polymeric chains.

    PubMed

    Mubeena, Shaikh; Chatterji, Apratim

    2015-03-01

    We report many different nanostructures which are formed when model nanoparticles of different sizes (diameter σn) are allowed to aggregate in a background matrix of semiflexible self-assembled polymeric wormlike micellar chains. The different nanostructures are formed by the dynamical arrest of phase-separating mixtures of micellar monomers and nanoparticles. The different morphologies obtained are the result of an interplay of the available free volume, the elastic energy of deformation of polymers, the density (chemical potential) of the nanoparticles in the polymer matrix, and, of course, the ratio of the size of self-assembling nanoparticles and self-avoidance diameter of polymeric chains. We have used a hybrid semi-grand-canonical Monte Carlo simulation scheme to obtain the (nonequilibrium) phase diagram of the self-assembled nanostructures. We observe rodlike structures of nanoparticles which get self-assembled in the gaps between the nematically ordered chains, as well as percolating gel-like network of conjoined nanotubes. We also find a totally unexpected interlocked crystalline phase of nanoparticles and monomers, in which each crystal plane of nanoparticles is separated by planes of perfectly organized polymer chains. We identified the condition which leads to such interlocked crystal structure. We suggest experimental possibilities of how the results presented in this paper could be used to obtain different nanostructures in the laboratory.

  9. Chain ordering of regioregular polythiophene films through blending with a nickel bisdithiolene complex

    SciTech Connect

    Hernandez-Maldonado, D.; Ramos, B.; Bedel-Pereira, E.; Séguy, I.; Villeneuve-Faure, C.; Sournia-Saquet, A.; Moineau-Chane Ching, K. I.; Alary, F.; Heully, J. L.

    2014-03-10

    An “annealing-free” strategy consisting of using a planar nickel bisdithiolene complex nickel bis[1,2-di(3′,4′-di-n-decyloxyphenyl)ethene-1,2-dithiolene] ([Ni(4dopedt){sub 2}]) is proposed for structuring poly(3-hexyl-thiophene) (P3HT). Photoluminescence (PL) and Raman spectroscopies, in conjunction with electronic absorption, have been used for evidencing P3HT changes due to blending. PL and absorption observations are consistent and show a correlation between polymer chain organization and increasing amounts of [Ni(4dopedt){sub 2}]. Blending with [Ni(4dopedt){sub 2}] do not modify the Raman ring-breathing modes energies indicating that blending does not induce strongly disorder in P3HT chains. Atomic force microscopic measurements show that blends nanoscale morphology presents a homogeneous matrix and small fibrils related to [Ni(4dopedt){sub 2}] concentration, especially for blends with a [Ni(4dopedt){sub 2}] weight ratio lower than 50%.

  10. Decision Support from Local Data: Creating Adaptive Order Menus from Past Clinician Behavior

    PubMed Central

    Klann, Jeffrey G.; Szolovits, Peter; Downs, Stephen; Schadow, Gunther

    2014-01-01

    Objective Reducing care variability through guidelines has significantly benefited patients. Nonetheless, guideline-based clinical decision support (CDS) systems are not widely implemented or used, are frequently out-of-date, and cannot address complex care for which guidelines do not exist. Here, we develop and evaluate a complementary approach - using Bayesian network (BN) learning to generate adaptive, context-specific treatment menus based on local order-entry data. These menus can be used as a draft for expert review, in order to minimize development time for local decision support content. This is in keeping with the vision outlined in the US Health Information Technology Strategic Plan, which describes a healthcare system that learns from itself. Materials and Methods We used the Greedy Equivalence Search algorithm to learn four 50-node domain-specific BNs from 11,344 encounters: abdominal pain in the emergency department, inpatient pregnancy, hypertension in the urgent visit clinic, and altered mental state in the intensive care unit. We developed a system to produce situation-specific, rank-ordered treatment menus from these networks. We evaluated this system with a hospital-simulation methodology and computed Area Under the Receiver-Operator Curve (AUC) and average menu position at time of selection. We also compared this system with a similar association-rule-mining approach. Results A short order menu on average contained the next order (weighted average length 3.91–5.83 items). Overall predictive ability was good: average AUC above 0.9 for 25% of order types and overall average AUC .714–.844 (depending on domain). However, AUC had high variance (.50–.99). Higher AUC correlated with tighter clusters and more connections in the graphs, indicating importance of appropriate contextual data. Comparison with an association rule mining approach showed similar performance for only the most common orders with dramatic divergence as orders are less

  11. Study of local atomic order in amorphous materials in a computerized transmission electron microscope.

    PubMed

    Balossier, G; Garg, R K; Bonhomme, P; Thomas, X

    1989-03-01

    Experimental results obtained by electron diffraction (ED) and extended electron energy loss fine structure (EXELFS) techniques to study the local atomic order in amorphous materials such as carbon, silicon, and its oxides are described. Potential applications of ED and EXELFS techniques and their limitations are also discussed.

  12. Extension of local-type inequality for the higher order correlation functions

    SciTech Connect

    Suyama, Teruaki; Yokoyama, Shuichiro E-mail: shu@a.phys.nagoya-u.ac.jp

    2011-07-01

    For the local-type primordial perturbation, it is known that there is an inequality between the bispectrum and the trispectrum. By using the diagrammatic method, we develop a general formalism to systematically construct the similar inequalities up to any order correlation function. As an application, we explicitly derive all the inequalities up to six and eight-point functions.

  13. Characterizing many-body localization by out-of-time-ordered correlation

    NASA Astrophysics Data System (ADS)

    He, Rong-Qiang; Lu, Zhong-Yi

    2017-02-01

    The out-of-time-ordered (OTO) correlation is a key quantity for quantifying quantum chaoticity and has been recently used in the investigation of quantum holography. Here we use it to study and characterize many-body localization (MBL). We find that a long-time logarithmic variation of the OTO correlation occurs in the MBL phase but is absent in the Anderson localized and ergodic phases. We extract a localization length in the MBL phase, which depends logarithmically on interaction and diverges at a critical interaction. Furthermore, the infinite-time "thermal" fluctuation of the OTO correlation is zero (finite) in the ergodic (MBL) phase and thus can be considered as an order parameter for the ergodic-MBL transition, through which the transition can be identified and characterized. Specifically, the critical point and the related critical exponents can be calculated.

  14. Identifying and avoiding singularity-induced local traps over control landscapes of spin chain systems.

    PubMed

    Sun, Qiuyang; Pelczer, István; Riviello, Gregory; Wu, Re-Bing; Rabitz, Herschel

    2015-11-28

    The wide success of quantum optimal control in experiments and simulations is attributed to the properties of the control landscape, defined by the objective value as a functional of the controls. Prior analysis has shown that on satisfaction of some underlying assumptions, the landscapes are free of suboptimal traps that could halt the search for a global optimum with gradient-based algorithms. However, violation of one particular assumption can give rise to a so-called singular control, possibly bringing about local traps on the corresponding landscapes in some particular situations. This paper theoretically and experimentally demonstrates the existence of singular traps on the landscape in linear spin-1/2 chains with Ising couplings between nearest neighbors and with certain field components set to zero. The results in a two-spin example show how a trap influences the search trajectories passing by it, and how to avoid encountering such traps in practice by choosing sufficiently strong initial control fields. The findings are also discussed in the context of the generally observed success of quantum control.

  15. Immunohistochemical localization of collagen type XI alpha1 and alpha2 chains in human colon tissue.

    PubMed

    Bowen, Kara B; Reimers, Aaron P; Luman, Sarah; Kronz, Joseph D; Fyffe, William E; Oxford, Julia Thom

    2008-03-01

    In previous studies, collagen XI mRNA has been detected in colon cancer, but its location in human colon tissue has not been determined. The heterotrimeric collagen XI consists of three alpha chains. While it is known that collagen XI plays a regulatory role in collagen fibril formation, its function in the colon is unknown. The characterization of normal human colon tissue will allow a better understanding of the variance of collagen XI in abnormal tissues. Grossly normal and malignant human colon tissue was obtained from pathology archives. Immunohistochemical staining with a 58K Golgi marker and alpha1(XI) and alpha2(XI) antisera was used to specifically locate their presence in normal colon tissue. A comparative bright field microscopic analysis showed the presence of collagen XI in human colon. The juxtanuclear, dot-like collagen XI staining in the Golgi apparatus of goblet cells in normal tissue paralleled the staining of the 58K Golgi marker. Ultra light microscopy verified these results. Staining was also confirmed in malignant colon tissue. This study is the first to show that collagen XI is present in the Golgi apparatus of normal human colon goblet cells and localizes collagen XI in both normal and malignant tissue. Although the function of collagen XI in the colon is unknown, our immunohistochemical characterization provides the foundation for future immunohistopathology studies of the colon.

  16. A Mouse Neurodegenerative Dynein Heavy Chain Mutation Alters Dynein Motility and Localization in Neurospora crassa

    PubMed Central

    Sivagurunathan, Senthilkumar; Schnittker, Robert R.; Nandini, Swaran; Plamann, Michael D.; King, Stephen J.

    2013-01-01

    Cytoplasmic dynein is responsible for the transport and delivery of cargoes in organisms ranging from humans to fungi. Dysfunction of dynein motor machinery due to mutations in dynein or its activating complex dynactin can result in one of several neurological diseases in mammals. The mouse Legs at odd angles (Loa) mutation in the tail domain of the dynein heavy chain has been shown to lead to progressive neurodegeneration in mice. The mechanism by which the Loa mutation affects dynein function is just beginning to be understood. In this work, we generated the dynein tail mutation observed in Loa mice into the Neurospora crassa genome and utilized cell biological and complementing biochemical approaches to characterize how that tail mutation affected dynein function. We determined that the Loa mutation exhibits several subtle defects upon dynein function in N. crassa that were not seen in mice, including alterations in dynein localization, impaired velocity of vesicle transport, and in the biochemical properties of purified motors. Our work provides new information on the role of the tail domain on dynein function and points out areas of future research that will be of interest to pursue in mammalian systems. PMID:22991199

  17. Maximal incompatibility of locally classical behavior and global causal order in multiparty scenarios

    NASA Astrophysics Data System (ADS)

    Baumeler, ńmin; Feix, Adrien; Wolf, Stefan

    2014-10-01

    Quantum theory in a global spacetime gives rise to nonlocal correlations, which cannot be explained causally in a satisfactory way; this motivates the study of theories with reduced global assumptions. Oreshkov, Costa, and Brukner [Nat. Commun. 3, 1092 (2012), 10.1038/ncomms2076] proposed a framework in which quantum theory is valid locally but where, at the same time, no global spacetime, i.e., predefined causal order, is assumed beyond the absence of logical paradoxes. It was shown for the two-party case, however, that a global causal order always emerges in the classical limit. Quite naturally, it has been conjectured that the same also holds in the multiparty setting. We show that, counter to this belief, classical correlations locally compatible with classical probability theory exist that allow for deterministic signaling between three or more parties incompatible with any predefined causal order.

  18. Local electronic structures in electron-doped cuprates with coexisting orders

    NASA Astrophysics Data System (ADS)

    Liu, Bin; Hu, Xiao

    2010-12-01

    Motivated by the observation of a so-called non-monotonic gap in recent angle-resolved photoemission spectroscopy measurement, we study the local electronic structure near impurities in electron-doped cuprates by considering the influence of antiferromagnetic (AF) spin-density-wave (SDW) order. We find that the evolution of density of states (DOS) with AF SDW order clearly indicates the non-monotonic d-wave gap behavior. More interestingly, the local DOS for spin-up is much different from that for spin-down with increasing AF SDW order. As a result, the impurity induced resonance state near the Fermi energy exhibits a spin-polarized feature. These features can be detected by spin-polarized scanning tunneling microscopy experiments.

  19. Acyl chain length and saturation modulate interleaflet coupling in asymmetric bilayers: effects on dynamics and structural order.

    PubMed

    Chiantia, Salvatore; London, Erwin

    2012-12-05

    A long-standing question about membrane structure and function is the degree to which the physical properties of the inner and outer leaflets of a bilayer are coupled to one another. Using our recently developed methods to prepare asymmetric vesicles, coupling was investigated for vesicles containing phosphatidylcholine (PC) in the inner leaflet and sphingomyelin (SM) in the outer leaflet. The coupling of both lateral diffusion and membrane order was monitored as a function of PC and SM acyl chain structure. The presence in the outer leaflet of brain SM, which decreased outer-leaflet lateral diffusion, had little effect upon lateral diffusion in inner leaflets composed of dioleoyl PC (i.e., diffusion was only weakly coupled in the two leaflets) but did greatly reduce lateral diffusion in inner leaflets composed of PC with one saturated and one oleoyl acyl chain (i.e., diffusion was strongly coupled in these cases). In addition, reduced outer-leaflet diffusion upon introduction of outer-leaflet milk SM or a synthetic C24:0 SM, both of which have long interdigitating acyl chains, also greatly reduce diffusion of inner leaflets composed of dioleoyl PC, indicative of strong coupling. Strikingly, several assays showed that the ordering of the outer leaflet induced by the presence of SM was not reflected in increased lipid order in the inner leaflet, i.e., there was no detectable coupling between inner and outer leaflet membrane order. We propose a model for how lateral diffusion can be coupled in opposite leaflets and discuss how this might impact membrane function.

  20. The Analysis of Orders of Perishable Goods in Relation to the Bullwhip Effect in the Logistic Supply Chain of the Food Industry: a Case Study

    NASA Astrophysics Data System (ADS)

    Chocholáč, Jan; Průša, Petr

    2016-12-01

    The bullwhip effect generally refers to the phenomenon where order variability increases as the orders move upstream in the supply chain. It is serious problem for every member of the supply chain. This effect begins at customers and passes through the chain to producers, which are at the end of the logistic chain. Especially food supply chains are affected by this issue. These chains are unique for problems of expiration of goods (particularly perishable goods), variable demand, orders with quantity discounts and effort to maximize the customer satisfaction. This paper will present the problem of the bullwhip effect in the real supply chain in the food industry. This supply chain consists of approximately 350 stores, four central warehouses and more than 1000 suppliers, but the case study will examine 87 stores, one central warehouse and one supplier in 2015. The aim of this paper is the analysis of the order variability between the various links in this chain and confirmation of the bullwhip effect in this chain. The subject of the analysis will be perishable goods.

  1. Three-dimensional antiferromagnetic order of single-chain magnets: a new approach to design molecule-based magnets.

    PubMed

    Miyasaka, Hitoshi; Takayama, Karin; Saitoh, Ayumi; Furukawa, Sachie; Yamashita, Masahiro; Clérac, Rodolphe

    2010-03-22

    Two one-dimensional compounds composed of a 1:1 ratio of Mn(III) salen-type complex and Ni(II) oximato moiety with different counter anions, PF(6)(-) and BPh(4)(-), were synthesized: [Mn(3,5-Cl(2)saltmen)Ni(pao)(2)(phen)]PF(6) (1) and [Mn(5-Clsaltmen)Ni(pao)(2)(phen)]BPh(4) (2), where 3,5-Cl(2)saltmen(2-) = N,N'-(1,1,2,2-tetramethylethylene)bis(3,5-dichlorosalicylideneiminate); 5-Clsaltmen(2-) = N,N'-(1,1,2,2-tetramethylethylene)bis(5-chlorosalicylideneiminate); pao(-) = pyridine-2-aldoximate; and phen = 1,10-phenanthroline. Single-crystal X-ray diffraction study was carried out for both compounds. In 1 and 2, the chain topology is very similar forming an alternating linear chain with a [-Mn(III)-ON-Ni(II)-NO-] repeating motif (where -ON- is the oximate bridge). The use of a bulky counteranion, such as BPh(4)(-), located between the chains in 2 rather than PF(6)(-) in 1, successfully led to the magnetic isolation of the chains in 2. This minimization of the interchain interactions allows the study of the intrinsic magnetic properties of the chains present in 1 and 2. While 1 and 2 possess, as expected, very similar paramagnetic properties above 15 K, their ground state is antiferromagnetic below 9.4 K and paramagnetic down to 1.8 K, respectively. Nevertheless, both compounds exhibit a magnet-type behavior at temperatures below 6 K. While for 2, the observed magnetism is well explained by a Single-Chain Magnet (SCM) behavior, the magnet properties for 1 are induced by the presence in the material of SCM building units that order antiferromagnetically. By controlling both intra- and interchain magnetic interactions in this new [Mn(III)Ni(II)] SCM system, a remarkable AF phase with a magnet-type behavior has been stabilized in relation with the intrinsic SCM properties of the chains present in 1. This result suggests that the simultaneous enhancement of both intrachain (J) and interchain (J') magnetic interactions (with keeping J > J'), independently of the presence

  2. Verification of serum reference intervals for free light chains in a local South African population.

    PubMed

    Zemlin, Annalise E; Rensburg, Megan A; Ipp, Hayley; Germishuys, Jurie J; Erasmus, Rajiv T

    2013-11-01

    Monoclonal serum free light chain measurements are used to follow up and manage patients with monoclonal gammopathies, and abnormal serum free light chain ratios are associated with risk of progression in certain diseases. We aimed to validate the reference intervals in our population. Reference intervals for κ and λ free light chains were established on 120 healthy adults. Creatinine levels were measured to exclude renal dysfunction and serum protein electrophoresis was performed. All creatinine values were within normal limits. After exclusion of subjects with abnormal serum protein electrophoreses, 113 subjects were available for analysis. The 95% reference interval was 6.3-20.6 mg/L for κ free light chains, 8.7-25.9 mg/L for λ free light chains and 0.46-1.23 for free light chain ratio. Most of the values fell within the manufacturer's recommended limits and therefore could be used for our population.

  3. Quantum Breathers in Anisotropy Ferromagnetic Chains with Second-Order Coupling

    NASA Astrophysics Data System (ADS)

    Tang, Bing

    2016-08-01

    Under considering the next-nearest-neighbor interaction, quantum breathers in one-dimensional anisotropy ferromagnetic chains are theortically studied. By introducing the Dyson-Maleev transformation for spin operators, a map to a Heisenberg ferromagnetic spin lattice into an extended Bose-Hubbard model can be established. In the case of a small number of bosons, by means of the numerical diagonalization technique, the energy spectrum of the corresponding extended Bose-Hubbard model containing two bosons is calculated. When the strength of the single-ion anisotropy is enough large, a isolated single band appears. This isolated single band corresponds to two-boson bound state, which is the simplest quantum breather state. It is shown that the introduction of the next-nearest-neighbor interaction will lead to interesting band structures. In the case of a large number of bosons, by applying the time-dependent Hartree approximation, quantum breather states for the system is constructed. In this case, the effect of the next-nearest-neighbor interaction on quantum breathers is also analyzed.

  4. Local Discontinuous Galerkin Approximations And Variable Step Size, Variable Order Time Integration For Richards' Equation

    NASA Astrophysics Data System (ADS)

    Li, H.; Farthing, M. W.; Dawson, C. N.; Miller, C. T.

    2004-12-01

    Numerical simulation of Richards' equation continues to be difficult. It is highly nonlinear under common constitutive relations and exhibits sharp fronts in both the pressure head and volume fraction for many problems of interest. For a number of multiphase flow problems, the use of variable order and variable step size temporal discretizations has shown some advantages. However, the spatial discretizations commonly used for variably saturated flow are dominated by nonadaptive, low-order finite difference and finite element methods. Discontinuous Galerkin (DG) finite element methods have received significant attention in a number of fields for hyperbolic PDE's and, more recently, for elliptic and parabolic problems. DG approaches like the local discontinuous Galerkin (LDG) method are appealing for modeling subsurface flow since they can lead to velocity fields that are locally mass-conservative without the need for auxiliary variables or alternative meshes. DG discretizations are also inherently local and so better-suited for unstructured meshes and h-p adaption strategies than traditional methods. While some work has been done recently for multiphase subsurface flow, there are a range of issues related to the performance of DG methods for highly nonlinear parabolic problems like Richards' equation that have not been investigated fully. In this work, we consider the combination of higher order adaptive time integration with an LDG spatial discretization for Richards' equation. We compare this approach to standard low-order methods for a series of test problems and consider a number of issues including the methods' relative accuracy and computational efficiency.

  5. Improving DLA Supply Chain Agility: Lead Times, Order Quantities, and Information Flow

    DTIC Science & Technology

    2015-01-01

    opinions of its research clients and sponsors. Support RAND Make a tax -deductible charitable contribution at www.rand.org/giving/contribute...actions, with the gray dot indicating the order placement or contract date for each, the pink dot indicating the first delivery associated with the

  6. Evaluation of changes in promoters, use of UCOES and chain order to improve the antibody production in CHO cells.

    PubMed

    Rocha-Pizaña, Maria Del Refugio; Ascencio-Favela, Guadalupe; Soto-García, Brenda Maribell; Martinez-Fierro, Margarita de la Luz; Alvarez, Mario Moisés

    2017-04-01

    Therapy with biopharmaceuticals, mainly recombinant antibodies, offers patients higher life expectancy and better life quality than pharmacologic therapy. Countries with the highest scientific development are investing in this kind of therapy, and this is why the optimization of the production of these recombinant proteins would lead to their higher production and lower costs of the final product. Modifications in the use of promoters, the use of recombination regions, and the change in the order of the chains, are some of the genetic engineering changes that can increase the production of recombinant antibodies. In this work, three different promoters were tested: Prom A, hCMV, and EF1-a, for two different antibodies, one anti-TNFa and one anti-CD20(+). Changes were made in the order of the chains H-L or L-H and one or two UCOE (ubiquitous chromatin opening element) sequences were also used to identify the combinations that provide the best transient and stable expression for the antibodies in the CHO-s cells. In our results, we observed that the use of the two UCOE regions, with L-H order is almost three times better for the expression of the two different antibodies, while the strength of the promoter is conditioned by the sequence of each expressed protein.

  7. Influence of chain ordering on frictional properties of self-assembled monolayers (SAMs) in nano-lubrication.

    PubMed

    Cheng, Hefa; Hu, Yuanan

    2012-01-01

    Adhesion of organic films to substrates is important in applications that involve solid surfaces in sliding contact. Although the thickness of self-assembled monolayers (SAMs) is only a few nanometers, they can drastically modify the frictional properties of the underlying substrate, and thus have great potential for serving as boundary lubricants on micro- and nano-scales. This review focuses on the relationship between the structural and compositional properties of SAMs and their frictional response. Adhesion of SAMs to the substrate surface usually occurs through chemisorption of the head groups on the constituent molecules, with molecular interactions such as van der Waals interactions playing important roles in organizing the molecules into surface films, and in controlling their tribological behavior. The durability and wear resistance of SAMs depend on the nature and strength of the binding forces between the head groups and the substrate surfaces, while the adhesion and friction forces are strongly influenced by the interactions of the terminal groups with the counterfaces. Results from both experimental measurements and molecular dynamics simulations consistently indicate that structural ordering of alkyl chains in SAMs reduces their frictional response, and that SAMs formed by molecules with alkyl chains longer than 8 to 10 methylene units are well organized, exhibiting low levels of friction. Less densely packed or more disordered monolayers inherently possess greater numbers of conformational defects at room temperature and present lower barriers to defect creation under the action of a contacting surface, and thus exhibit higher friction. Cross-linking of the spacer chains can reduce the frictional response of disordered films by increasing the chain ordering, but has little impact on SAMs that are already well ordered. On the other hand, introduction of sterically demanding terminal groups and dissimilar molecules reduces molecular ordering in SAMs

  8. Effect of rare locally ordered regions on a disordered itinerant quantum antiferromagnet with cubic anisotropy

    NASA Astrophysics Data System (ADS)

    Narayanan, Rajesh; Vojta, Thomas

    2001-01-01

    We study the quantum phase transition of an itinerant antiferromagnet with cubic anisotropy in the presence of quenched disorder, paying particular attention to the locally ordered spatial regions that form in the Griffiths region. We derive an effective action where these rare regions are described in terms of static annealed disorder. A one-loop renormalization-group analysis of the effective action shows that for order-parameter dimensions p<4, the rare regions destroy the conventional critical behavior, and the renormalized disorder flows to infinity. For order-parameter dimensions p>4, the critical behavior is not influenced by the rare regions; it is described by the conventional dirty cubic fixed point. We also discuss the influence of the rare regions on the fluctuation-driven first-order transition in this system.

  9. Localization of dynein light chains 1 and 2 and their pro-apoptotic ligands.

    PubMed Central

    Day, Catherine L; Puthalakath, Hamsa; Skea, Gretchen; Strasser, Andreas; Barsukov, Igor; Lian, Lu-Yun; Huang, David C S; Hinds, Mark G

    2004-01-01

    The dynein and myosin V motor complexes are multi-protein structures that function to transport molecules and organelles within the cell. DLC (dynein light-chain) proteins, found as components of both dynein and myosin V motor complexes, connect the complexes to their cargoes. One of the roles of these motor complexes is to selectively sequester the pro-apoptotic 'BH3-only' (Bcl-2 homology 3-only) proteins, Bim (Bcl-2-interacting mediator of cell death) and Bmf (Bcl-2-modifying factor), and so regulate their cell death-inducing function. In vivo DLC2 is found exclusively as a component of the myosin V motor complex and Bmf binds DLC2 selectively. On the other hand, Bim interacts with DLC1 (LC8), an integral component of the dynein motor complex. The two DLCs share 93% sequence identity yet show unambiguous in vivo specificity for their respective BH3-only ligands. To investigate this specificity the three-dimensional solution structure of DLC2 was elucidated using NMR spectroscopy. In vitro structural and mutagenesis studies show that Bmf and Bim have identical binding characteristics to recombinant DLC2 or DLC1. Thus the selectivity shown by Bmf and Bim for binding DLC1 or DLC2, respectively, does not reside in their DLC-binding domains. Remarkably, mutational analysis of DLC1 and DLC2 indicates that a single surface residue (residue 41) determines the specific localization of DLCs with their respective motor complexes. These results suggest a molecular mechanism for the specific compartmentalization of DLCs and their pro-apoptotic cargoes and implicate other protein(s) in defining the specificity between the cargoes and the DLC proteins. PMID:14561217

  10. Low frequency dynamics of disordered XY spin chains and pinned density waves: from localized spin waves to soliton tunneling.

    PubMed

    Fogler, Michael M

    2002-05-06

    A long-standing problem of the low-energy dynamics of a disordered XY spin chain is reexamined. The case of a rigid chain is studied, where the quantum effects can be treated quasiclassically. It is shown that, as the frequency decreases, the relevant excitations change from localized spin waves to two-level systems to soliton-antisoliton pairs. The linear-response correlation functions are calculated. The results apply to other periodic glassy systems such as pinned density waves, planar vortex lattices, stripes, and disordered Luttinger liquids.

  11. The range of the local order in a model of diatomic liquid

    NASA Astrophysics Data System (ADS)

    De Santis, A.; Gregori, A.; Rocca, D.

    1993-10-01

    A molecular dynamic study of the local order in liquid chlorine is presented. The orientational correlations, found in the first coordination shell, vanish in the next shells. The role played by some microscopic configurations, characterized by different correlation ranges, is investigated. It is found that the Egelstaff, Page and Powles correlation model, if applied to each microscopic configuration, describes well the relation between atomic and centre—centre structure factors in the first coordination shell.

  12. Local Discontinuous Galerkin Methods for Partial Differential Equations with Higher Order Derivatives

    NASA Technical Reports Server (NTRS)

    Yan, Jue; Shu, Chi-Wang; Bushnell, Dennis M. (Technical Monitor)

    2002-01-01

    In this paper we review the existing and develop new continuous Galerkin methods for solving time dependent partial differential equations with higher order derivatives in one and multiple space dimensions. We review local discontinuous Galerkin methods for convection diffusion equations involving second derivatives and for KdV type equations involving third derivatives. We then develop new local discontinuous Galerkin methods for the time dependent bi-harmonic type equations involving fourth derivatives, and partial differential equations involving fifth derivatives. For these new methods we present correct interface numerical fluxes and prove L(exp 2) stability for general nonlinear problems. Preliminary numerical examples are shown to illustrate these methods. Finally, we present new results on a post-processing technique, originally designed for methods with good negative-order error estimates, on the local discontinuous Galerkin methods applied to equations with higher derivatives. Numerical experiments show that this technique works as well for the new higher derivative cases, in effectively doubling the rate of convergence with negligible additional computational cost, for linear as well as some nonlinear problems, with a local uniform mesh.

  13. Non-local order in Mott insulators, duality and Wilson loops

    SciTech Connect

    Rath, Steffen Patrick; Simeth, Wolfgang; Endres, Manuel; Zwerger, Wilhelm

    2013-07-15

    It is shown that the Mott insulating and superfluid phases of bosons in an optical lattice may be distinguished by a non-local ‘parity order parameter’ which is directly accessible via single site resolution imaging. In one dimension, the lattice Bose model is dual to a classical interface roughening problem. We use known exact results from the latter to prove that the parity order parameter exhibits long range order in the Mott insulating phase, consistent with recent experiments by Endres et al. [M. Endres, M. Cheneau, T. Fukuhara, C. Weitenberg, P. Schauß, C. Gross, L. Mazza, M.C. Bañuls, L. Pollet, I. Bloch, et al., Science 334 (2011) 200]. In two spatial dimensions, the parity order parameter can be expressed in terms of an equal time Wilson loop of a non-trivial U(1) gauge theory in 2+1 dimensions which exhibits a transition between a Coulomb and a confining phase. The negative logarithm of the parity order parameter obeys a perimeter law in the Mott insulator and is enhanced by a logarithmic factor in the superfluid. -- Highlights: •Number statistics of cold atoms in optical lattices show non-local correlations. •These correlations are measurable via single site resolution imaging. •Incompressible phases exhibit an area law in particle number fluctuations. •This leads to long-range parity order of Mott-insulators in one dimension. •Parity order in 2d is connected with a Wilson-loop in a lattice gauge theory.

  14. Polarizable simulations with second order interaction model (POSSIM) force field: developing parameters for protein side-chain analogues.

    PubMed

    Li, Xinbi; Ponomarev, Sergei Y; Sa, Qina; Sigalovsky, Daniel L; Kaminski, George A

    2013-05-30

    A previously introduced polarizable simulations with second-order interaction model (POSSIM) force field has been extended to include parameters for small molecules serving as models for peptide and protein side-chains. Parameters have been fitted to permit reproducing many-body energies, gas-phase dimerization energies, and geometries and liquid-phase heats of vaporization and densities. Quantum mechanical and experimental data have been used as the target for the fitting. The POSSIM framework combines accuracy of a polarizable force field and computational efficiency of the second-order approximation of the full-scale induced point dipole polarization formalism. The resulting parameters can be used for simulations of the parameterized molecules themselves or their analogues. In addition to this, these force field parameters are currently being used in further development of the POSSIM fast polarizable force field for proteins.

  15. Polarizable Simulations with Second order Interaction Model (POSSIM) force field: Developing parameters for protein side-chain analogues

    PubMed Central

    Li, Xinbi; Ponomarev, Sergei Y.; Sa, Qina; Sigalovsky, Daniel L.; Kaminski, George A.

    2013-01-01

    A previously introduced POSSIM (POlarizable Simulations with Second order Interaction Model) force field has been extended to include parameters for small molecules serving as models for peptide and protein side-chains. Parameters have been fitted to permit reproducing many-body energies, gas-phase dimerization energies and geometries and liquid-phase heats of vaporization and densities. Quantum mechanical and experimental data have been used as the target for the fitting. The POSSIM framework combines accuracy of a polarizable force field and computational efficiency of the second-order approximation of the full-scale induced point dipole polarization formalism. The resulting parameters can be used for simulations of the parameterized molecules themselves or their analogues. In addition to this, these force field parameters are currently being employed in further development of the POSSIM fast polarizable force field for proteins. PMID:23420678

  16. Direct evidence of strong local ferroelectric ordering in a thermoelectric semiconductor

    SciTech Connect

    Aggarwal, Leena; Sekhon, Jagmeet S.; Arora, Ashima; Sheet, Goutam; Guin, Satya N.; Negi, Devendra S.; Datta, Ranjan; Biswas, Kanishka

    2014-09-15

    It is thought that the proposed new family of multi-functional materials, namely, the ferroelectric thermoelectrics may exhibit enhanced functionalities due to the coupling of the thermoelectric parameters with ferroelectric polarization in solids. Therefore, the ferroelectric thermoelectrics are expected to be of immense technological and fundamental significance. As a first step towards this direction, it is most important to identify the existing high performance thermoelectric materials exhibiting ferroelectricity. Herein, through the direct measurement of local polarization switching, we show that the recently discovered thermoelectric semiconductor AgSbSe{sub 2} has local ferroelectric ordering. Using piezo-response force microscopy, we demonstrate the existence of nanometer scale ferroelectric domains that can be switched by external electric field. These observations are intriguing as AgSbSe{sub 2} crystalizes in cubic rock-salt structure with centro-symmetric space group (Fm–3m), and therefore, no ferroelectricity is expected. However, from high resolution transmission electron microscopy measurement, we found the evidence of local superstructure formation which, we believe, leads to local distortion of the centro-symmetric arrangement in AgSbSe{sub 2} and gives rise to the observed ferroelectricity. Stereochemically active 5S{sup 2} lone-pair of Sb may also give rise to local structural distortion thereby creating ferroelectricity in AgSbSe{sub 2}.

  17. Local orderings in long-range-disordered bismuth-layered intergrowth structure

    SciTech Connect

    Zhang, Faqiang; Li, Yongxiang; Gu, Hui; Gao, Xiang

    2014-04-01

    A series of intergrowth bismuth-layered (Bi{sub 3}TiNbO{sub 9}){sub 2}(Bi{sub 4}Ti{sub 3}O{sub 12}) (2{sub 2}3) ceramics were prepared by conventional solid-state reaction to study the characteristics of the local orderings in long-range-disordered intergrowth structures. High-resolution high-angle annular dark-field (HAADF) imaging reveals the intergrowth structure composed of mixtures of -23-, -223-, -2223- and -22- sequences, while the -223- structure is the thermodynamic stable state of this intergrowth system. It was confirmed by the crystals of recurrent -223- structure prepared by self-flux method and the nature of the local ordering was discussed from their differences in repeating units. The statistics show that when repeating units reach 4 or higher, the independent -223- intergrowth ordering emerges clearly among the competing associated orderings. We infer it is the kinetic factor that induces local compositional variance to result in long-range disordered intergrowth structures. - Graphical abstract: The long-range-disordered intergrowth structure in a (Bi{sub 3}TiNbO{sub 9}){sub 2}(Bi{sub 4}Ti{sub 3}O{sub 12}) (2{sub 2}3) grain, which is composed of various types of local orderings, such as -22-, -23- and -223-. - Highlights: • The characteristic of the long-range-disordered (Bi{sub 3}TiNbO{sub 9}){sub 2}(Bi{sub 4}Ti{sub 3}O{sub 12}) (2{sub 2}3) structure was statistically analyzed, and the ordered -223- structure was speculated to be the thermodynamic stable state of the system. • The crystals of the -223- structure were successfully prepared for the first time by self-melt method. • The lower limit of the repeating units (L) to uniquely determine an independent intergrowth structure was speculated to be L=4. • The analysis inferred that the kinetic process is the controlling factor to limit the structural continuity and induce the long-range-disordered intergrowth structure.

  18. Transition, coexistence, and interaction of vector localized waves arising from higher-order effects

    SciTech Connect

    Liu, Chong; Yang, Zhan-Ying; Zhao, Li-Chen; Yang, Wen-Li

    2015-11-15

    We study vector localized waves on continuous wave background with higher-order effects in a two-mode optical fiber. The striking properties of transition, coexistence, and interaction of these localized waves arising from higher-order effects are revealed in combination with corresponding modulation instability (MI) characteristics. It shows that these vector localized wave properties have no analogues in the case without higher-order effects. Specifically, compared to the scalar case, an intriguing transition between bright–dark rogue waves and w-shaped–anti-w-shaped solitons, which occurs as a result of the attenuation of MI growth rate to vanishing in the zero-frequency perturbation region, is exhibited with the relative background frequency. In particular, our results show that the w-shaped–anti-w-shaped solitons can coexist with breathers, coinciding with the MI analysis where the coexistence condition is a mixture of a modulation stability and MI region. It is interesting that their interaction is inelastic and describes a fusion process. In addition, we demonstrate an annihilation phenomenon for the interaction of two w-shaped solitons which is identified essentially as an inelastic collision in this system. -- Highlights: •Vector rogue wave properties induced by higher-order effects are studied. •A transition between vector rogue waves and solitons is obtained. •The link between the transition and modulation instability (MI) is demonstrated. •The coexistence of vector solitons and breathers coincides with the MI features. •An annihilation phenomenon for the vector two w-shaped solitons is presented.

  19. Spectroscopic effects of disorder and vibrational localization in mixed-halide metal-halide chain solids

    SciTech Connect

    Love, S.P.; Scott, B.; Worl, L.A.; Huckett, S.C.; Saxena, A.; Huang, X.Z.; Bishop, A.R.; Swanson, B.I.

    1993-01-01

    Resonance Raman techniques, together with lattice-dynamics and Peierls-Hubbard modelling, are used to explore the electronic and vibrational dynamics of the quasi-one-dimensional metal-halogen chain solids [Pt(en)[sub 2

  20. Object representation for multi-beam sonar image using local higher-order statistics

    NASA Astrophysics Data System (ADS)

    Li, Haisen; Gao, Jue; Du, Weidong; Zhou, Tian; Xu, Chao; Chen, Baowei

    2017-01-01

    Multi-beam sonar imaging has been widely used in various underwater tasks such as object recognition and object tracking. Problems remain, however, when the sonar images are characterized by low signal-to-noise ratio, low resolution, and amplitude alterations due to viewpoint changes. This paper investigates the capacity of local higher-order statistics (HOS) to represent objects in multi-beam sonar images. The Weibull distribution has been used for modeling the background of the image. Local HOS involving skewness is estimated using a sliding computational window, thus generating the local skewness image of which a square structure is associated with a potential object. The ability of object representation with different signal-to-noise ratio (SNR) between object and background is analyzed, and the choice of the computational window size is discussed. In the case of the object with high SNR, a novel algorithm based on background estimation is proposed to reduce side lobe and retain object regions. The performance of object representation has been evaluated using real data that provided encouraging results in the case of the object with low amplitude, high side lobes, or large fluctuant amplitude. In conclusion, local HOS provides more reliable and stable information relating to the potential object and improves the object representation in multi-beam sonar image.

  1. Parallel and Low-Order Scaling Implementation of Hartree-Fock Exchange Using Local Density Fitting.

    PubMed

    Köppl, Christoph; Werner, Hans-Joachim

    2016-07-12

    Calculations using modern linear-scaling electron-correlation methods are often much faster than the necessary reference Hartree-Fock (HF) calculations. We report a newly implemented HF program that speeds up the most time-consuming step, namely, the evaluation of the exchange contributions to the Fock matrix. Using localized orbitals and their sparsity, local density fitting (LDF), and atomic orbital domains, we demonstrate that the calculation of the exchange matrix scales asymptotically linearly with molecular size. The remaining parts of the HF calculation scale cubically but become dominant only for very large molecular sizes or with many processing cores. The method is well parallelized, and the speedup scales well with up to about 100 CPU cores on multiple compute nodes. The effect of the local approximations on the accuracy of computed HF and local second-order Møller-Plesset perturbation theory energies is systematically investigated, and default values are established for the parameters that determine the domain sizes. Using these values, calculations for molecules with hundreds of atoms in combination with triple-ζ basis sets can be carried out in less than 1 h, with just a few compute nodes. The method can also be used to speed up density functional theory calculations with hybrid functionals that contain HF exchange.

  2. High order local absorbing boundary conditions for acoustic waves in terms of farfield expansions

    NASA Astrophysics Data System (ADS)

    Villamizar, Vianey; Acosta, Sebastian; Dastrup, Blake

    2017-03-01

    We devise a new high order local absorbing boundary condition (ABC) for radiating problems and scattering of time-harmonic acoustic waves from obstacles of arbitrary shape. By introducing an artificial boundary S enclosing the scatterer, the original unbounded domain Ω is decomposed into a bounded computational domain Ω- and an exterior unbounded domain Ω+. Then, we define interface conditions at the artificial boundary S, from truncated versions of the well-known Wilcox and Karp farfield expansion representations of the exact solution in the exterior region Ω+. As a result, we obtain a new local absorbing boundary condition (ABC) for a bounded problem on Ω-, which effectively accounts for the outgoing behavior of the scattered field. Contrary to the low order absorbing conditions previously defined, the error at the artificial boundary induced by this novel ABC can be easily reduced to reach any accuracy within the limits of the computational resources. We accomplish this by simply adding as many terms as needed to the truncated farfield expansions of Wilcox or Karp. The convergence of these expansions guarantees that the order of approximation of the new ABC can be increased arbitrarily without having to enlarge the radius of the artificial boundary. We include numerical results in two and three dimensions which demonstrate the improved accuracy and simplicity of this new formulation when compared to other absorbing boundary conditions.

  3. Anomalies of thermal expansion and electrical resistivity of layered cobaltates YBaCo2O5 + x : The role of oxygen chain ordering

    NASA Astrophysics Data System (ADS)

    Zhdanov, K. R.; Kameneva, M. Yu.; Kozeeva, L. P.; Lavrov, A. N.

    2016-08-01

    Layered cobaltates YBaCo2O5 + x have been investigated in the oxygen concentration range 0.23 ≤ x ≤ 0.52. It has been revealed that the oxygen ordering plays the key role in the appearance of anomalies in temperature dependences of structural parameters and electron transport. It has been shown that the orthorhombic lattice distortion caused by oxygen chain ordering is a necessary "trigger" for the phase transition from the insulating state to the metallic state at T ≈ 290-295 K, after which the orthorhombic distortion is significantly more pronounced. In the boundary region of the cobaltate compositions, where the oxygen ordering has a partial or local character, there are additional low-temperature (100-240 K) structural and resistive features with a large hysteresis. The observed anomalies can be explained by a change in the spin state of the cobalt ions, which is extremely sensitive to parameters of the crystal field acting on the ions, as well as by the spin-transition-induced delocalization of electrons.

  4. Local order origin of thermal stability enhancement in amorphous Ag doping GeTe

    SciTech Connect

    Xu, L.; Li, Y.; Yu, N. N.; Zhong, Y. P.; Miao, X. S.

    2015-01-19

    We demonstrate the impacts of Ag doping on the local atomic structure of amorphous GeTe phase-change material. The variations of phonon vibrational modes, boding nature, and atomic structure are shown by Raman, X-ray photoelectron spectroscopy, and ab initio calculation. Combining the experiments and simulations, we observe that the number of Ge atoms in octahedral site decreases and that in tetrahedral site increases. This modification in local order of GeTe originating from the low valence element will affect the crystallization behavior of amorphous GeTe, which is verified by differential scanning calorimetry and transmission electron microscope results. This work not only gives the analysis on the structural change of GeTe with Ag dopants but also provides a method to enhance the thermal stability of amorphous phase-change materials for memory and brain-inspired computing applications.

  5. Modulational instability and localized modes in Heisenberg ferromagnetic chains with single-ion easy-axis anisotropy

    NASA Astrophysics Data System (ADS)

    Tang, Bing; Li, Guang-Ling; Fu, Mei

    2017-03-01

    A semiclassical theoretical study on the property of the modulational instability of corresponding linear spin-waves and the presence of nonlinear localized excitations in a discrete quantum ferromagnetic spin chain with single-ion easy-axis anisotropy is reported. We consider the Glauber coherent-state representation combined with the Dyson-Maleev transformation for local spin operators as the basic representation of the system, and derive the equation of motion by means of the Ehrenfest theorem. Using a modulational instability analysis of plane waves, we predict the existence regions of bright envelope solitons and intrinsic localized spin-wave modes. Besides, with the help of a semidiscrete multi-scale method, we obtain analytical solutions for the bright envelope soliton and intrinsic localized spin-wave mode. Moreover, we analyze their existence conditions, which agree with the results of modulational instability analysis.

  6. Immunoglobulin Light Chains Form an Extensive and Highly Ordered Fibril Involving the N- and C-Termini

    PubMed Central

    2017-01-01

    Light-chain (AL)-associated amyloidosis is a systemic disorder involving the formation and deposition of immunoglobulin AL fibrils in various bodily organs. One severe instance of AL disease is exhibited by the patient-derived variable domain (VL) of the light chain AL-09, a 108 amino acid residue protein containing seven mutations relative to the corresponding germline protein, κI O18/O8 VL. Previous work has demonstrated that the thermodynamic stability of native AL-09 VL is greatly lowered by two of these mutations, Y87H and N34I, whereas a third mutation, K42Q, further increases the kinetics of fibril formation. However, detailed knowledge regarding the residues that are responsible for stabilizing the misfolded fibril structure is lacking. In this study, using solid-state NMR spectroscopy, we show that the majority of the AL-09 VL sequence is immobilized in the fibrils and that the N- and C-terminal portions of the sequence are particularly well-structured. Thus, AL-09 VL forms an extensively ordered and β-strand-rich fibril structure. Furthermore, we demonstrate that the predominant β-sheet secondary structure and rigidity observed for in vitro prepared AL-09 VL fibrils are qualitatively similar to those observed for AL fibrils extracted from postmortem human spleen tissue, suggesting that this conformation may be representative of a common feature of AL fibrils. PMID:28261692

  7. Fixed Point Results of Locally Contractive Mappings in Ordered Quasi-Partial Metric Spaces

    PubMed Central

    Arshad, Muhammad; Ahmad, Jamshaid

    2013-01-01

    Fixed point results for a self-map satisfying locally contractive conditions on a closed ball in an ordered 0-complete quasi-partial metric space have been established. Instead of monotone mapping, the notion of dominated mappings is applied. We have used weaker metric, weaker contractive conditions, and weaker restrictions to obtain unique fixed points. An example is given which shows that how this result can be used when the corresponding results cannot. Our results generalize, extend, and improve several well-known conventional results. PMID:24062629

  8. [Intermittent branched--chain ketoacidurie in ketotic hypoglycemia: investigations to localize the biochemical defect (author's transl)].

    PubMed

    Held, K R; Sternowsky, H J; Singh, S; Plettner, C; Grüttner, R

    1976-02-01

    We are reporting a girl aged eight years with ketotic hypoglycemia, mental deficiency and retarded motor and somatic development. Investigation of plasma amino acid concentrations during a spontaneous hypoglycemia revealed an increase in the branched-chain amino acids valine (4.1), leucine (7.8) and isoleucine (1.7 mg/100 ml), while alanine was decreased (1.2 mg/100 ml) and ketonuria was present. The determination of the branched-chain ketoacid decarboxylase in leukocytes showed a decrease of approximately 50% of normal for alpha-ketoisocaproic acid (KIC) as substrate, whereas values for alpha-ketoisovaleric acid (KIVA) and alpha-keto-beta-methylvaleric acid (MEVA) were normal. In fibroblasts activities for all three substrates were in the normal range. Intermittend maple-syrup-urine disease was excluded by oral loading tests with the branched-chain amino acids and with an isocaloric, high-protein diet. Impairment of oxydative decarboxylation of leucine, valine, and isoleucine secondary to increased ketogenesis may play an etiologic role in ketotic hypoglycemia, since we observed, by gaschromatographic analysis, an increase in the urinary excretion of KIVA (5.5 mumol/h), KIC (29.4), and MEVA (47.9) after a provocative test with an isocaloric ketogenic diet for 36 hrs. The significance of branched-chain hyperaminoacidemia and branched chain alpha-ketoaciduria is discussed in this context.

  9. Low-temperature ordered phases of the spin-1/2 XXZ chain system Cs2CoCl4

    NASA Astrophysics Data System (ADS)

    Breunig, O.; Garst, M.; Rosch, A.; Sela, E.; Buldmann, B.; Becker, P.; Bohatý, L.; Müller, R.; Lorenz, T.

    2015-01-01

    In this study the magnetic order of the spin-1/2 XXZ chain system Cs2CoCl4 in a temperature range from 50 mK to 0.5 K and in applied magnetic fields up to 3.5 T is investigated by high-resolution measurements of the thermal expansion and the specific heat. Applying magnetic fields along a or c suppresses TN completely at about 2.1 T. In addition, we find an adjacent intermediate phase before the magnetization saturates close to 2.5 T. For magnetic fields applied along b , a surprisingly rich phase diagram arises. Two additional transitions are observed at critical fields μ0HS F 1≃0.25 T and μ0HS F 2≃0.7 T , which we propose to arise from a two-stage spin-flop transition.

  10. Linear Chains of Magnetic Ions Stacked with Variable Distance: Ferromagnetic Ordering with a Curie Temperature above 20 K.

    PubMed

    Friedländer, Stefan; Liu, Jinxuan; Addicoat, Matt; Petkov, Petko; Vankova, Nina; Rüger, Robert; Kuc, Agnieszka; Guo, Wei; Zhou, Wencai; Lukose, Binit; Wang, Zhengbang; Weidler, Peter G; Pöppl, Andreas; Ziese, Michael; Heine, Thomas; Wöll, Christof

    2016-10-04

    We have studied the magnetic properties of the SURMOF-2 series of metal-organic frameworks (MOFs). Contrary to bulk MOF-2 crystals, where Cu(2+) ions form paddlewheels and are antiferromagnetically coupled, in this case the Cu(2+) ions are connected via carboxylate groups in a zipper-like fashion. This unusual coupling of the spin 1/2 ions within the resulting one-dimensional chains is found to stabilize a low-temperature, ferromagnetic (FM) phase. In contrast to other ordered 1D systems, no strong magnetic fields are needed to induce the ferromagnetism. The magnetic coupling constants describing the interaction between the individual metal ions have been determined in SQUID experiments. They are fully consistent with the results of ab initio DFT electronic structure calculations. The theoretical results allow the unusual magnetic behavior of this exotic, yet easy-to-fabricate, material to be described in a detailed fashion.

  11. Nematic ordering of rigid rod polyelectrolytes induced by electrostatic interactions: Effect of discrete charge distribution along the chain

    NASA Astrophysics Data System (ADS)

    Yang, Dian; Venev, Sergey V.; Palyulin, Vladimir V.; Potemkin, Igor I.

    2011-02-01

    Similar to the Debye-Hückel plasma, charged groups in solutions of rigid rod polyelectrolytes attract each other. We derive expression for the correlation free energy of electrostatic attraction of the rods within the random phase approximation. In this theory, we explicitly take into account positions of charged groups on the chains and examine both charge and polymer concentration fluctuations. The correlation free energies and the osmotic pressures are calculated for isotropic and completely ordered nematic phase. The results of the discrete model are compared with results of a continuous model. The discrete model gives rise to a stronger attraction between the charged groups both in the isotropic and nematic phases and to a stronger orienting action of the electrostatic forces.

  12. A method to compute treatment suggestions from local order entry data.

    PubMed

    Klann, Jeffrey; Schadow, Gunther; Downs, Stephen M

    2010-11-13

    Although clinical decision support systems can reduce costs and improve care, the challenges associated with manually maintaining content has led to low utilization. Here we pilot an alternative, more automatic approach to decision support content generation. We use local order entry data and Bayesian networks to automatically find multivariate associations and suggest treatments. We evaluated this on 5044 hospitalizations of pregnant women, choosing 70 frequent order and treatment variables comprising 20 treatable conditions. The method produced treatment suggestion lists for 15 of these conditions. The lists captured accurate and non-trivial clinical knowledge, and all contained the key treatment for the condition, often as the first suggestion (71% overall, 90% non-labor-related). Additionally, when run on a test set of patient data, it very accurately predicted treatments (average AUC .873) and predicted pregnancy-specific treatments with even higher accuracy (AUC above .9). This method is a starting point for harnessing the wisdom-of-the-crowd for decision support.

  13. Ellipsoid Localization Microscopy Infers the Size and Order of Protein Layers in Bacillus Spore Coats

    PubMed Central

    Manetsberger, Julia; Manton, James D.; Erdelyi, Miklos J.; Lin, Henry; Rees, David; Christie, Graham; Rees, Eric J.

    2015-01-01

    Multilayered protein coats are crucial to the dormancy, robustness, and germination of bacterial spores. In Bacillus subtilis spores, the coat contains over 70 distinct proteins. Identifying which proteins reside in each layer may provide insight into their distinct functions. We present image analysis methods that determine the order and geometry of concentric protein layers by fitting a model description for a spheroidal fluorescent shell image to optical micrographs of spores incorporating fluorescent fusion proteins. The radius of a spherical protein shell can be determined with <10 nm error by fitting an equation to widefield fluorescence micrographs. Ellipsoidal shell axes can be fitted with comparable precision. The layer orders inferred for B. subtilis and B. megaterium are consistent with measurements in the literature. The aspect ratio of elongated spores and the tendency of some proteins to localize near their poles can be quantified, enabling measurement of structural anisotropy. PMID:26588565

  14. Finite speed heat transport in a quantum spin chain after quenched local cooling

    NASA Astrophysics Data System (ADS)

    Fries, Pascal; Hinrichsen, Haye

    2017-04-01

    We study the dynamics of an initially thermalized spin chain in the quantum XY-model, after sudden coupling to a heat bath of lower temperature at one end of the chain. In the semi-classical limit we see an exponential decay of the system-bath heatflux by exact solution of the reduced dynamics. In the full quantum description however, we numerically find the heatflux to reach intermediate plateaus where it is approximately constant—a phenomenon that we attribute to the finite speed of heat transport via spin waves.

  15. Closely approximating second-order Moeller-Plesset perturbation theory with a local triatomics in molecules model

    SciTech Connect

    Lee, Michael S.; Maslen, Paul E.; Head-Gordon, Martin

    2000-02-22

    A new ansatz for local electron correlation is introduced, which truncates double substitutions subject to a triatomics in molecules (TRIM) criterion. TRIM includes all double substitutions in which one occupied-virtual substitution is atomic while the other substitution can be nonlocal (a cubic number, before cutoffs). With an additional approximation, the TRIM second-order Moeller-Plesset perturbation theory (MP2) model can be noniteratively solved; this is the model that is implemented. Results are shown for absolute energies of alkane and polyene chains, rotational barriers of substituted ethylenes and benzenes, and association energies of the water and neon dimers. Over 99.7% of the untruncated MP2 energy is recovered for the test cases, and the relative energies of small systems are in error by less than 0.1 kcal/mol. By contrast, a diatomics in molecules (DIM) truncation recovers about 95% of the full MP2 energy, and yields errors several times larger for relative energies. (c) 2000 American Institute of Physics.

  16. Mesoscopic turbulence and local order in Janus particles self-propelling under an ac electric field

    NASA Astrophysics Data System (ADS)

    Nishiguchi, Daiki; Sano, Masaki

    2015-11-01

    To elucidate mechanisms of mesoscopic turbulence exhibited by active particles, we experimentally study turbulent states of nonliving self-propelled particles. We realize an experimental system with dense suspensions of asymmetrical colloidal particles (Janus particles) self-propelling on a two-dimensional surface under an ac electric field. Velocity fields of the Janus particles in the crowded situation can be regarded as a sort of turbulence because it contains many vortices and their velocities change abruptly. Correlation functions of their velocity field reveal the coexistence of polar alignment and antiparallel alignment interactions, which is considered to trigger mesoscopic turbulence. Probability distributions of local order parameters for polar and nematic orders indicate the formation of local clusters with particles moving in the same direction. A broad peak in the energy spectrum of the velocity field appears at the spatial scales where the polar alignment and the cluster formation are observed. Energy is injected at the particle scale and conserved quantities such as energy could be cascading toward the larger clusters.

  17. Typical density of states as an order parameter for the Anderson localization

    NASA Astrophysics Data System (ADS)

    Tam, Ka-Ming; Moore, Conrad; Moreno, Juana; Jarrell, Mark

    2015-03-01

    The typical medium theory and its recently proposed extensions for models with off-diagonal disorder and multiple bands are significant progress towards the study of localization phenomenon in real materials. The fundamental assumption of these methods is that the typical density of states can be treated as an order parameter. However, its justifications in lattice model is largely lacking. This is predominantly due to two factors. First, the lattice sizes amenable for exact diagonalization is rather limited. Second, the small lattice sizes lead to a very sensitive dependence on the broadening factor. In this work, we use the kernel polynomial method to perform simulation for large system sizes. By adapting the method for the study of criticality, we find that the typical density of states has a well defined finite size scaling behavior. In particular, from the kurtosis, Binder ratio, of the distribution of the density of states for different lattice sizes, we find a clear crossing to identify the critical point. This provides further support that the typical density of states can be used as an order parameter for the localization transition.

  18. Dynamic decoupling and local atomic order of a model multicomponent metallic glass-former.

    PubMed

    Kim, Jeongmin; Sung, Bong June

    2015-06-17

    The dynamics of multicomponent metallic alloys is spatially heterogeneous near glass transition. The diffusion coefficient of one component of the metallic alloys may also decouple from those of other components, i.e., the diffusion coefficient of each component depends differently on the viscosity of metallic alloys. In this work we investigate the dynamic heterogeneity and decoupling of a model system for multicomponent Pd43Cu27Ni10P20 melts by using a hard sphere model that considers the size disparity of alloys but does not take chemical effects into account. We also study how such dynamic behaviors would relate to the local atomic structure of metallic alloys. We find, from molecular dynamics simulations, that the smallest component P of multicomponent Pd43Cu27Ni10P20 melts becomes dynamically heterogeneous at a translational relaxation time scale and that the largest major component Pd forms a slow subsystem, which has been considered mainly responsible for the stabilization of amorphous state of alloys. The heterogeneous dynamics of P atoms accounts for the breakdown of Stokes-Einstein relation and also leads to the dynamic decoupling of P and Pd atoms. The dynamically heterogeneous P atoms decrease the lifetime of the local short-range atomic orders of both icosahedral and close-packed structures by orders of magnitude.

  19. Distributed RSS-based localization in wireless sensor networks based on second-order cone programming.

    PubMed

    Tomic, Slavisa; Beko, Marko; Dinis, Rui

    2014-10-01

    In this paper, we propose a new approach based on convex optimization to address the received signal strength (RSS)-based cooperative localization problem in wireless sensor networks (WSNs). By using iterative procedures and measurements between two adjacent nodes in the network exclusively, each target node determines its own position locally. The localization problem is formulated using the maximum likelihood (ML) criterion, since ML-based solutions have the property of being asymptotically efficient. To overcome the non-convexity of the ML optimization problem, we employ the appropriate convex relaxation technique leading to second-order cone programming (SOCP). Additionally, a simple heuristic approach for improving the convergence of the proposed scheme for the case when the transmit power is known is introduced. Furthermore, we provide details about the computational complexity and energy consumption of the considered approaches. Our simulation results show that the proposed approach outperforms the existing ones in terms of the estimation accuracy for more than 1:5 m. Moreover, the new approach requires a lower number of iterations to converge, and consequently, it is likely to preserve energy in all presented scenarios, in comparison to the state-of-the-art approaches.

  20. Distributed RSS-Based Localization in Wireless Sensor Networks Based on Second-Order Cone Programming

    PubMed Central

    Tomic, Slavisa; Beko, Marko; Dinis, Rui

    2014-01-01

    In this paper, we propose a new approach based on convex optimization to address the received signal strength (RSS)-based cooperative localization problem in wireless sensor networks (WSNs). By using iterative procedures and measurements between two adjacent nodes in the network exclusively, each target node determines its own position locally. The localization problem is formulated using the maximum likelihood (ML) criterion, since ML-based solutions have the property of being asymptotically efficient. To overcome the non-convexity of the ML optimization problem, we employ the appropriate convex relaxation technique leading to second-order cone programming (SOCP). Additionally, a simple heuristic approach for improving the convergence of the proposed scheme for the case when the transmit power is known is introduced. Furthermore, we provide details about the computational complexity and energy consumption of the considered approaches. Our simulation results show that the proposed approach outperforms the existing ones in terms of the estimation accuracy for more than 1.5 m. Moreover, the new approach requires a lower number of iterations to converge, and consequently, it is likely to preserve energy in all presented scenarios, in comparison to the state-of-the-art approaches. PMID:25275350

  1. Local atomic order, electronic structure and electron transport properties of Cu-Zr metallic glasses

    NASA Astrophysics Data System (ADS)

    Antonowicz, J.; Pietnoczka, A.; Pekała, K.; Latuch, J.; Evangelakis, G. A.

    2014-05-01

    We studied atomic and electronic structures of binary Cu-Zr metallic glasses (MGs) using combined experimental and computational methods including X-ray absorption fine structure spectroscopy, electrical resistivity, thermoelectric power (TEP) measurements, molecular dynamics (MD) simulations, and ab-initio calculations. The results of MD simulations and extended X-ray absorption fine structure analysis indicate that atomic order of Cu-Zr MGs and can be described in terms of interpenetrating icosahedral-like clusters involving five-fold symmetry. MD configurations were used as an input for calculations of theoretical electronic density of states (DOS) functions which exhibits good agreement with the experimental X-ray absorption near-edge spectra. We found no indication of minimum of DOS at Fermi energy predicted by Mott's nearly free electron (NFE) model for glass-forming alloys. The theoretical DOS was subsequently used to test Mott's model describing the temperature variation of electrical resistivity and thermoelectric power of transition metal-based MGs. We demonstrate that the measured temperature variations of electrical resistivity and TEP remain in a contradiction with this model. On the other hand, the experimental temperature dependence of electrical resistivity can be explained by incipient localization of conduction electrons. It is shown that weak localization model works up to relatively high temperatures when localization is destroyed by phonons. Our results indicate that electron transport properties of Cu-Zr MGs are dominated by localization effects rather than by electronic structure. We suggest that NFE model fails to explain a relatively high glass-forming ability of binary Cu-Zr alloys.

  2. Local atomic order, electronic structure and electron transport properties of Cu-Zr metallic glasses

    SciTech Connect

    Antonowicz, J. Pietnoczka, A.; Pękała, K.; Latuch, J.; Evangelakis, G. A.

    2014-05-28

    We studied atomic and electronic structures of binary Cu-Zr metallic glasses (MGs) using combined experimental and computational methods including X-ray absorption fine structure spectroscopy, electrical resistivity, thermoelectric power (TEP) measurements, molecular dynamics (MD) simulations, and ab-initio calculations. The results of MD simulations and extended X-ray absorption fine structure analysis indicate that atomic order of Cu-Zr MGs and can be described in terms of interpenetrating icosahedral-like clusters involving five-fold symmetry. MD configurations were used as an input for calculations of theoretical electronic density of states (DOS) functions which exhibits good agreement with the experimental X-ray absorption near-edge spectra. We found no indication of minimum of DOS at Fermi energy predicted by Mott's nearly free electron (NFE) model for glass-forming alloys. The theoretical DOS was subsequently used to test Mott's model describing the temperature variation of electrical resistivity and thermoelectric power of transition metal-based MGs. We demonstrate that the measured temperature variations of electrical resistivity and TEP remain in a contradiction with this model. On the other hand, the experimental temperature dependence of electrical resistivity can be explained by incipient localization of conduction electrons. It is shown that weak localization model works up to relatively high temperatures when localization is destroyed by phonons. Our results indicate that electron transport properties of Cu-Zr MGs are dominated by localization effects rather than by electronic structure. We suggest that NFE model fails to explain a relatively high glass-forming ability of binary Cu-Zr alloys.

  3. Modification of local order in FePd films by low energy He+ irradiation

    NASA Astrophysics Data System (ADS)

    Merkel, D. G.; Tanczikó, F.; Sajti, Sz.; Major, M.; Németh, A.; Bottyán, L.; Horváth, Z. E.; Waizinger, J.; Stankov, S.; Kovács, A.

    2008-07-01

    Owing to their strong perpendicular magnetic anisotropy, FePd, CoPd, and their Co(Fe)Pt counterparts are candidate materials for ultrahigh density magnetic recording. The stability and magnetic properties of such films are largely dependent on the orientation and local distribution of the L10 FePd phase fraction. Therefore, the formation and transformation of the L10 phase in such thin films have been the subject of continued interest. Highly ordered epitaxial FePd(001) thin films (with an L10 phase fraction of 0.81) were prepared by molecular-beam epitaxy on a MgO(001) substrate. The effect of postgrown room temperature, 130 keV He+ irradiation was investigated at fluences up to 14.9×1015 ions/cm2. X-ray diffraction and conversion electron Mössbauer spectroscopy revealed that with increasing fluence, the L10 FePd phase decomposes into the face centered cubic phase with random Fe and Pd occupation of the sites. A partially ordered local environment exhibiting a large hyperfine magnetic field also develops. Upon He+ irradiation, the lattice parameter c of the FePd L10 structure increases and the long range order parameter S steeply decreases. The Fe-Fe nearest-neighbor coordination in the Fe-containing environments increases on average from Fe47Pd53 to Fe54Pd46, indicating a tendency of formation iron-rich clusters. The equilibrium parameters corresponding to the equiatomic L10 phase were found at different fluences by conversion electron Mössbauer spectroscopy and by x-ray diffraction a difference, from which a plane-perpendicular compressive stress and a corresponding in-plane tensile stress are conjectured. The steep increase in the interface roughness above 7.4×1015 ions/cm2 is interpreted as a percolation-type behavior related to the high diffusion anisotropy in the L10 phase.

  4. Local vibrational mode of an impurity in a monatomic linear chain under open and periodic boundary conditions

    NASA Astrophysics Data System (ADS)

    Luo, Qiang

    2016-11-01

    In this paper, we revisit the lattice vibration of a one-dimensional monatomic linear chain under open and periodic boundary conditions, and give the exact conditions for the emergence of the local vibration mode when one of the atoms is replaced by an impurity. Our motivation is twofold. Firstly, in deriving the dispersion relation of the atoms, the periodic boundary condition is overwhelmingly utilized while the open boundary condition is seldom used. Therefore we manage to obtain the dispersion relation under both boundary conditions simultaneously by the Molinari formula. Secondly, in the presence of an impurity, the local vibration mode can emerge as long as the mass of the impurity m\\prime is smaller than the mass of the perfect atom m to a certain degree, which can be measured by the mass ratio δ =\\tfrac{m-m\\prime }{m}. At the periodic boundary condition, the critical mass ratio is 0 or \\tfrac{1}{N}, depending on whether the length N of the chain is even or odd. At the open boundary condition, the critical mass ratio is \\tfrac{N}{2N-1} if the impurity locates at the end of the chain, while it is \\tfrac{N}{(2{N}{{l}}+1)(2{N}{{r}}+1)} with N l and N r the number of atoms at the left- and right-hand sides of the impurity if the impurity locates at the middle.

  5. SDR-O: an orphan short-chain dehydrogenase/reductase localized at mouse chromosome 10/human chromosome 12.

    PubMed

    Chen, Weiguo; Song, Min-Sun; Napoli, Joseph L

    2002-07-10

    We report cloning a cDNA that encodes a novel short-chain dehydrogenase/reductase, SDR-O, conserved in mouse, human and rat. Human and mouse liver express SDR-O (short-chain dehydrogenase/reductase-orphan) mRNA intensely. The mouse embryo expresses SDR-O mRNA as early as day seven. Human SDR-O localizes on chromosome 12; mouse SDR-O localizes on chromosome 10 with CRAD1, CRAD2 and RDH4. SDR-O shares highest amino acid similarity with rat RoDH1 and mouse RDH1 (69-70%), but does not have the retinol and 3alpha-hydroxysteroid dehydrogenase activity of either, nor is it active as a 17beta- or 11beta-hydroxysteroid dehydrogenase. Short-chain dehydrogenase/reductases catalyse the metabolism of ligands that bind with nuclear receptors: the occurrence of 'orphan' nuclear receptors may imply existence of 'orphan' SDR, suggesting that SDR-O may catalyse the metabolism of another class of nuclear receptor ligand. Alternatively, SDR-O may not have a catalytic function, but may regulate metabolism by binding substrates/products and/or by serving as a regulatory factor.

  6. Measurement and Development of Humanware and Technoware Competencies in Order to Meet Pintle Chain Product Requirements in Bandung Manufacture Polytechnic

    NASA Astrophysics Data System (ADS)

    Akbar, Jodi; Akbar, Muhammad; Irianto, Dradjad

    2016-02-01

    Politeknik Manufaktur Bandung (Bandung Manufacture Polytechnic) is a polytechnic education that is not only to educate their students, but also manufactures order from customers at its teaching factory. This polytechnic is usually not responsive with the number of reject due to amateur operators from newcomer students. However, customers will be displeased if the reject rate is too high which can cause delay of delivery. At the foundry section, pintle chain is a product that has the highest amount of quantity but the lowest product standard fulfilment. Realizing this problem, it is a strong need to give more focus on quality improvement. The polytechnic considers that bad quality is not only related to low level of humanware (operator) but also related to low level of technoware (machine and equipment). In this research, QFD model was used as a tool for identifying target of improvement of non conforming factors of humanware and technoware using UNESCAP's technometric model. An improvement was done by implementing new scheduling strategy at foundry unit in order to minimize waiting time from molding to pouring process because of deterioration problem. This strategy provides an opportunity to reduce completion times about 50% and waiting time about 95% compared to the existing scheduling strategy.

  7. Local electrical control of magnetic order and orientation by ferroelastic domain arrangements just above room temperature

    PubMed Central

    Phillips, L. C.; Cherifi, R. O.; Ivanovskaya, V.; Zobelli, A.; Infante, I. C.; Jacquet, E.; Guiblin, N.; Ünal, A. A.; Kronast, F.; Dkhil, B.; Barthélémy, A.; Bibes, M.; Valencia, S.

    2015-01-01

    Ferroic materials (ferromagnetic, ferroelectric, ferroelastic) usually divide into domains with different orientations of their order parameter. Coupling between different ferroic systems creates new functionalities, for instance the electrical control of macroscopic magnetic properties including magnetization and coercive field. Here we show that ferroelastic domains can be used to control both magnetic order and magnetization direction at the nanoscale with a voltage. We use element-specific X-ray imaging to map the magnetic domains as a function of temperature and voltage in epitaxial FeRh on ferroelastic BaTiO3. Exploiting the nanoscale phase-separation of FeRh, we locally interconvert between ferromagnetic and antiferromagnetic states with a small electric field just above room temperature. Imaging and ab initio calculations show the antiferromagnetic phase of FeRh is favoured by compressive strain on c-oriented BaTiO3 domains, and the resultant magnetoelectric coupling is larger and more reversible than previously reported from macroscopic measurements. Our results emphasize the importance of nanoscale ferroic domain structure and the promise of first-order transition materials to achieve enhanced coupling in artificial multiferroics. PMID:25969926

  8. Magnetic properties driven by local structure in quasi-1D Ising chain system cobaltate system

    NASA Astrophysics Data System (ADS)

    Kim, Bongjae; Kim, Beom Hyun; Kim, Kyoo; Choi, Hong Chul; Park, Sang-Yeon; Jeong, Y.-H.; Min, B. I.

    2012-02-01

    Using ab-initio band structure method and the microscopic model calculation, the origins of the large orbital magnetic moment and unique magnetic anisotropy in the quasi-1D magnetic cobaltate, α-CoV2O6, is investigated. Unique crystal electric field effect in α-CoV2O6 is combined with the strong spin-orbit coupling, results in intriguing magnetic properties of the system. Based on the estimated strengths of the intra- and the inter-chain exchange interaction, experimentally found 1/3 magnetization plateau in the MH curve can be attributed to spin-flop mechanism. Origin of the reduced magnetic entropy behavior is found to be the strong uniaxial magnetic anisotropy in the quasi-1D Ising chain system.

  9. Local quench, Majorana zero modes, and disturbance propagation in the Ising chain

    NASA Astrophysics Data System (ADS)

    Francica, G.; Apollaro, T. J. G.; Lo Gullo, N.; Plastina, F.

    2016-12-01

    We study the generation and propagation of local perturbations in a quantum many-body spin system. In particular, we study the Ising model in transverse field in the presence of a local field defect at one edge. This system possesses a rich phase diagram with different regions characterized by the presence of one or two Majorana zero modes. We show that their localized character (i) enables a characterization of the Ising phase transition through a local-only measurement performed on the edge spin, and (ii) strongly affects the propagation of quasiparticles emitted after the sudden removal of the defect, so that the dynamics of the local magnetization show clear deviations from a ballistic behavior in the presence of the Majorana fermions.

  10. Pricing and ordering policies for price-dependent demand in a supply chain of a single retailer and a single manufacturer

    NASA Astrophysics Data System (ADS)

    Kim, Jungkyu; Hong, Yushin; Kim, Taebok

    2011-01-01

    This article discusses joint pricing and ordering policies for price-dependent demand in a supply chain consisting of a single retailer and a single manufacturer. The retailer places orders for products according to an EOQ policy and the manufacturer produces them on a lot-for-lot basis. Four mechanisms with differing levels of coordination are presented. Mathematical models are formulated and solution procedures are developed to determine the optimal retail prices and order quantities. Through extensive numerical experiments, we analyse and compare the behaviours and characteristics of the proposed mechanisms, and find that enhancing the level of coordination has important benefits for the supply chain.

  11. Evidence for Spin Glass Ordering Near the Weak to Strong Localization Transition in Hydrogenated Graphene.

    PubMed

    Matis, Bernard R; Houston, Brian H; Baldwin, Jeffrey W

    2016-04-26

    We provide evidence that magnetic moments formed when hydrogen atoms are covalently bound to graphene exhibit spin glass ordering. We observe logarithmic time-dependent relaxations in the remnant magnetoresistance following magnetic field sweeps, as well as strong variances in the remnant magnetoresistance following field-cooled and zero-field-cooled scenarios, which are hallmarks of canonical spin glasses and provide experimental evidence for the hydrogenated graphene spin glass state. Following magnetic field sweeps, and over a relaxation period of several minutes, we measure changes in the resistivity that are more than 3 orders of magnitude larger than what has previously been reported for a two-dimensional spin glass. Magnetotransport measurements at the Dirac point, and as a function of hydrogen concentration, demonstrate that the spin glass state is observable as the zero-field resistivity reaches a value close to the quantum unit h/2e(2), corresponding to the point at which the system undergoes a transition from weak to strong localization. Our work sheds light on the critical magnetic-dopant density required to observe spin glass formation in two-dimensional systems. These findings have implications to the basic understanding of spin glasses as well the fields of two-dimensional magnetic materials and spintronics.

  12. A method for solving stochastic equations by reduced order models and local approximations

    SciTech Connect

    Grigoriu, M.

    2012-08-01

    A method is proposed for solving equations with random entries, referred to as stochastic equations (SEs). The method is based on two recent developments. The first approximates the response surface giving the solution of a stochastic equation as a function of its random parameters by a finite set of hyperplanes tangent to it at expansion points selected by geometrical arguments. The second approximates the vector of random parameters in the definition of a stochastic equation by a simple random vector, referred to as stochastic reduced order model (SROM), and uses it to construct a SROM for the solution of this equation. The proposed method is a direct extension of these two methods. It uses SROMs to select expansion points, rather than selecting these points by geometrical considerations, and represents the solution by linear and/or higher order local approximations. The implementation and the performance of the method are illustrated by numerical examples involving random eigenvalue problems and stochastic algebraic/differential equations. The method is conceptually simple, non-intrusive, efficient relative to classical Monte Carlo simulation, accurate, and guaranteed to converge to the exact solution.

  13. A High Order, Locally-Adaptive Method for the Navier-Stokes Equations

    NASA Astrophysics Data System (ADS)

    Chan, Daniel

    1998-11-01

    I have extended the FOSLS method of Cai, Manteuffel and McCormick (1997) and implemented it within the framework of a spectral element formulation using the Legendre polynomial basis function. The FOSLS method solves the Navier-Stokes equations as a system of coupled first-order equations and provides the ellipticity that is needed for fast iterative matrix solvers like multigrid to operate efficiently. Each element is treated as an object and its properties are self-contained. Only C^0 continuity is imposed across element interfaces; this design allows local grid refinement and coarsening without the burden of having an elaborate data structure, since only information along element boundaries is needed. With the FORTRAN 90 programming environment, I can maintain a high computational efficiency by employing a hybrid parallel processing model. The OpenMP directives provides parallelism in the loop level which is executed in a shared-memory SMP and the MPI protocol allows the distribution of elements to a cluster of SMP's connected via a commodity network. This talk will provide timing results and a comparison with a second order finite difference method.

  14. Modification of local order in FePd films by low energy He{sup +} irradiation

    SciTech Connect

    Merkel, D. G.; Tancziko, F.; Sajti, Sz.; Major, M.; Nemeth, A.; Bottyan, L.; Horvath, Z. E.; Waizinger, J.; Stankov, S.; Kovacs, A.

    2008-07-01

    Owing to their strong perpendicular magnetic anisotropy, FePd, CoPd, and their Co(Fe)Pt counterparts are candidate materials for ultrahigh density magnetic recording. The stability and magnetic properties of such films are largely dependent on the orientation and local distribution of the L1{sub 0} FePd phase fraction. Therefore, the formation and transformation of the L1{sub 0} phase in such thin films have been the subject of continued interest. Highly ordered epitaxial FePd(001) thin films (with an L1{sub 0} phase fraction of 0.81) were prepared by molecular-beam epitaxy on a MgO(001) substrate. The effect of postgrown room temperature, 130 keV He{sup +} irradiation was investigated at fluences up to 14.9x10{sup 15} ions/cm{sup 2}. X-ray diffraction and conversion electron Moessbauer spectroscopy revealed that with increasing fluence, the L1{sub 0} FePd phase decomposes into the face centered cubic phase with random Fe and Pd occupation of the sites. A partially ordered local environment exhibiting a large hyperfine magnetic field also develops. Upon He{sup +} irradiation, the lattice parameter c of the FePd L1{sub 0} structure increases and the long range order parameter S steeply decreases. The Fe-Fe nearest-neighbor coordination in the Fe-containing environments increases on average from Fe{sub 47}Pd{sub 53} to Fe{sub 54}Pd{sub 46}, indicating a tendency of formation iron-rich clusters. The equilibrium parameters corresponding to the equiatomic L1{sub 0} phase were found at different fluences by conversion electron Moessbauer spectroscopy and by x-ray diffraction a difference, from which a plane-perpendicular compressive stress and a corresponding in-plane tensile stress are conjectured. The steep increase in the interface roughness above 7.4x10{sup 15} ions/cm{sup 2} is interpreted as a percolation-type behavior related to the high diffusion anisotropy in the L1{sub 0} phase.

  15. Au-induced quantum chains on Ge(001)—symmetries, long-range order and the conduction path

    NASA Astrophysics Data System (ADS)

    Blumenstein, C.; Meyer, S.; Mietke, S.; Schäfer, J.; Bostwick, A.; Rotenberg, E.; Matzdorf, R.; Claessen, R.

    2013-01-01

    Atomic nanowires on the Au/Ge(001) surface are investigated for their structural and electronic properties using scanning tunneling microscopy (STM) and angle-resolved photoemission spectroscopy (ARPES). STM reveals two distinct symmetries: a c(8 × 2) describing the basic repeating distances, while the fine structure on top of the wires causes an additional superstructure of p(4 × 1). Both symmetries are long-range ordered as judged from low-energy electron diffraction. The Fermi surface is composed of almost perfectly straight sheets. Thus, the electronic states are one-dimensionally confined. Spatial dI/dV maps, where both topography and density of states (DOS) are probed simultaneously, reveal that the DOS at low energies, i.e. the conduction path, is oriented along the chain direction. This is fully consistent with the recently reported Tomonaga-Luttinger liquid phase of Au/Ge(001), with the density of states being suppressed by a power-law towards the Fermi energy.

  16. Investigation on ultrafast third-order nonlinear optical properties of benzothiadiazole copolymer with triphenylamine derivative side chain

    NASA Astrophysics Data System (ADS)

    Gong, Weixiang; Yang, Junyi; Qin, Yuan-cheng; Wu, Xing-zhi; Jin, Xiao; Song, Yinglin

    2016-10-01

    The third-order nonlinear optical properties of benzothiadiazole copolymer with triphenylamine derivative side chain (BCT) dissolved in chloroform are investigated by top-hat Z-scan and time-resolved pump-probe techniques with a picoseconds pulses laser at wavelength of 532nm. Organic polymers of triphenylamine have been widely applied to optoelectronic devices owing to its outstanding physics and chemistry characteristic. So its nonlinear optical characteristic is worth studying. The sample's excited-state dynamics can be detected by the pump-probe with phase object device with/without an aperture in the far field. We can determine the sample's nonlinear absorptive and refractive coefficient by the top-hot Z-scan device with/without an aperture in the far field. The experimental results show that the BCT has a good reverse saturation absorption and negative refraction. At the same time, the BCT showed up long excited-state lifetimes. By means of a five-level model and analyzing the experimental curves, all nonlinear optical parameters are obtained. With the proper lifetime and intersystem crossing time, this sample can be a candidate for optical limiting.

  17. Coexisting charge and magnetic orders in the dimer-chain iridate Ba5AlIr2O11

    DOE PAGES

    Terzic, J.; Wang, J. C.; Ye, Feng; ...

    2015-06-29

    In this paper, we have synthesized and studied single-crystal Ba5AlIr2O11 that features dimer chains of two inequivalent octahedra occupied by tetravalent Ir4+(5d5) and pentavalent Ir5+(5d4) ions, respectively. Ba5AlIr2O11 is a Mott insulator that undergoes a subtle structural phase transition near TS=210K and a magnetic transition at TM=4.5K; the latter transition is surprisingly resistant to applied magnetic fields μoH≤12T but more sensitive to modest applied pressure (dTM/dp ≈ +0.61K/GPa). All results indicate that the phase transition at TS signals an enhanced charge order that induces electrical dipoles and strong dielectric response near TS. It is clear that the strong covalency andmore » spin-orbit interaction (SOI) suppress double exchange in Ir dimers and stabilize a novel magnetic state that is neither S=3/2 nor J=1/2, but rather lies in an “intermediate” regime between these two states. Finally, the novel behavior of Ba5AlIr2O11 therefore provides unique insights into the physics of SOI along with strong covalency in competition with double-exchange interactions of comparable strength.« less

  18. Antiferromagnetic order in single crystals of the S =2 quasi-one-dimensional chain MnCl3(bpy)

    NASA Astrophysics Data System (ADS)

    Shinozaki, Shin-ichi; Okutani, Akira; Yoshizawa, Daichi; Kida, Takanori; Takeuchi, Tetsuya; Yamamoto, Shoji; Risset, Olivia N.; Talham, Daniel R.; Meisel, Mark W.; Hagiwara, Masayuki

    2016-01-01

    A suite of experimental tools, including high-field magnetization and electron spin resonance (ESR) studies in magnetic fields of up to 50 T and heat capacity studies up to 9 T, have revealed antiferromagnetic order in single crystals of the Heisenberg S =2 chain compound MnCl3(bpy), where bpy is 2 ,2'-bipyridine . The Néel temperature, which depends on the strength of the applied magnetic field and its orientation with respect to the crystalline axes that was revealed by heat capacity measurements, is near 11.5 K in zero field. The spin-flop transition is identified in the magnetization curve acquired at 1.7 K and at μoHSFc=24 T along the c axis. The transition field HSF is lower than that expected from the previous antiferromagnetic resonance (AFMR) studies on a powder sample. The identification of the long-range antiferromagnetic order resolves an earlier report by Granroth et al. [Phys. Rev. Lett. 77, 1616 (1996)], 10.1103/PhysRevLett.77.1616 that identified MnCl3(bpy) as an S =2 Haldane system down to 40 mK. The ESR studies identify a wide range of antiferromagnetic resonance modes that provide additional microscopic information about the g values (ga*=2.09 , gb=1.92 , and gc=2.07 ), the zero-field splitting constants, D /kB=-1.5 K and E /kB=-0.17 K when the nearest-neighbor spin interaction J /kB=31.2 K, which is evaluated from fitting the susceptibility, and the anisotropy of this compound (easy axis is the c axis, the second easy-axis is the b axis, and the hard axis is the a* axis), when using a standard (two-sublattice) AFMR analysis that does not quantitatively reproduce the observed HSFc value. The observed resonance mode indicates the frequency minimum at HSFc.

  19. Insertion of apoLp-III into a lipid monolayer is more favorable for saturated, more ordered, acyl-chains

    SciTech Connect

    Rathnayake, Sewwandi S.; Mirheydari, Mona; Schulte, Adam; Gillahan, James E.; Gentit, Taylor; Phillips, Ashley N.; Okonkwo, Rose K.; Burger, Koert N.J.; Mann, Elizabeth K.; Vaknin, David; Bu, Wei; Agra-Kooijman, Dena Mae; Kooijman, Edgar E.

    2013-10-04

    Neutral lipid transport in mammals is complicated involving many types of apolipoprotein. The exchangeable apolipoproteins mediate the transfer of hydrophobic lipids between tissues and particles, and bind to cell surface receptors. Amphipathic a-helices form a common structural motif that facilitates their lipid binding and exchangeability. ApoLp-III, the only exchangeable apolipoprotein found in insects, is a model amphipathic a:helix bundle protein and its three dimensional structure and function mimics that of the mammalian proteins apoE and apoAI. Even the intracellular exchangeable lipid droplet protein TIP47/perilipin 3 contains an a-helix bundle domain with high structural similarity to that of apoE and apoLp-III. Here, we investigated the interaction of apoLp-III from Locusta migratoria with lipid monolayers. Consistent with earlier work we find that insertion of apoLp-III into fluid lipid monolayers is highest for diacylglycerol. We observe a preference for saturated and more highly ordered lipids, suggesting a new mode of interaction for amphipathic a-helix bundles. X-ray reflectivity shows that apoLp-III unfolds at a hydrophobic interface and flexible loops connecting the amphipathic cc-helices stay in solution. X-ray diffraction indicates that apoLp-III insertion into diacylglycerol monolayers induces additional ordering of saturated acyl-chains. These results thus shed important new insight into the protein-lipid interactions of a model exchangeable apolipoprotein with significant implications for its mammalian counterparts. (C) 2013 Elsevier B.V. All rights reserved.

  20. Localization of single-chain interruptions in bacteriophage T5 DNA I. Electron microscopic studies.

    PubMed Central

    Scheible, P P; Rhoades, E A; Rhoades, M

    1977-01-01

    Bacteriophage T5 DNA was examined in an electron microscope after limited digestion with exonuclease III from Escherichia coli. The effect of the exonuclease treatment was to convert each naturally occurring single-chain interruption in T5 DNA into a short segment of single-stranded DNA. The locations of these segments were determined for T5st(+) DNA, T5st(0) DNA, and fragments of T5st(0) DNA generated by EcoRI restriction endonuclease. The results indicate that single-chain interruptions occurr in a variable, but nonrandom, manner in T5 DNA. T5st(+) DNA has four principal interruptions located at sites approximately 7.9, 18.5, 32.6, and 64.8% from one end of the molecule. Interruptions occur at these sites in 80 to 90% of the population. A large number of additional sites, located primarily at the ends of the DNA, contain interruptions at lower frequencies. The average number of interruptions per genome, as determined by this method, is 8. A similar distribution of breaks occurs in T5st(0) DNA, except that the 32.6% site is missing. At least one of the principal interruptions is reproducibly located within an interval of 0.2% of the entire DNA. Images PMID:330881

  1. Molecular dipole static polarisabilities and hyperpolarisabilities of conjugated oligomer chains calculated with the local π-electron coupled cluster theory

    NASA Astrophysics Data System (ADS)

    Ivanov, Vladimir V.; Zakharov, Anton B.; Adamowicz, Ludwik

    2013-12-01

    A new semi-empirical π-electron local coupled cluster theory has been developed to calculate static dipole polarisabilities and hyperpolarisabilities of extended π-conjugated systems. The key idea of the approach is the use of the ethylene molecular orbitals as the orbital basis set for π-conjugated compounds (the method is termed the Covalent Unbonded Molecules of Ethylene method, cue). Test calculations of some small model organic conjugated compounds demonstrate high accuracy of the version of the cue local coupled cluster theory developed in this work in comparison with the π-electron full configuration interaction (FCI) method. Calculations of different conjugated carbon-based oligomer chains (polyenes, polyynes, polyacenes, polybenzocyclobutadiene, etc.) demonstrate fast convergence (per π-electron) of the polarisability and hyperpolarisability values in the calculations when more classes of orbital excitations are included in the coupled cluster single and double (CCSD) excitation operator. The results show qualitatively correct dependence on the system size.

  2. Dynamical localization in a chain of hard core bosons under periodic driving

    NASA Astrophysics Data System (ADS)

    Nag, Tanay; Roy, Sthitadhi; Dutta, Amit; Sen, Diptiman

    2014-04-01

    We study the dynamics of a one-dimensional lattice model of hard core bosons which is initially in a superfluid phase with a current being induced by applying a twist at the boundary. Subsequently, the twist is removed, and the system is subjected to periodic δ-function kicks in the staggered on-site potential. We present analytical expressions for the current and work done in the limit of an infinite number of kicks. Using these, we show that the current (work done) exhibits a number of dips (peaks) as a function of the driving frequency and eventually saturates to zero (a finite value) in the limit of large frequency. The vanishing of the current (and the saturation of the work done) can be attributed to a dynamic localization of the hard core bosons occurring as a consequence of the periodic driving. Remarkably, we show that for some specific values of the driving amplitude, the localization occurs for any value of the driving frequency. Moreover, starting from a half-filled lattice of hard core bosons with the particles localized in the central region, we show that the spreading of the particles occurs in a light-cone-like region with a group velocity that vanishes when the system is dynamically localized.

  3. Experimental Investigation of Local Oscillator Chains with GaAs Planar Diodes at Cryogenic Temperatures

    NASA Technical Reports Server (NTRS)

    Maestrini, A.; Pukala, D.; Schlecht, E.; Mehdi, I.; Erickson, N.

    2001-01-01

    This paper will describe a robust test-bed that has been built to measure multiplier performance over a wide range of temperatures and frequencies. In a 182-212 GRz designed balanced doubler the peak efficiency at 201 GHz improves from 22% to 28% upon cooling from 300 K to 120 K. This stage is then used to pump a 362-424 GRz balanced planar doubler. The peak chain efficiency increases from 3.4% to 6% when the two cascaded doublers are cooled from 300 K to 120 K. This enables the production of 10 mW of peak output power at 377 GHz, which ought to be sufficient for driving the next stage multiplier.

  4. The T cell receptor gamma chain alternate reading frame protein (TARP), a prostate-specific protein localized in mitochondria.

    PubMed

    Maeda, Hiroshi; Nagata, Satoshi; Wolfgang, Curt D; Bratthauer, Gary L; Bera, Tapan K; Pastan, Ira

    2004-06-04

    We previously showed that mRNA encoding TARP (T cell receptor gamma chain alternate reading frame protein) is exclusively expressed in the prostate in males and is up-regulated by androgen in LNCaP cells, an androgen-sensitive prostate cancer cell line. We have now developed an anti-TARP monoclonal antibody named TP1, and show that TARP protein is up-regulated by androgen in both LNCaP and MDA-PCa-2b cells. We used TP1 to determine the subcellular localization of TARP by Western blotting following subcellular fractionation and immunocytochemistry. Both methods showed that TARP is localized in the mitochondria of LNCaP cells, MDA-PCa-2b cells, and PC-3 cells transfected with a TARP-expressing plasmid. We also transfected a plasmid encoding TARP fused to green fluorescent protein into LNCaP, MDA-Pca-2b, and PC-3 cells and confirmed its specific mitochondrial localization in living cells. Fractionation of mitochondria shows that TARP is located in the outer mitochondrial membrane. Immunohistochemistry using a human prostate cancer sample showed that TP1 reacted in a dot-like cytoplasmic pattern consistent with the presence of TARP in mitochondria. These data demonstrate that TARP is the first prostate-specific protein localizing in mitochondria and indicate that TARP, an androgen-regulated protein, may act on mitochondria to carry out its biological functions.

  5. Balancing local order and long-ranged interactions in the molecular theory of liquid water.

    PubMed

    Shah, J K; Asthagiri, D; Pratt, L R; Paulaitis, M E

    2007-10-14

    A molecular theory of liquid water is identified and studied on the basis of computer simulation of the TIP3P model of liquid water. This theory would be exact for models of liquid water in which the intermolecular interactions vanish outside a finite spatial range, and therefore provides a precise analysis tool for investigating the effects of longer-ranged intermolecular interactions. We show how local order can be introduced through quasichemical theory. Long-ranged interactions are characterized generally by a conditional distribution of binding energies, and this formulation is interpreted as a regularization of the primitive statistical thermodynamic problem. These binding-energy distributions for liquid water are observed to be unimodal. The Gaussian approximation proposed is remarkably successful in predicting the Gibbs free energy and the molar entropy of liquid water, as judged by comparison with numerically exact results. The remaining discrepancies are subtle quantitative problems that do have significant consequences for the thermodynamic properties that distinguish water from many other liquids. The basic subtlety of liquid water is found then in the competition of several effects which must be quantitatively balanced for realistic results.

  6. Forward simulation and inverse dipole localization with the lowest order Raviart—Thomas elements for electroencephalography

    NASA Astrophysics Data System (ADS)

    Pursiainen, S.; Sorrentino, A.; Campi, C.; Piana, M.

    2011-04-01

    Electroencephalography is a non-invasive imaging modality in which a primary current density generated by the neural activity in the brain is to be reconstructed based on external electric potential measurements. This paper focuses on the finite element method (FEM) from both forward and inverse aspects. The goal is to establish a clear correspondence between the lowest order Raviart-Thomas basis functions and dipole sources as well as to show that the adopted FEM approach is computationally effective. Each basis function is associated with a dipole moment and a location. Four candidate locations are tested. Numerical experiments cover two different spherical multilayer head models, four mesh resolutions and two different forward simulation approaches, one based on FEM and another based on the boundary element method (BEM) with standard dipoles as sources. The forward simulation accuracy is examined through column- and matrix-wise relative errors as well as through performance in inverse dipole localization. A closed-form approximation of dipole potential was used as the reference forward simulation. The present approach is compared to the BEM and indirectly also to the recent FEM-based subtraction approach regarding both accuracy, computation time and accessibility of implementation.

  7. Local and long-range order of carbon impurities on Fe(100): Analysis of self-organization at a nanometer scale

    NASA Astrophysics Data System (ADS)

    Panaccione, G.; Fujii, J.; Vobornik, I.; Trimarchi, G.; Binggeli, N.; Goldoni, A.; Larciprete, R.; Rossi, G.

    2006-01-01

    Bulk carbon impurities segregate at the Fe(100) surface and, upon thermal annealing, can form metastable surface phases, with local and long-range order, that show peculiar electronic properties. We present a surface science study of C-segregated Fe(100) with scanning tunneling microscopy/spectroscopy (STM/STS), core level spectroscopy, and ab initio calculations of the surface structure. In particular, we investigate a c(32×2) structure, observed for 0.67±0.05 atomic layers of C segregated at the iron surface. This structure is found to be due to self-organized carbon stripes, which form a regular pattern on a nanometer lateral scale and are made of zig-zag chains. The C atoms in the chains lie slightly off center in the fourfold hollow site and are bonded to 5 Fe neighbors. Striking features of this structure are the self-avoiding chains, the passivation effect of the iron surface, and the presence of one-dimensional-like Fe surface states close to the Fermi energy.

  8. Charge ordering and nonlinear electrical transport in quasi-one-dimensional organic chains with strong electrostatic interchain interactions

    NASA Astrophysics Data System (ADS)

    Okamoto, Kentaro; Tanaka, Toshiyuki; Fujita, Wataru; Awaga, Kunio; Inabe, Tamotsu

    2007-08-01

    We here examine the electrical and magnetic properties of the isostructural NT3•MCl4 ( NT=naphtho [2,1- d :6,5- d' ]bis([1,2,3] dithiazole and M=Ga and Fe). The crystal structure of NT3•MCl4 consists of one-dimensional π -stacking chains of NT with strong interchain interactions caused by electrostatic Sδ+•••Nδ- contacts. This structure includes four NT molecules with significant differences in molecular structure and charge, exhibiting a characteristic charge ordering, namely, three-dimensional alternation of charge-rich (or -intermediate) and -poor molecules. NT3•GaCl4 and NT3•FeCl4 are found to be semiconductors with σRT˜0.5Scm-1 and to exhibit a nonlinear electrical transport at room temperature with a very low threshold field of 80Vcm-1 for the negative differential resistance. This threshold field significantly increases with a decrease in temperature. The X -band electron paramagnetic resonance (EPR) spectra of NT3•GaCl4 consist of a single-line absorption ascribable to that of the NT+ cation. When the sample is exposed to a current at room temperature, this signal exhibits a drastic decrease in intensity with little change in linewidth. This is attributed to the inhomogeneous formation of EPR-silent conducting pathways for the nonlinear transport. The temperature dependence of the EPR spin susceptibility χs of NT3•GaCl4 suggests a transition toward a spin-gap state below 20K ; χs exhibits a Bonner-Fisher-type temperature dependence above 20K , but gradually collapses to zero below this temperature.

  9. Differential effects of cholesterol on acyl chain order in erythrocyte membranes as a function of depth from the surface. An electron paramagnetic resonance (EPR) spin label study.

    PubMed

    Cassera, M B; Silber, A M; Gennaro, A M

    2002-10-16

    The purpose of this work is to analyze the effects of cholesterol modulation on acyl chain ordering in the membrane of human erythrocytes as a function of depth from the surface. Partial cholesterol depletion was achieved by incubation of erythrocytes with liposomes containing saturated phospholipids, or with methyl-beta-cyclodextrin (MbetaCD). Cholesterol enrichment was achieved by incubation with liposomes formed by phospholipids/cholesterol, or with the complex MbetaCD/cholesterol. Acyl chain order was studied with electron paramagnetic resonance spectroscopy (EPR) using spin labels that sense the lipid bilayer at different depths. It is shown that the increase in cholesterol stiffens acyl chains but decreases the interaction among lipid headgroups, while cholesterol depletion causes the opposite behavior. It is likely that the observed cholesterol effects are related to those stabilizing the cholesterol-rich detergent-insoluble membrane domains (rafts), recently shown to exist in erythrocytes.

  10. Manufacturing Technology Support (MATES) II Task Order 0006: Air Force Technology and Industrial Base Research and Analysis. Subtask Order 0004: Study on Supply Chains and Social Media

    DTIC Science & Technology

    2013-10-01

    tapping into the volume and tone of conversations within the ESN platform as well as across the internet . Finally, current industrial base analysis...preferred method of connection, conversation and collaboration for millions of people worldwide – and the number one use of the Internet by far. The...class performers are “…currently leveraging supplier B2B social efforts to improve intelligence and supply chain operations” (Aberdeen Group, 2012

  11. Localization of a site on bacterial superantigens that determines T cell receptor beta chain specificity

    PubMed Central

    1993-01-01

    A defining characteristic of superantigens is their ability to stimulate T cells based predominantly on the type of variable segment of the T cell receptor (TCR) beta chain (V beta). The V beta specificity of these toxins most likely results from direct contact between the toxin and the TCR, although the low affinity nature of this binding has prevented direct assessment of this interaction. To identify important functional sites on the toxin, we created chimeric enterotoxin genes between staphylococcal enterotoxins A and E (SEA and SEE) and tested the V beta specificity of the chimeric toxins. This approach allowed us to identify three amino acid residues in the extreme COOH terminus of these toxins that are largely responsible for their ability to stimulate either human V beta 5- or V beta 8-bearing T cells, or mouse V beta 3 or V beta 11. We also found that residues in the NH2 terminus were required for wild-type levels of V beta-specific T cell activation, suggesting that the NH2 and COOH ends of these superantigens may come together to form the full TCR V beta contact site. SEA and SEE also differ with respect to their class II binding characteristics. Using the same chimeric molecules, we demonstrate that the first third of the molecule controls the class II binding phenotype. These data lead us to propose that for SEA and SEE, and perhaps for all bacterial-derived superantigens, the COOH and NH2 termini together form the contact sites for the TCR and therefore largely determine the V beta specificity of the toxin, while the NH2 terminus alone binds major histocompatibility complex class II molecules. The predominant role of the COOH terminus of bacterial superantigens in determining V beta specificity resembles current models being proposed for virally encoded superantigens, suggesting that these molecules may demonstrate some structural relationship not seen at the amino acid level. PMID:7678849

  12. H-localized mode in chains of hydrogen-bonded amide groups

    NASA Astrophysics Data System (ADS)

    Barthes, Mariette; Kellouai, Hassan; Page, Gabriel; Moret, Jacques; Johnson, Susanna W.; Eckert, Juergen

    1993-09-01

    New infrared measurements of the anomalous amide modes in acetanilide and its derivatives are presented. Preliminary results of structural data obtained by neutron diffraction at low temperature are also described. Besides the well-known anomalous amide-1 mode (1650 cm -1), it is shown that the NH out-of-plane bend (770 cm -1) and the “H-bond strain” (at about 105 cm -1) exhibit an anomalous increase of intensity proportional to the law exp(- T2/ Θ2), suggesting that the amide proton bears a significant electronic distribution as formerly observed for H - localized modes. Structural data, moreover, show that the thermal ellips of the amide proton has an increasing anisotropy at 15 K. Considering these new results, the theoretical model of a self-trapped “polaronic” state seems to be the most consistent with the whole set of observed anomalies in this family of crystals.

  13. Quantum disorder and local modes of the fully-frustrated transverse field Ising model on a diamond chain

    NASA Astrophysics Data System (ADS)

    Coester, K.; Malitz, W.; Fey, S.; Schmidt, K. P.

    2013-11-01

    We investigate the transverse field Ising model on a diamond chain using series expansions about the high-field limit and exact diagonalizations. For the unfrustrated case we accurately determine the quantum critical point and its expected 2d Ising universality separating the polarized and the Z2 symmetry broken phase. In contrast, we find strong evidence for a disorder by disorder scenario for the fully-frustrated transverse field Ising model, i.e., except for the pure Ising model, having an extensive number of ground states, the system is always in a quantum disordered polarized phase. The low-energy excitations in this polarized phase are understood in terms of exact local modes of the model. Furthermore, an effective low-energy description for an infinitesimal transverse field allows us to pinpoint the quantum disordered nature of the ground state via mapping to an effective transverse field Ising chain and to determine the induced gap to the elementary effective domain wall excitation very accurately.

  14. Local softness, softness dipole, and polarizabilities of functional groups: Application to the side chains of the 20 amino acids

    NASA Astrophysics Data System (ADS)

    Krishtal, Alisa; Senet, Patrick; Van Alsenoy, Christian

    2009-07-01

    The values of molecular polarizabilities and softnesses of the 20 amino acids were computed ab initio (MP2). By using the iterative Hirshfeld scheme to partition the molecular electronic properties, we demonstrate that the values of the softness of the side chain of the 20 amino acids are clustered in groups reflecting their biochemical classification, namely: aliphatic, basic, acidic, sulfur containing, and aromatic amino acids. The present findings are in agreement with previous results using different approximations and partitioning schemes [P. Senet and F. Aparicio, J. Chem. Phys. 126, 145105 (2007)]. In addition, we show that the polarizability of the side chain of an amino acid depends mainly on its number of electrons (reflecting its size) and consequently cannot be used to cluster the amino acids in different biochemical groups, in contrast to the local softness. Our results also demonstrate that the global softness is not simply proportional to the global polarizability in disagreement with the intuition that "a softer moiety is also more polarizable." Amino acids with the same softness may have a polarizability differing by a factor as large as 1.7. This discrepancy can be understood from first principles as we show that the molecular polarizability depends on a "softness dipole vector" and not simply on the global softness.

  15. Doping of Semiconducting Atomic Chains

    NASA Technical Reports Server (NTRS)

    Toshishige, Yamada; Kutler, Paul (Technical Monitor)

    1997-01-01

    Due to the rapid progress in atom manipulation technology, atomic chain electronics would not be a dream, where foreign atoms are placed on a substrate to form a chain, and its electronic properties are designed by controlling the lattice constant d. It has been shown theoretically that a Si atomic chain is metallic regardless of d and that a Mg atomic chain is semiconducting or insulating with a band gap modified with d. For electronic applications, it is essential to establish a method to dope a semiconducting chain, which is to control the Fermi energy position without altering the original band structure. If we replace some of the chain atoms with dopant atoms randomly, the electrons will see random potential along the chain and will be localized strongly in space (Anderson localization). However, if we replace periodically, although the electrons can spread over the chain, there will generally appear new bands and band gaps reflecting the new periodicity of dopant atoms. This will change the original band structure significantly. In order to overcome this dilemma, we may place a dopant atom beside the chain at every N lattice periods (N > 1). Because of the periodic arrangement of dopant atoms, we can avoid the unwanted Anderson localization. Moreover, since the dopant atoms do not constitute the chain, the overlap interaction between them is minimized, and the band structure modification can be made smallest. Some tight-binding results will be discussed to demonstrate the present idea.

  16. Tracking Control of Mobile Robots Localized via Chained Fusion of Discrete and Continuous Epipolar Geometry, IMU and Odometry.

    PubMed

    Tick, David; Satici, Aykut C; Shen, Jinglin; Gans, Nicholas

    2013-08-01

    This paper presents a novel navigation and control system for autonomous mobile robots that includes path planning, localization, and control. A unique vision-based pose and velocity estimation scheme utilizing both the continuous and discrete forms of the Euclidean homography matrix is fused with inertial and optical encoder measurements to estimate the pose, orientation, and velocity of the robot and ensure accurate localization and control signals. A depth estimation system is integrated in order to overcome the loss of scale inherent in vision-based estimation. A path following control system is introduced that is capable of guiding the robot along a designated curve. Stability analysis is provided for the control system and experimental results are presented that prove the combined localization and control system performs with high accuracy.

  17. Local Ordering at Mobile Sites in Proteins from Nuclear Magnetic Resonance Relaxation: The Role of Site Symmetry.

    PubMed

    Tchaicheeyan, Oren; Freed, Jack H; Meirovitch, Eva

    2016-03-24

    Restricted motions in proteins (e.g., N-H bond dynamics) are studied effectively with NMR. By analogy with restricted motions in liquid crystals (LC), the local ordering has in the past been primarily represented by potentials comprising the L = 2, |K| = 0, 2 spherical harmonics. However, probes dissolved in LCs experience nonpolar ordering, often referred to as alignment, while protein-anchored probes experience polar ordering, often referred to as orientation. In this study we investigate the role of local (site) symmetry in the context of the polarity of the local ordering. We find that potentials comprising the L = 1, |K| = 0, 1 spherical harmonics represent adequately polar ordering. It is useful to characterize potential symmetry in terms of the irreducible representations of D2h point group, which is already implicit in the definition of the rotational diffusion tensor. Thus, the relevant rhombic L = 1 potentials have B1u and B3u symmetry whereas the relevant rhombic L = 2 potentials have Ag symmetry. A comprehensive scheme where local potentials and corresponding probability density functions (PDFs) are represented in Cartesian and spherical coordinates clarifies how they are affected by polar and nonpolar ordering. The Cartesian coordinates are chosen so that the principal axis of polar axial PDF is pointing along the z-axis, whereas the principal axis of the nonpolar axial PDF is pointing along ±z. Two-term axial potentials with 1 ≤ L ≤ 3 exhibit substantial diversity; they are expected to be useful in NMR-relaxation-data-fitting. It is shown how potential coefficients are reflected in the experimental order parameters. The comprehensive scheme representing local potentials and PDFs is exemplified for the L = 2 case using experimental data from (15)N-labeled plexin-B1 and thioredoxin, (2)H-, and (13)C-labeled benzenehexa-n-alkanoates, and nitroxide-labeled T4 lysozyme. Future prospects for improved ordering analysis based on combined atomistic and

  18. Disorder from order among anisotropic next-nearest-neighbor Ising spin chains in SrHo2O4

    SciTech Connect

    Wen, J. -J.; Tian, W.; Garlea, V. O.; Koohpayeh, S. M.; McQueen, T. M.; Li, H. -F.; Yan, J. -Q.; Rodriguez-Rivera, J. A.; Vaknin, D.; Broholm, C. L.

    2015-02-26

    In this study, we describe why Ising spin chains with competing interactions in SrHo2O4 segregate into ordered and disordered ensembles at low temperatures (T). Using elastic neutron scattering, magnetization, and specific heat measurements, the two distinct spin chains are inferred to have Néel (↑↓↑↓) and double-Néel (↑↑↓↓) ground states, respectively. Below TN = 0.68(2)K, the Néel chains develop three-dimensional long range order (LRO), which arrests further thermal equilibration of the double-Néel chains so they remain in a disordered incommensurate state for T below TS = 0.52(2)K. SrHo2O4 distills an important feature of incommensurate low dimensional magnetism: kinetically trapped topological defects in a quasi–d–dimensional spin system can preclude order in d + 1 dimensions.

  19. Polymerase chain reaction localization of constitutive nitric oxide synthase and soluble guanylate cyclase messenger RNAs in microdissected rat nephron segments.

    PubMed Central

    Terada, Y; Tomita, K; Nonoguchi, H; Marumo, F

    1992-01-01

    Stimulation of the release of nitric oxide (NO) in the kidney has been shown to result in renal hemodynamic changes and natriuresis. NO is a potent stimulator of soluble guanylate cyclase, leading to an increase of cyclic GMP. The precise localization of NO synthase and soluble guanylate cyclase in the renal structure is not known. In this study, the microlocalization of mRNAs coding for constitutive NO synthase and soluble guanylate cyclase was carried out in the rat kidney, using an assay of reverse transcription and polymerase chain reaction in individual microdissected renal tubule segments along the nephron, glomeruli, vasa recta bundle, and arcuate arteries. A large signal for constitutive NO synthase was detected in inner medullary collecting duct. Small signals were detected in inner medullary thin limb, cortical collecting duct, outer medullary collecting duct, glomerulus, vasa recta, and arcuate artery. Soluble guanylate cyclase mRNA is expressed largely in glomerulus, proximal convoluted tubule, proximal straight tubule, and cortical collecting duct, and in small amounts in medullary thick ascending limb, inner medullary thin limb, outer medullary collecting duct, inner medullary collecting duct, and the vascular system. Our data demonstrate that NO can be produced locally in the kidney, and that soluble guanylate cyclase is widely distributed in glomerulus, renal tubules, and the vascular system. Images PMID:1379616

  20. PINK1 and Parkin control localized translation of respiratory chain component mRNAs on mitochondria outer membrane.

    PubMed

    Gehrke, Stephan; Wu, Zhihao; Klinkenberg, Michael; Sun, Yaping; Auburger, Georg; Guo, Su; Lu, Bingwei

    2015-01-06

    Mitochondria play essential roles in many aspects of biology, and their dysfunction has been linked to diverse diseases. Central to mitochondrial function is oxidative phosphorylation (OXPHOS), accomplished by respiratory chain complexes (RCCs) encoded by nuclear and mitochondrial genomes. How RCC biogenesis is regulated in metazoans is poorly understood. Here we show that Parkinson's disease (PD)-associated genes PINK1 and Parkin direct localized translation of certain nuclear-encoded RCC (nRCC) mRNAs. Translationally repressed nRCC mRNAs are localized in a PINK1/Tom20-dependent manner to mitochondrial outer membrane, where they are derepressed and activated by PINK1/Parkin through displacement of translation repressors, including Pumilio and Glorund/hnRNP-F, a Parkin substrate, and enhanced binding of activators such as eIF4G. Inhibiting the translation repressors rescued nRCC mRNA translation and neuromuscular-degeneration phenotypes of PINK1 mutant, whereas inhibiting eIF4G had opposite effects. Our results reveal previously unknown functions of PINK1/Parkin in RNA metabolism and suggest new approaches to mitochondrial restoration and disease intervention.

  1. Local conditions for the Pauli potential in order to yield self-consistent electron densities exhibiting proper atomic shell structure

    SciTech Connect

    Finzel, Kati

    2016-01-21

    The local conditions for the Pauli potential that are necessary in order to yield self-consistent electron densities from orbital-free calculations are investigated for approximations that are expressed with the help of a local position variable. It is shown that those local conditions also apply when the Pauli potential is given in terms of the electron density. An explicit formula for the Ne atom is given, preserving the local conditions during the iterative procedure. The resulting orbital-free electron density exhibits proper shell structure behavior and is in close agreement with the Kohn-Sham electron density. This study demonstrates that it is possible to obtain self-consistent orbital-free electron densities with proper atomic shell structure from simple one-point approximations for the Pauli potential at local density level.

  2. Symmetric C-C stretching mode splitting versus CH2-chain conformation order in sodium montmorillonite modified by cetyltrimethylammonium bromide.

    PubMed

    Sagitova, Elena A; Donfack, Patrice; Prokhorov, Kirill A; Nikolaeva, Goulnara Yu; Gerasin, Viktor A; Merekalova, Nadezhda D; Materny, Arnulf; Antipov, Evgeny M; Pashinin, Pavel P

    2012-01-12

    Exploiting Raman spectroscopy and computational modeling, for the first time, we report and explain an interesting phenomenon in clay modified by cetyltrimethylammonium bromide. A splitting of the CH(2)-chain's symmetric C-C stretching Raman mode found at ~1128 cm(-1) in cetyltrimethylammonium bromide into two bands at 1128 and 1139 cm(-1) in clay modified by cetyltrimethylammonium bromide is observed. We demonstrate that this splitting appears if two types of trans-segments with nonequivalent lengths and terminal groups coexist in the CH(2)-chain of the alkylammonium ion embedded into the clay interlayer space. We report Raman experimental evidence for a CH(2)-chain bending within the clay galleries, resulting in the symmetric C-C stretching band splitting, as was also suggested by computational modeling. Noteworthy, we postulate that this unique behavior based on CH(2)-chain bending provides a general understanding of conformation reorganization and switching within long CH(2)-chain molecules confined within modified clay interlayer galleries. For all modifier concentrations, we show that the intercalated cetyltrimethylammonium ions exist in a liquid-like state, consisting mainly of trans conformations (~86%) of two types in approximately equal proportions. Moreover, we demonstrate that the integral Raman intensity ratio I(1295)(CH(2))/I(705)(clay) provides a rapid nondestructive quantification of the relative content of alkylammonium ions in modified clays. These results demonstrate that a simple direct monitoring of specific modifier-dependent interlayer conformational states is possible, which is of great importance for a tunable fabrication of modified clays-based nanocomposites with desired properties.

  3. High-order local maximum principle preserving (MPP) discontinuous Galerkin finite element method for the transport equation

    NASA Astrophysics Data System (ADS)

    Anderson, R.; Dobrev, V.; Kolev, Tz.; Kuzmin, D.; Quezada de Luna, M.; Rieben, R.; Tomov, V.

    2017-04-01

    In this work we present a FCT-like Maximum-Principle Preserving (MPP) method to solve the transport equation. We use high-order polynomial spaces; in particular, we consider up to 5th order spaces in two and three dimensions and 23rd order spaces in one dimension. The method combines the concepts of positive basis functions for discontinuous Galerkin finite element spatial discretization, locally defined solution bounds, element-based flux correction, and non-linear local mass redistribution. We consider a simple 1D problem with non-smooth initial data to explain and understand the behavior of different parts of the method. Convergence tests in space indicate that high-order accuracy is achieved. Numerical results from several benchmarks in two and three dimensions are also reported.

  4. Localized modes of the Hirota equation: Nth order rogue wave and a separation of variable technique

    NASA Astrophysics Data System (ADS)

    Mu, Gui; Qin, Zhenyun; Chow, Kwok Wing; Ee, Bernard K.

    2016-10-01

    The Hirota equation is a special extension of the intensively studied nonlinear Schrödinger equation, by incorporating third order dispersion and one form of the self-steepening effect. Higher order rogue waves of the Hirota equation can be calculated theoretically through a Darboux-dressing transformation by a separation of variable approach. A Taylor expansion is used and no derivative calculation is invoked. Furthermore, stability of these rogue waves is studied computationally. By tracing the evolution of an exact solution perturbed by random noise, it is found that second order rogue waves are generally less stable than first order ones.

  5. Local modes analysis of a rotating marine ship propeller with higher order harmonic elements

    NASA Astrophysics Data System (ADS)

    Feng, Chen; Yong, Chen; Hongxing, Hua

    2016-09-01

    An annular harmonic finite element for the computation of the local modes of a pretwisted ship propeller is developed. The elements take into account both the gyroscopic effect and centrifugal stiffening of the propeller blades. The displacement field is expressed by a truncated Fourier series along the angle and by polynomial shape functions in the radial direction. As an example, the dynamic behaviour, i.e. the nature frequency and local modes, of a ship propeller is studied, and compared with ANSYS, both of which have good consistency.

  6. Equilibrium pricing and ordering policies in a two-echelon supply chain in the presence of strategic customers.

    PubMed

    Sadjadi, Seyed J; Naeij, Jafar; Shavandi, Hasan; Makui, Ahmad

    2016-06-07

    This paper studying the impact of strategic customer behavior on decentralized supply chain gains and decisions, which includes a supplier, and a monopoly firm as a retailer who sells a single product over a finite two periods of selling season. We consider three types of customers: myopic, strategic and low-value customers. The problem is formulated as a bi-level game where at the second level (e.g. horizontal game), the retailer determines his/her equilibrium pricing strategy in a non-cooperative simultaneous general game with strategic customers who choose equilibrium purchasing strategy to maximize their expected surplus. At the first level (e.g. vertical game), the supplier competes with the retailer as leader and follower in the Stackelberg game. They set the wholesale price and initial stocking capacity to maximize their profits. Finally, a numerical study is presented to demonstrate the impacts of strategic behavior on supply chain gain and decisions; subsequently the effects of market parameters on decision variables and total profitability of supply chain's members is studied through a sensitivity analysis.

  7. 34 CFR 222.63 - What other requirements must a local educational agency meet in order to be eligible for...

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... meet in order to be eligible for financial assistance under section 8003(f)(2)(A)? 222.63 Section 222... Local Educational Agencies Under Section 8003(f) of the Act § 222.63 What other requirements must a...)(A)? Subject to § 222.65, an LEA described in § 222.62(a), (b), or (c) is eligible for...

  8. 34 CFR 222.64 - What other requirements must a local educational agency meet in order to be eligible for...

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... meet in order to be eligible for financial assistance under section 8003(f)(2)(B)? 222.64 Section 222... Local Educational Agencies Under Section 8003(f) of the Act § 222.64 What other requirements must a...)(B)? Subject to § 222.65, an LEA described in § 222.62(d) is eligible for financial assistance...

  9. Finite-time tracking control of nth-order chained-form non-holonomic systems in the presence of disturbances.

    PubMed

    Bayat, Farhad; Mobayen, Saleh; Javadi, Shamsi

    2016-07-01

    This paper addresses the problem of finite-time tracking controller design for nth-order chained-form non-holonomic systems in the presence of unknown disturbances. To this aim, a generalized disturbance observer based controller is proposed and combined with a recursive terminal sliding mode approach which guarantees finite-time convergence of the disturbance observer dynamic. By introducing a time-varying transformation and introducing a new control law, the existence of the sliding around the recursive terminal sliding mode surfaces is guaranteed. Finally, the proposed approach is applied for a wheeled mobile robot with a fourth-order chained-form non-holonomic model. The simulation results demonstrate the desirable and robust tracking performance of the proposed approach in the presence of unknown disturbance.

  10. Analysis of local and global topographic order in mouse retinocollicular maps.

    PubMed

    Willshaw, David J; Sterratt, David C; Teriakidis, Adrianna

    2014-01-29

    We introduce the Lattice Method for the quantitative assessment of the topographic order within the pattern of connections between two structures. We apply this method to published visuocollicular mapping data obtained by Fourier-based intrinsic imaging of mouse colliculus. We find that, in maps from wild types and β2 knock-outs, at least 150 points on the colliculus are represented in the visual field in the correct relative order. In maps from animals with knock-out of the three ephrinA ligands (TKO), thought to specify the rostrocaudal axis of the map, the projection on the colliculus of each small circular area of visual field is elongated approximately rostrocaudally. Of these projections, 9% are made up of two distinct regions lying along the direction of ingrowth of retinal fibers. These are similar to the ectopic projections found in other ephrinA knock-out data. Coexisting with the ectopic projections, each TKO map contains a submap where neighbor-neighbor relations are preserved, which is ordered along both rostrocaudal and mediolateral axes, in the orientation found in wild-type maps. The submaps vary in size with order well above chance level, which can approach the order in wild-type maps. Knock-out of both β2 and two of the three ephrinAs yields maps with some order. The ordered TKO maps cannot be produced by correlated neural activity acting alone, as this mechanism is unable to specify map orientation. These results invite reassessment of the role of molecular signaling, particularly that of ephrinAs, in the formation of ordered nerve connections.

  11. Local complete active space second-order perturbation theory using pair natural orbitals (PNO-CASPT2)

    NASA Astrophysics Data System (ADS)

    Menezes, Filipe; Kats, Daniel; Werner, Hans-Joachim

    2016-09-01

    We present a CASPT2 method which exploits local approximations to achieve linear scaling of the computational effort with the molecular size, provided the active space is small and local. The inactive orbitals are localized, and the virtual space for each electron pair is spanned by a domain of pair-natural orbitals (PNOs). The configuration space is internally contracted, and the PNOs are defined for uniquely defined orthogonal pairs. Distant pair energies are obtained by multipole approximations, so that the number of configurations that are explicitly treated in the CASPT2 scales linearly with molecular size (assuming a constant active space). The PNOs are generated using approximate amplitudes obtained in a pair-specific semi-canonical basis of projected atomic orbitals (PAOs). The evaluation and transformation of the two-electron integrals use the same parallel local density fitting techniques as recently described for linear-scaling PNO-LMP2 (local second-order Møller-Plesset perturbation theory). The implementation of the amplitude equations, which are solved iteratively, employs the local integrated tensor framework. The efficiency and accuracy of the method are tested for excitation energies and correlation energies. It is demonstrated that the errors introduced by the local approximations are very small. They can be well controlled by few parameters for the distant pair approximation, initial PAO domains, and the PNO domains.

  12. Local complete active space second-order perturbation theory using pair natural orbitals (PNO-CASPT2).

    PubMed

    Menezes, Filipe; Kats, Daniel; Werner, Hans-Joachim

    2016-09-28

    We present a CASPT2 method which exploits local approximations to achieve linear scaling of the computational effort with the molecular size, provided the active space is small and local. The inactive orbitals are localized, and the virtual space for each electron pair is spanned by a domain of pair-natural orbitals (PNOs). The configuration space is internally contracted, and the PNOs are defined for uniquely defined orthogonal pairs. Distant pair energies are obtained by multipole approximations, so that the number of configurations that are explicitly treated in the CASPT2 scales linearly with molecular size (assuming a constant active space). The PNOs are generated using approximate amplitudes obtained in a pair-specific semi-canonical basis of projected atomic orbitals (PAOs). The evaluation and transformation of the two-electron integrals use the same parallel local density fitting techniques as recently described for linear-scaling PNO-LMP2 (local second-order Møller-Plesset perturbation theory). The implementation of the amplitude equations, which are solved iteratively, employs the local integrated tensor framework. The efficiency and accuracy of the method are tested for excitation energies and correlation energies. It is demonstrated that the errors introduced by the local approximations are very small. They can be well controlled by few parameters for the distant pair approximation, initial PAO domains, and the PNO domains.

  13. Local Field Distribution Function and High Order Field Moments for metal-dielectric composites.

    NASA Astrophysics Data System (ADS)

    Genov, Dentcho A.; Sarychev, Andrey K.; Shalaev, Vladimir M.

    2001-11-01

    In a span of two decades the physics of nonlinear optics saw vast improvement in our understanding of optical properties for various inhomogeneous mediums. One such medium is the metal-dielectric composite, where the metal inclusions have a surface coverage fraction of p, while the rest (1-p) is assumed to represent the dielectric host. The computations carried out by using different theoretical models and the experimental data show existence of giant local electric and magnetic field fluctuations. In this presentation we will introduce a new developed 2D model that determines exactly the Local Field Distribution Function (LFDF) and all other relevant parameters of the film. The LFDF for small filling factors will be shown to transform from lognormal distribution into a single-dipole distribution function. We also will confirm the predictions of the scaling theory for the high field moments, which have a power law dependence on the loss factor.

  14. Bringing order through disorder: localization of errors in topological quantum memories.

    PubMed

    Wootton, James R; Pachos, Jiannis K

    2011-07-15

    Anderson localization emerges in quantum systems when randomized parameters cause the exponential suppression of motion. Here we consider this phenomenon in topological models and establish its usefulness for protecting topologically encoded quantum information. For concreteness we employ the toric code. It is known that in the absence of a magnetic field this can tolerate a finite initial density of anyonic errors, but in the presence of a field anyonic quantum walks are induced and the tolerable density becomes zero. However, if the disorder inherent in the code is taken into account, we demonstrate that the induced localization allows the topological quantum memory to regain a finite critical anyon density and the memory to remain stable for arbitrarily long times. We anticipate that disorder inherent in any physical realization of topological systems will help to strengthen the fault tolerance of quantum memories.

  15. Josephson scanning tunneling microscopy -- a local and direct probe of the superconducting order parameter

    SciTech Connect

    Kimura, Hikari; Dynes, Robert; Barber Jr., Richard. P.; Ono, S.; Ando, Y.

    2009-09-01

    Direct measurements of the superconducting superfluid on the surface of vacuum-cleaved Bi2Sr2CaCu2O8+delta (BSCCO) samples are reported. These measurements are accomplished via Josephson tunneling into the sample using a novel scanning tunneling microscope (STM) equipped with a superconducting tip. The spatial resolution of the STM of lateral distances less than the superconducting coherence length allows it to reveal local inhomogeneities in the pair wavefunction of the BSCCO. Instrument performance is demonstrated first with Josephson measurements of Pb films followed by the layered superconductor NbSe2. The relevant measurement parameter, the Josephson ICRN product, is discussed within the context of both BCS superconductors and the high transition temperature superconductors. The local relationship between the ICRN product and the quasiparticle density of states (DOS) gap are presented within the context of phase diagrams for BSCCO. Excessive current densities can be produced with these measurements and have been found to alter the local DOS in the BSCCO. Systematic studies of this effect were performed to determine the practical measurement limits for these experiments. Alternative methods for preparation of the BSCCO surface are also discussed.

  16. Size dependence of second-order hyperpolarizability of finite periodic chains under Su-Schrieffer-Heeger model

    NASA Astrophysics Data System (ADS)

    Jiang, S. D.; Xu, M. Z.

    2006-11-01

    The second hyperpolarizability γN( - 3ωω,ω,ω) of N double-bond finite chain of trans-polyacetylene is analyzed using the Su-Schrieffer-Heeger model to explain qualitative features of the size dependence behavior of γN. Our study shows that γN/N is nonmonotonic with N and that the nonmonotonicity is caused by the dominant contribution of the intraband transition to γN in polyenes. Several important physical effects are discussed to reduce quantitative discrepancies between experimental and our results.

  17. The human myosin light chain kinase (MLCK) from hippocampus: Cloning, sequencing, expression, and localization to 3qcen-q21

    SciTech Connect

    Potier, M.C.; Rossier, J.; Turnell, W.G.; Pekarsky, Y.; Gardiner, K.

    1995-10-10

    Myosin light chain kinase (MLCK), a key enzyme in muscle contraction, has been shown by immunohistology to be present in neurons and glia. We describe here the cloning of the cDNA for human MLCK from hippocampus, encoding a protein sequence 95% similar to smooth muscle MLCKs but less than 60% similar to skeletal muscle MLCKs. The cDNA clone detected two RNA transcripts in human frontal and entorhinal cortex, in hippocampus, and in jejunum, one corresponding to MLCK and the other probably to telokin, the carboxy-terminal 154 codons of MLCK expressed as an independent protein in smooth muscle. Levels of expression were lower in brain compared to smooth muscle. We show that within the protein sequence, a motif of 28 or 24 residues is repeated five times, the second repeat ending with the putative methionine start codon. These repeats overlap with a second previously reported module of 12 residues repeated five times in the human sequence. In addition, the acidic C-terminus of all MLCKs from both brain and smooth muscle resembles the C-terminus of tubulins. The chromosomal localization of the gene for human MLCK is shown to be at 3qcen-q21, as determined by PCR and Southern blotting using two somatic cell hybrid panels. 33 refs., 8 figs.

  18. Spectral butterfly and electronic localization in rippled-graphene nanoribbons: Mapping onto effective one-dimensional chains

    NASA Astrophysics Data System (ADS)

    Roman-Taboada, Pedro; Naumis, Gerardo G.

    2015-07-01

    We report an exact map into one-dimensional effective chains of the tight-binding Hamiltonian for electrons in armchair and zigzag graphene nanoribbons with any uniaxial ripple. This mapping is used for studying the effect of uniaxial periodic ripples, taking into account the relative orientation changes between π orbitals. Such effects are important for short-wavelength ripples, while for long-wave ones, the system behaves nearly as strained graphene. The spectrum has a complex nature, akin to the Hofstadter butterfly with a rich localization behavior. Gaps at the Fermi level and dispersionless bands were observed, as well. The complex features of the spectrum arise as a consequence of the quasiperiodic or periodic nature of the effective one-dimensional system. Some features of these systems can be understood by considering weakly coupled dimers. The eigenenergies of such dimers are highly degenerate, and the net effect of the ripple can be seen as a perturbation potential that splits the energy spectrum. Several particular cases were analytically solved to understand this feature.

  19. A Time Scheduling Model of Logistics Service Supply Chain Based on the Customer Order Decoupling Point: A Perspective from the Constant Service Operation Time

    PubMed Central

    Yang, Yi; Xu, Haitao; Liu, Xiaoyan; Wang, Yijia; Liang, Zhicheng

    2014-01-01

    In mass customization logistics service, reasonable scheduling of the logistics service supply chain (LSSC), especially time scheduling, is benefit to increase its competitiveness. Therefore, the effect of a customer order decoupling point (CODP) on the time scheduling performance should be considered. To minimize the total order operation cost of the LSSC, minimize the difference between the expected and actual time of completing the service orders, and maximize the satisfaction of functional logistics service providers, this study establishes an LSSC time scheduling model based on the CODP. Matlab 7.8 software is used in the numerical analysis for a specific example. Results show that the order completion time of the LSSC can be delayed or be ahead of schedule but cannot be infinitely advanced or infinitely delayed. Obtaining the optimal comprehensive performance can be effective if the expected order completion time is appropriately delayed. The increase in supply chain comprehensive performance caused by the increase in the relationship coefficient of logistics service integrator (LSI) is limited. The relative concern degree of LSI on cost and service delivery punctuality leads to not only changes in CODP but also to those in the scheduling performance of the LSSC. PMID:24715818

  20. A time scheduling model of logistics service supply chain based on the customer order decoupling point: a perspective from the constant service operation time.

    PubMed

    Liu, Weihua; Yang, Yi; Xu, Haitao; Liu, Xiaoyan; Wang, Yijia; Liang, Zhicheng

    2014-01-01

    In mass customization logistics service, reasonable scheduling of the logistics service supply chain (LSSC), especially time scheduling, is benefit to increase its competitiveness. Therefore, the effect of a customer order decoupling point (CODP) on the time scheduling performance should be considered. To minimize the total order operation cost of the LSSC, minimize the difference between the expected and actual time of completing the service orders, and maximize the satisfaction of functional logistics service providers, this study establishes an LSSC time scheduling model based on the CODP. Matlab 7.8 software is used in the numerical analysis for a specific example. Results show that the order completion time of the LSSC can be delayed or be ahead of schedule but cannot be infinitely advanced or infinitely delayed. Obtaining the optimal comprehensive performance can be effective if the expected order completion time is appropriately delayed. The increase in supply chain comprehensive performance caused by the increase in the relationship coefficient of logistics service integrator (LSI) is limited. The relative concern degree of LSI on cost and service delivery punctuality leads to not only changes in CODP but also to those in the scheduling performance of the LSSC.

  1. Local atomic and electronic structure in LaMnO{sub 3} across the orbital ordering transition

    SciTech Connect

    Souza, Raquel A.; Souza-Neto, Narcizo M.; Ramos, Aline Y.; Tolentino, Helio C.N.; Granado, Eduardo

    2004-12-01

    The local atomic disorder and electronic structure in the environment of manganese atoms in LaMnO{sub 3} has been studied by x-ray absorption spectroscopy over a temperature range (300-870 K) covering the orbital ordering transition ({approx}710 K). The Mn-O distance splitting into short and long bonds (1.95 and 2.15 A) is kept across the transition temperature, so that the MnO{sub 6} octahedra remain locally Jahn-Teller distorted. Discontinuities in the Mn local structure are identified in the extended x-ray fine structure spectra at this temperature, associated with a reduction of the disorder in the superexchange angle and to the removal of the anisotropy in the radial disorder within the coordination shell. Subtle changes in the electronic local structure also take place at the Mn site at the transition temperature. The near-edge spectra show a small drop of the Mn 4p hole count and a small enhancement in the pre-edge structures at the transition temperature. These features are associated with an increase of the covalence of the Mn-O bonds. Our results shed light on the local electronic and structural phenomena in a model of order-disorder transition, where the cooperative distortion is overcome by the thermal disorder.

  2. Aurora B but not rho/MLCK signaling is required for localization of diphosphorylated myosin II regulatory light chain to the midzone in cytokinesis.

    PubMed

    Kondo, Tomo; Isoda, Rieko; Ookusa, Takayuki; Kamijo, Keiju; Hamao, Kozue; Hosoya, Hiroshi

    2013-01-01

    Non-muscle myosin II is stimulated by monophosphorylation of its regulatory light chain (MRLC) at Ser19 (1P-MRLC). MRLC diphosphorylation at Thr18/Ser19 (2P-MRLC) further enhances the ATPase activity of myosin II. Phosphorylated MRLCs localize to the contractile ring and regulate cytokinesis as subunits of activated myosin II. Recently, we reported that 2P-MRLC, but not 1P-MRLC, localizes to the midzone independently of myosin II heavy chain during cytokinesis in cultured mammalian cells. However, the mechanism underlying the distinct localization of 1P- and 2P-MRLC during cytokinesis is unknown. Here, we showed that depletion of the Rho signaling proteins MKLP1, MgcRacGAP, or ECT2 inhibited the localization of 1P-MRLC to the contractile ring but not the localization of 2P-MRLC to the midzone. In contrast, depleting or inhibiting a midzone-localizing kinase, Aurora B, perturbed the localization of 2P-MRLC to the midzone but not the localization of 1P-MRLC to the contractile ring. We did not observe any change in the localization of phosphorylated MRLC in myosin light-chain kinase (MLCK)-inhibited cells. Furrow regression was observed in Aurora B- and 2P-MRLC-inhibited cells but not in 1P-MRLC-perturbed dividing cells. Furthermore, Aurora B bound to 2P-MRLC in vitro and in vivo. These results suggest that Aurora B, but not Rho/MLCK signaling, is essential for the localization of 2P-MRLC to the midzone in dividing HeLa cells.

  3. Hypernetted-chain investigation of the random first-order transition of a Lennard-Jones liquid to an ideal glass

    NASA Astrophysics Data System (ADS)

    Bomont, Jean-Marc; Hansen, Jean-Pierre; Pastore, Giorgio

    2015-10-01

    The structural and thermodynamic behavior of a deeply supercooled Lennard-Jones liquid, and its random first-order transition (RFOT) to an ideal glass is investigated, using a system of two weakly coupled replicas and the hypernetted chain integral equation for the pair structure of this symmetric binary system. A systematic search in the density-temperature plane points to the existence of two glass branches below a density-dependent threshold temperature. The branch of lower free energy exhibits a rapid growth of the structural overlap order parameter upon cooling and may be identified with the ideal glass phase conjectured by several authors for both spin and structural glasses. The RFOT, signaled by a sharp discontinuity of the order parameter, is predicted to be weakly first order from a thermodynamic viewpoint. The transition temperature Tcr increases rapidly with density and approximately obeys a scaling relation valid for a reference system of particles interacting via a purely repulsive 1 /r18 potential.

  4. Local ordering of Jahn-Teller orbitals in LiNiO2 by neutron powder diffraction

    NASA Astrophysics Data System (ADS)

    Chung, Jae-Ho; Egami, Takeshi; Shamoto, Shin-Ichi; Proffen, Thomas; Ghorayeb, Andre

    2004-03-01

    The orbital state of LiNiO2 has been controversial, since there is no signature of long-range Jahn-Teller distortion, unlike NaNiO2 that shows ferromagnetic orbital order. We have neutron pair distribution function analysis to reveal important features, such as the local J-T distortion, the sharp oxygen-oxygen distance correlations, and unusual temperature dependence. These observations can be explained by a local ordering of Ni^3+ Jahn-Teller orbitals, where three neighboring 3d_z^2-r^2/3 orbitals share an oxygen site to form a trimer. Under this arrangement, it is expected that a medium-range elastic field will induce a curvature on NiO2 layers, which frustrates long-range order and is consistent with the systematic peak broadening observed in the neutron diffraction profiles. We propose that this local ordering is the basis for the complex magnetic properties observed in this material.

  5. Study of the all orders multiplicative renormalizability of a local confining quark action in the Landau gauge

    SciTech Connect

    Capri, M.A.L. Fiorentini, D. Sorella, S.P.

    2015-05-15

    The inverse of the Faddeev–Popov operator plays a pivotal role within the Gribov–Zwanziger approach to the quantization of Euclidean Yang–Mills theories in Landau gauge. Following a recent proposal (Capri et al., 2014), we show that the inverse of the Faddeev–Popov operator can be consistently coupled to quark fields. Such a coupling gives rise to a local action while reproducing the behaviour of the quark propagator observed in lattice numerical simulations in the non-perturbative infrared region. By using the algebraic renormalization framework, we prove that the aforementioned local action is multiplicatively renormalizable to all orders.

  6. Local ordering of nanostructured Pt probed by multiple-scattering XAFS

    SciTech Connect

    Witkowska, Agnieszka; Di Cicco, Andrea; Principi, Emiliano

    2007-09-01

    We present detailed results of a multiple-scattering (MS) extended x-ray absorption fine structure (EXAFS) data analysis of crystalline and nanocrystalline platinum. Advanced MS EXAFS analysis has been applied to raw x-ray absorption data including the background, using the expansion of the absorption cross section in terms of local two-body and three-body configurations. Present EXAFS results on bulk Pt are found to be in agreement with previous structural and vibrational data, and has been used as a reference for reliable structural refinement of nanosized systems. EXAFS structural refinement of Pt nanoparticles has been performed in combination with electron microscopy and x-ray diffraction, showing the importance of considering the actual size distribution and morphology of the samples. Present samples were unsupported and supported Pt nanocrystalline systems with size distributions showing clusters of quasispherical shape in the 1-7 nm range. In particular, EXAFS spectra have been analyzed accounting for the reduction of the coordination number and degeneracy of three-body configurations, resulting from the measured size distribution and expected surface atom contributions. The importance of a correct account of the reduction of the number of neighbors for calculating MS contributions is emphasized in the paper. EXAFS results have been found compatible with x-ray diffraction and transmission electron microscopy investigations. We estimate that EXAFS could be used to study cluster shapes only for sizes below 2 nm using present methods and quality of the experimental data. We have also shown that the local distribution of distances and angles probed by EXAFS is broader than in bulk Pt, with first-neighbor bond length variance and asymmetry increasing upon reducing the particle size. Methods and results presented in this paper have been found to be successful for a robust structural refinement of monatomic nanocrystalline systems and represents a solid starting

  7. Local explicitly correlated second-order Møller-Plesset perturbation theory with pair natural orbitals.

    PubMed

    Tew, David P; Helmich, Benjamin; Hättig, Christof

    2011-08-21

    We explore using a pair natural orbital analysis of approximate first-order pair functions as means to truncate the space of both virtual and complementary auxiliary orbitals in the context of explicitly correlated F12 methods using localised occupied orbitals. We demonstrate that this offers an attractive procedure and that only 10-40 virtual orbitals per significant pair are required to obtain second-order valence correlation energies to within 1-2% of the basis set limit. Moreover, for this level of virtual truncation, only 10-40 complementary auxiliary orbitals per pair are required for an accurate resolution of the identity in the computation of the three- and four-electron integrals that arise in explicitly correlated methods.

  8. TiO2 nanotube arrays for photocatalysis: Effects of crystallinity, local order, and electronic structure

    DOE PAGES

    Liu, Jing; Hosseinpour, Pegah M.; Luo, Si; ...

    2014-11-19

    To furnish insight into correlations of electronic and local structure and photoactivity, arrays of short and long TiO₂ nanotubes were synthesized by electrochemical anodization of Ti foil, followed by thermal treatment in O₂ (oxidizing), Ar (inert), and H₂ (reducing) environments. The physical and electronic structures of these nanotubes were probed with x-ray diffraction, scanning electron microscopy, and synchrotron-based x-ray absorption spectroscopy, and correlated with their photocatalytic properties. The photocatalytic activity of the nanotubes was evaluated by monitoring the degradation of methyl orange under UV-VIS light irradiation. Results show that upon annealing at 350 °C all as-anodized amorphous TiO₂ nanotube samplesmore » partially transform to the anatase structure, with variations in the degree of crystallinity and in the concentration of local defects near the nanotubes' surface (~5 nm) depending on the annealing conditions. Degradation of methyl orange was not detectable for the as-anodized TiO₂ nanotubes regardless of their length. The annealed long nanotubes demonstrated detectable catalytic activity, which was more significant with the H₂-annealed nanotubes than with the Ar- and O₂-annealed nanotube samples. This enhanced photocatalytic response of the H₂-annealed long nanotubes relative to the other samples is positively correlated with the presence of a larger concentration of lattice defects (such as Ti3+ and anticipated oxygen vacancies) and a slightly lower degree of crystallinity near the nanotube surface. These physical and electronic structural attributes impact the efficacy of visible light absorption; moreover, the increased concentration of surface defects is postulated to promote the generation of hydroxyl radicals and thus accelerate the photodegradation of the methyl orange. The information obtained from this study provides unique insight into the role of the near-surface electronic and defect structure

  9. Effect of Sterol Structure on Chain Ordering of an Unsaturated Phospholipid: A 2H-NMR Study of POPC/Sterol Membranes

    NASA Astrophysics Data System (ADS)

    Shaghaghi, Mehran; Thewalt, Jenifer; Zuckermann, Martin

    2012-10-01

    The physical properties of biological membranes are considerably altered by the presence of sterols. In particular, sterols help to maintain the integrity of the cell by adjusting the fluidity of the plasma membrane. Cholesterol is in addition an important component of lipid rafts which are hypothesized to compartmentalize the cell membrane surface thereby making it possible for certain proteins to function. Using 2H-NMR spectroscopy, we studied the effect of a series of different sterols on the chain ordering of POPC, an unsaturated phospholipid present in eukaryotic cell membranes. We were able to assigned specific roles to the structural differences between the sterols by comparing the manner in which they affect the average lipid chain conformation of POPC.

  10. The local and long-range structural order of the spin-glass pyrochlore, Tb2Mo2O7

    SciTech Connect

    Ehlers, Georg; Jiang, Yu; Booth, Corwin H; Greedan, John E; Gardner, Jason; Huq, Ashfia

    2011-01-01

    To understand the origin of the spin-glass state in molybdate pyrochlores, the structure of Tb2Mo2O7 is investigated using two techniques: the long-range lattice structure was measured using neutron powder diffraction (NPD), and the local structure information was obtained from extended x-ray absorption fine structure (EXAFS) measurements. While the long-range structure appears well ordered, apart from some enhanced mean-squared site displacements, the local structure measurements indicate nearest-neighbor disorder exists, similar to that found in the related spinglass pyrochlore, Y2Mo2O7. Although the freezing temperature in Tb2Mo2O7, 25 K, is slightly higher than in Y2Mo2O7, 22 K, the degree of local bond disorder is actually less in Tb2Mo2O7. This apparaent contradiction is considered in light of the interactions involved in the freezing process.

  11. Inertial effect on frequency synchronization for the second-order Kuramoto model with local coupling

    NASA Astrophysics Data System (ADS)

    Wang, Rui; Qin, Wen-Xin

    2017-04-01

    In this paper, we study the influence of the inertial effect on frequency synchronization in an ensemble of Kuramoto oscillators with finite inertia and symmetric and connected interactions. We present sufficient conditions in terms of coupling strength, algebraic connectivity, natural frequencies, and the inertial term to guarantee the occurrence of frequency synchronization. We also make a comparison with the existing conditions proposed for the first-order Kuramoto model and conclude that the inertial effect, if appropriately small, has little influence on frequency synchronization as long as the initial phase configurations are distributed in a half circle.

  12. ARN Supply Chain Management System for OCIE

    DTIC Science & Technology

    2006-12-30

    APPAREL RESEARCH NETWORK (ARN) PROGRAM Final Technical Report Contract Number SP0103-02-D-0018/ Delivery Order 0003 ARN Supply Chain Management...3. REPORT TYPE AND DATES COVERED Technical Report – 27 February 2003 to 30 June 2006 4. TITLE AND SUBTITLE ARN Supply Chain Management System for...Module (IRM), Clothing Initial Issue Point (CIIP); Supply Chain Management; Virtual Item Manager/Wholesale Local; Quality Logistics Management

  13. Learn locally, think globally. Exemplar variability supports higher-order generalization and word learning.

    PubMed

    Perry, Lynn K; Samuelson, Larissa K; Malloy, Lisa M; Schiffer, Ryan N

    2010-12-01

    Research suggests that variability of exemplars supports successful object categorization; however, the scope of variability's support at the level of higher-order generalization remains unexplored. Using a longitudinal study, we examined the role of exemplar variability in first- and second-order generalization in the context of nominal-category learning at an early age. Sixteen 18-month-old children were taught 12 categories. Half of the children were taught with sets of highly similar exemplars; the other half were taught with sets of dissimilar, variable exemplars. Participants' learning and generalization of trained labels and their development of more general word-learning biases were tested. All children were found to have learned labels for trained exemplars, but children trained with variable exemplars generalized to novel exemplars of these categories, developed a discriminating word-learning bias generalizing labels of novel solid objects by shape and labels of nonsolid objects by material, and accelerated in vocabulary acquisition. These findings demonstrate that object variability leads to better abstraction of individual and global category organization, which increases learning outside the laboratory.

  14. Polar Versus Non-polar Local Ordering at Mobile Sites in Proteins: Slowly Relaxing Local Structure Analysis of (15)N Relaxation in the Third Immunoglobulin-Binding Domain of Streptococcal Protein G.

    PubMed

    Tchaicheeyan, Oren; Meirovitch, Eva

    2016-01-28

    We developed recently the slowly relaxing local structure (SRLS) approach for studying restricted motions in proteins by NMR. The spatial restrictions have been described by potentials comprising the traditional L = 2, K = 0, 2 spherical harmonics. However, the latter are associated with non-polar ordering whereas protein-anchored probes experience polar ordering, described by odd-L spherical harmonics. Here we extend the SRLS potential to include the L = 1, K = 0, 1 spherical harmonics and analyze (15)N-(1)H relaxation from the third immunoglobulin-binding domain of streptococcal protein G (GB3) with the polar L = 1 potential (coefficients c0(1) and c1(1)) or the non-polar L = 2 potential (coefficients c0(2) and c2(2)). Strong potentials, with ⟨c0(1)⟩ ∼ 60 for L = 1 and ⟨c0(2)⟩ ∼ 20 for L = 2 (in units of kBT), are detected. In the α-helix of GB3 the coefficients of the rhombic terms are c1(1) ∼ c2(2) ∼ 0; in the preceding (following) chain segment they are ⟨c1(1)⟩ ∼ 6 for L = 1 and ⟨c2(2)⟩ ∼ 14 for L = 2 (⟨c1(1)⟩ ∼ 3 for L = 1 and ⟨c2(2)⟩ ∼ 7 for L = 2). The local diffusion rate, D2, lies in the 5 × 10(9)-1 × 10(11) s(-1) range; it is generally larger for L = 1. The main ordering axis deviates moderately from the N-H bond. Corresponding L = 1 and L = 2 potentials and probability density functions are illustrated for residues A26 of the α-helix, Y3 of the β1-strand, and L12 of the β1/β2 loop; they differ considerably. Polar/orientational ordering is shown to be associated with GB3 binding to its cognate Fab fragment. The polarity of the local ordering is clearly an important factor.

  15. Asymmetric tetranuclear nickel chains with unidirectionally ordered 2-(α-(5-phenyl)pyridylamino)-1,8-naphthyridine ligands.

    PubMed

    Tsou, Lien-Hung; Sigrist, Marc; Chiang, Ming-Hsi; Horng, Er-Chien; Chen, Chun-Hsien; Huang, Shou-Ling; Lee, Gene-Hsiang; Peng, Shie-Ming

    2016-11-01

    The new ligand, 2-(α-(5-phenyl)pyridylamino)-1,8-naphthyridine (Hphpyany), was synthesised by a palladium(0)-catalysed reaction of 2-chloro-1,8-naphthyridine with 2-amino-5-phenylpyridine in the presence of potassium tert-butoxide. Linear tetranickel metal complexes, [Ni4(phpyany)4Cl2](CF3SO3) 1, [Ni4(phpyany)4Cl2](BF4)22, [Ni4(phpyany)4(NCS)2](ClO4) 3 and [Ni4(phpyany)4(NCS)2](CF3SO3)24 were prepared and crystallographically characterised. Complexes 1-4 demonstrate that, for the first time, four asymmetric ligands align unidirectionally and thus configure (4,0)-form tetranickel strings, specifically, with the phenyl groups of the four phpyany(-) pointing to one side of the Ni4 chain and naphthyridyl to the other. The remarkably short Ni-Ni distances (ca. 2.33 Å) for 1 and 3 indicate partial metal-metal bonding, which can be viewed as both complexes containing one mixed-valence Ni2(3+) unit. The measurements of the magnetic susceptibility reveal that Ni4(7+) complexes 1 and 3 exhibit antiferromagnetic interactions (J = -42 cm(-1) for 1 and -46 cm(-1) for 3) between the terminal Ni(2+) ion and the Ni2(3+) unit, while Ni4(8+) complexes 2 and 4 exhibit antiferromagnetic interactions (J = -33 cm(-1) for 2 and -35 cm(-1) for 4) between the two terminal Ni(2+) ions. The results of the cyclic voltammetry indicate the presence of two reversible redox couples at E1/2((1)) = 0.12 V, E1/2((2)) = -0.65 V for 1, and at E1/2((1)) = 0.12 V, E1/2((2)) = -0.72 V for 3. The products of the first oxidation for 1 and 3 are the oxidised species 2 and 4, respectively. The values of single-molecule resistance (15.4 (±3.46) MΩ for 3 and 16.2 (±5.04) MΩ for 4) were determined by STM-based break-junction methods. The results represent the first conductance measurements of linear tetranickel chains.

  16. Local dynamics in high-order-harmonic generation using Bohmian trajectories

    NASA Astrophysics Data System (ADS)

    Wu, J.; Augstein, B. B.; Figueira de Morisson Faria, C.

    2013-08-01

    We investigate high-order-harmonic generation from a Bohmian-mechanical perspective and find that the innermost part of the core, represented by a single Bohmian trajectory, leads to the main contributions to the high-harmonic spectra. Using time-frequency analysis, we associate this central Bohmian trajectory to an ensemble of unbound classical trajectories leaving and returning to the core, in agreement with the three-step model. In the Bohmian scenario, this physical picture builds up nonlocally near the core via the quantum mechanical phase of the wave function. This implies that the flow of the wave function far from the core alters the central Bohmian trajectory. We also show how this phase degrades in time for the peripheral Bohmian trajectories as they leave the core region.

  17. A liver cirrhosis classification on B-mode ultrasound images by the use of higher order local autocorrelation features

    NASA Astrophysics Data System (ADS)

    Sasaki, Kenya; Mitani, Yoshihiro; Fujita, Yusuke; Hamamoto, Yoshihiko; Sakaida, Isao

    2017-02-01

    In this paper, in order to classify liver cirrhosis on regions of interest (ROIs) images from B-mode ultrasound images, we have proposed to use the higher order local autocorrelation (HLAC) features. In a previous study, we tried to classify liver cirrhosis by using a Gabor filter based approach. However, the classification performance of the Gabor feature was poor from our preliminary experimental results. In order accurately to classify liver cirrhosis, we examined to use the HLAC features for liver cirrhosis classification. The experimental results show the effectiveness of HLAC features compared with the Gabor feature. Furthermore, by using a binary image made by an adaptive thresholding method, the classification performance of HLAC features has improved.

  18. Local Order in the Unfolded State: Conformational Biases and Nearest Neighbor Interactions

    PubMed Central

    Toal, Siobhan; Schweitzer-Stenner, Reinhard

    2014-01-01

    The discovery of Intrinsically Disordered Proteins, which contain significant levels of disorder yet perform complex biologically functions, as well as unwanted aggregation, has motivated numerous experimental and theoretical studies aimed at describing residue-level conformational ensembles. Multiple lines of evidence gathered over the last 15 years strongly suggest that amino acids residues display unique and restricted conformational preferences in the unfolded state of peptides and proteins, contrary to one of the basic assumptions of the canonical random coil model. To fully understand residue level order/disorder, however, one has to gain a quantitative, experimentally based picture of conformational distributions and to determine the physical basis underlying residue-level conformational biases. Here, we review the experimental, computational and bioinformatic evidence for conformational preferences of amino acid residues in (mostly short) peptides that can be utilized as suitable model systems for unfolded states of peptides and proteins. In this context particular attention is paid to the alleged high polyproline II preference of alanine. We discuss how these conformational propensities may be modulated by peptide solvent interactions and so called nearest-neighbor interactions. The relevance of conformational propensities for the protein folding problem and the understanding of IDPs is briefly discussed. PMID:25062017

  19. Local structure order in Pd78Cu6Si16 liquid

    DOE PAGES

    Yue, G. Q.; Zhang, Y.; Sun, Y.; ...

    2015-02-05

    The short-range order (SRO) in Pd78Cu6Si16 liquid was studied by high energy x-ray diffraction and ab initio molecular dynamics (MD) simulations. The calculated pair correlation functions at different temperatures agree well with the experimental results. The partial pair correlation functions from ab intio MD simulations indicate that Si atoms prefer to be uniformly distributed while Cu atoms tend to aggregate. By performing structure analysis using Honeycutt-Andersen index, Voronoi tessellation, and atomic cluster alignment method, we show that the icosahedron and face-centered cubic SRO increase upon cooling. The dominant SRO is the Pd-centered Pd9Si2 motif, namely the structure of which motifmore » is similar to the structure of Pd-centered clusters in the Pd9Si2 crystal. The study further confirms the existence of trigonal prism capped with three half-octahedra that is reported as a structural unit in Pd-based amorphous alloys. The majority of Cu-centered clusters are icosahedra, suggesting that the presence of Cu is benefit to promote the glass forming ability.« less

  20. Local oscillator chain for 1.55 to 1.75 THz with 100-(mu)W peak power

    NASA Technical Reports Server (NTRS)

    Maestrini, Alain; Ward, John S.; Javadi, Hamid; Tripon-Canseliet, Charlotte; Gill, John; Chattopadhyay, Goutam; Schlecht, Erich; Mehdi, Imran

    2005-01-01

    We report on the design and performance of a fix-tuned x2x 3x 3 frequency multiplier chain that covers 1.55-1.75 THz. The chain is nominally pumped with 100 mW at W-band. At 120 K the measured output power is larger than 4 (mu)W across the band with a peak power of 100 (mu) W at 1.665 THz. A similar chain operated at room temperature produced a peak power of 21 (mu)W. These power levels now make it possible to deploy multipixel heterodyne imaging arrays in this frequency range.

  1. Effect of solution concentration on the structured order and optical properties of short-chain polyene biomolecules

    NASA Astrophysics Data System (ADS)

    Ouyang, Shunli; Sun, Chenglin; Zhou, Mi; Li, Dongfei; Wang, Weiwei; Qu, Guannan; Li, Zuowei; Gao, Shuqin; Yang, Jiange

    2010-09-01

    We have measured the Raman spectra and UV-Vis absorption spectra of linear polyene biomolecules (β-carotene and lycopene) in CS2 at low concentrations (10-6-10-10 mol/L). With decreasing concentration, all the carbon-carbon vibrations form a coherent mode in ordered β-carotene and lycopene due to extended π-conjugation that gives strong electron-phonon coupling, which leads to an anomalous experimental phenomenon. We observed an extremely high Raman scattering cross section( RSCS) and the Raman activities in β-carotene and lycopene are characterized by intensive overtones and combinations. Further, the UV-Vis absorption bands become narrower.

  2. Crystalline ordered states and local surface potential variations of photovoltaic Cu(In,Ga) Se 2 thin-films

    NASA Astrophysics Data System (ADS)

    Jeong, A. R.; Shin, R. H.; Jo, William

    2011-03-01

    Structural and electrical properties of CuInSe 2 (CIS), Cu(In,Ga) Se 2 (CIGS) and CuGaSe 2 (CGS) grown by co-evaporation were studied. Intriguing morphology and grain growth behaviors were found in the surface of the films. X-ray diffraction of the films exhibited phase formation of the stoichiometric chalcopyrite while Cu 2 Se and CuSe 2 were observed. Using Raman scattering spectroscopy, shift of A1 mode was observed from 177 cm-1 for CIS to 189 cm-1 for CGS as Ga content increased. It is very interesting that two different crystalline ordered states with chalcopyrite (CH) and CuAu structure (CA) were found. Effects of the grain boundaries on local electrical properties of the films with different chemical contents were examined. Local current mapping and surface potential distribution were obtained in the film by conductive atomic force microscopy and Kelvin probe microscopy. Minority carrier transport behaviors and local variations of potential values on and near the grain boundaries were characterized. These results suggested that a local built-in potential is possibly formed on positively charged grain boundaries. Support from the General R/D Program of DGIST, funded by MEST of the Republic of Korea.

  3. Analysis of local bond-orientational order for liquid gallium at ambient pressure: Two types of cluster structures

    NASA Astrophysics Data System (ADS)

    Chen, Lin-Yuan; Tang, Ping-Han; Wu, Ten-Ming

    2016-07-01

    In terms of the local bond-orientational order (LBOO) parameters, a cluster approach to analyze local structures of simple liquids was developed. In this approach, a cluster is defined as a combination of neighboring seeds having at least nb local-orientational bonds and their nearest neighbors, and a cluster ensemble is a collection of clusters with a specified nb and number of seeds ns. This cluster analysis was applied to investigate the microscopic structures of liquid Ga at ambient pressure (AP). The liquid structures studied were generated through ab initio molecular dynamics simulations. By scrutinizing the static structure factors (SSFs) of cluster ensembles with different combinations of nb and ns, we found that liquid Ga at AP contained two types of cluster structures, one characterized by sixfold orientational symmetry and the other showing fourfold orientational symmetry. The SSFs of cluster structures with sixfold orientational symmetry were akin to the SSF of a hard-sphere fluid. On the contrary, the SSFs of cluster structures showing fourfold orientational symmetry behaved similarly as the anomalous SSF of liquid Ga at AP, which is well known for exhibiting a high-q shoulder. The local structures of a highly LBOO cluster whose SSF displayed a high-q shoulder were found to be more similar to the structure of β-Ga than those of other solid phases of Ga. More generally, the cluster structures showing fourfold orientational symmetry have an inclination to resemble more to β-Ga.

  4. Analysis of local bond-orientational order for liquid gallium at ambient pressure: Two types of cluster structures.

    PubMed

    Chen, Lin-Yuan; Tang, Ping-Han; Wu, Ten-Ming

    2016-07-14

    In terms of the local bond-orientational order (LBOO) parameters, a cluster approach to analyze local structures of simple liquids was developed. In this approach, a cluster is defined as a combination of neighboring seeds having at least nb local-orientational bonds and their nearest neighbors, and a cluster ensemble is a collection of clusters with a specified nb and number of seeds ns. This cluster analysis was applied to investigate the microscopic structures of liquid Ga at ambient pressure (AP). The liquid structures studied were generated through ab initio molecular dynamics simulations. By scrutinizing the static structure factors (SSFs) of cluster ensembles with different combinations of nb and ns, we found that liquid Ga at AP contained two types of cluster structures, one characterized by sixfold orientational symmetry and the other showing fourfold orientational symmetry. The SSFs of cluster structures with sixfold orientational symmetry were akin to the SSF of a hard-sphere fluid. On the contrary, the SSFs of cluster structures showing fourfold orientational symmetry behaved similarly as the anomalous SSF of liquid Ga at AP, which is well known for exhibiting a high-q shoulder. The local structures of a highly LBOO cluster whose SSF displayed a high-q shoulder were found to be more similar to the structure of β-Ga than those of other solid phases of Ga. More generally, the cluster structures showing fourfold orientational symmetry have an inclination to resemble more to β-Ga.

  5. General second-order covariance of Gaussian maximum likelihood estimates applied to passive source localization in fluctuating waveguides.

    PubMed

    Bertsatos, Ioannis; Zanolin, Michele; Ratilal, Purnima; Chen, Tianrun; Makris, Nicholas C

    2010-11-01

    A method is provided for determining necessary conditions on sample size or signal to noise ratio (SNR) to obtain accurate parameter estimates from remote sensing measurements in fluctuating environments. These conditions are derived by expanding the bias and covariance of maximum likelihood estimates (MLEs) in inverse orders of sample size or SNR, where the first-order covariance term is the Cramer-Rao lower bound (CRLB). Necessary sample sizes or SNRs are determined by requiring that (i) the first-order bias and the second-order covariance are much smaller than the true parameter value and the CRLB, respectively, and (ii) the CRLB falls within desired error thresholds. An analytical expression is provided for the second-order covariance of MLEs obtained from general complex Gaussian data vectors, which can be used in many practical problems since (i) data distributions can often be assumed to be Gaussian by virtue of the central limit theorem, and (ii) it allows for both the mean and variance of the measurement to be functions of the estimation parameters. Here, conditions are derived to obtain accurate source localization estimates in a fluctuating ocean waveguide containing random internal waves, and the consequences of the loss of coherence on their accuracy are quantified.

  6. Nash and integrated solutions in a just-in-time seller-buyer supply chain with buyer's ordering cost reductions

    NASA Astrophysics Data System (ADS)

    Lou, Kuo-Ren; Wang, Lu

    2016-05-01

    The seller frequently offers the buyer trade credit to settle the purchase amount. From the seller's prospective, granting trade credit increases not only the opportunity cost (i.e., the interest loss on the buyer's purchase amount during the credit period) but also the default risk (i.e., the rate that the buyer will be unable to pay off his/her debt obligations). On the other hand, granting trade credit increases sales volume and revenue. Consequently, trade credit is an important strategy to increase seller's profitability. In this paper, we assume that the seller uses trade credit and number of shipments in a production run as decision variables to maximise his/her profit, while the buyer determines his/her replenishment cycle time and capital investment as decision variables to reduce his/her ordering cost and achieve his/her maximum profit. We then derive non-cooperative Nash solution and cooperative integrated solution in a just-in-time inventory system, in which granting trade credit increases not only the demand but also the opportunity cost and default risk, and the relationship between the capital investment and the ordering cost reduction is logarithmic. Then, we use a software to solve and compare these two distinct solutions. Finally, we use sensitivity analysis to obtain some managerial insights.

  7. Emergence of Long-Range Order in BaTiO3 from Local Symmetry-Breaking Distortions

    NASA Astrophysics Data System (ADS)

    Senn, M. S.; Keen, D. A.; Lucas, T. C. A.; Hriljac, J. A.; Goodwin, A. L.

    2016-05-01

    By using a symmetry motivated basis to evaluate local distortions against pair distribution function data, we show without prior bias, that the off-center Ti displacements in the archetypal ferroelectric BaTiO3 are zone centered and rhombohedral-like across its known ferroelectric and paraelectric phases. We construct a simple Monte Carlo model that captures our main experimental findings and demonstrate how the rich crystallographic phase diagram of BaTiO3 emerges from correlations of local symmetry-breaking distortions alone. Our results strongly support the order-disorder picture for these phase transitions, but can also be reconciled with the soft-mode theory of BaTiO3 that is supported by some spectroscopic techniques.

  8. Simulation of near-field plasmonic interactions with a local approximation order discontinuous Galerkin time-domain method

    NASA Astrophysics Data System (ADS)

    Viquerat, Jonathan; Lanteri, Stéphane

    2016-01-01

    During the last ten years, the discontinuous Galerkin time-domain (DGTD) method has progressively emerged as a viable alternative to well established finite-difference time-domain (FDTD) and finite-element time-domain (FETD) methods for the numerical simulation of electromagnetic wave propagation problems in the time-domain. The method is now actively studied in various application contexts including those requiring to model light/matter interactions on the nanoscale. Several recent works have demonstrated the viability of the DGDT method for nanophotonics. In this paper we further demonstrate the capabilities of the method for the simulation of near-field plasmonic interactions by considering more particularly the possibility of combining the use of a locally refined conforming tetrahedral mesh with a local adaptation of the approximation order.

  9. Unusual magnetic excitations in the weakly ordered spin- 12 chain antiferromagnet Sr2CuO3: Possible evidence for Goldstone magnon coupled with the amplitude mode

    DOE PAGES

    Sergeicheva, E. G.; Sosin, S. S.; Prozorova, L. A.; ...

    2017-01-18

    We report on an electron spin resonance (ESR) study of a nearly one-dimensional (1D) spin-1/2 chain antiferromagnet, Sr2CuO3, with extremely weak magnetic ordering. The ESR spectra at T > TN, in the disordered Luttinger-spin-liquid phase, reveal nearly ideal Heisenberg-chain behavior with only a very small, field-independent linewidth, ~1/T. In the ordered state, below TN, we identify field-dependent antiferromagnetic resonance modes, which are well described by pseudo-Goldstone magnons in the model of a collinear biaxial antiferromagnet. Additionally, we observe a major resonant mode with unusual and strongly anisotropic properties, which is not anticipated by the conventional theory of Goldstone spin waves.more » Lastly, we propose that this unexpected magnetic excitation can be attributed to a field-independent magnon mode renormalized due to its interaction with the high-energy amplitude (Higgs) mode in the regime of weak spontaneous symmetry breaking.« less

  10. Developing sustainable food supply chains.

    PubMed

    Smith, B Gail

    2008-02-27

    This paper reviews the opportunities available for food businesses to encourage consumers to eat healthier and more nutritious diets, to invest in more sustainable manufacturing and distribution systems and to develop procurement systems based on more sustainable forms of agriculture. The important factors in developing more sustainable supply chains are identified as the type of supply chain involved and the individual business attitude to extending responsibility for product quality into social and environmental performance within their own supply chains. Interpersonal trust and working to standards are both important to build more sustainable local and many conserved food supply chains, but inadequate to transform mainstream agriculture and raw material supplies to the manufactured and commodity food markets. Cooperation among food manufacturers, retailers, NGOs, governmental and farmers' organizations is vital in order to raise standards for some supply chains and to enable farmers to adopt more sustainable agricultural practices.

  11. Element-specific quantitative determination of the local atomic order in CoPt alloy nanoparticles: Experiment and theory

    NASA Astrophysics Data System (ADS)

    Blanc, N.; Díaz-Sánchez, L. E.; Ramos, A. Y.; Tournus, F.; Tolentino, H. C. N.; De Santis, M.; Proux, O.; Tamion, A.; Tuaillon-Combes, J.; Bardotti, L.; Boisron, O.; Pastor, G. M.; Dupuis, V.

    2013-04-01

    An annealing-driven transition from a chemically disordered A1-like structure to a chemically ordered L10-like phase has been revealed for size-selected CoPt clusters with diameters from 2 to 4 nm, from experiment to theory confrontation. For chemically ordered particles, atypical lattice-parameter ratios c/a are inferred. This ratio is found to be remarkably different depending on the approach used (c/a>1 from x-ray absorption at the Co K edge and c/a≃0.94 from the Pt dominated x-ray diffraction). A first-principles theoretical study accurately explains this astonishing feature and provides a detailed understanding of the element-specific local relaxations, which are crucial in these nanoalloys.

  12. Local order parameters for use in driving homogeneous ice nucleation with all-atom models of water.

    PubMed

    Reinhardt, Aleks; Doye, Jonathan P K; Noya, Eva G; Vega, Carlos

    2012-11-21

    We present a local order parameter based on the standard Steinhardt-Ten Wolde approach that is capable both of tracking and of driving homogeneous ice nucleation in simulations of all-atom models of water. We demonstrate that it is capable of forcing the growth of ice nuclei in supercooled liquid water simulated using the TIP4P/2005 model using over-biassed umbrella sampling Monte Carlo simulations. However, even with such an order parameter, the dynamics of ice growth in deeply supercooled liquid water in all-atom models of water are shown to be very slow, and so the computation of free energy landscapes and nucleation rates remains extremely challenging.

  13. Analytical energy gradient based on spin-free infinite-order Douglas-Kroll-Hess method with local unitary transformation.

    PubMed

    Nakajima, Yuya; Seino, Junji; Nakai, Hiromi

    2013-12-28

    In this study, the analytical energy gradient for the spin-free infinite-order Douglas-Kroll-Hess (IODKH) method at the levels of the Hartree-Fock (HF), density functional theory (DFT), and second-order Møller-Plesset perturbation theory (MP2) is developed. Furthermore, adopting the local unitary transformation (LUT) scheme for the IODKH method improves the efficiency in computation of the analytical energy gradient. Numerical assessments of the present gradient method are performed at the HF, DFT, and MP2 levels for the IODKH with and without the LUT scheme. The accuracies are examined for diatomic molecules such as hydrogen halides, halogen dimers, coinage metal (Cu, Ag, and Au) halides, and coinage metal dimers, and 20 metal complexes, including the fourth-sixth row transition metals. In addition, the efficiencies are investigated for one-, two-, and three-dimensional silver clusters. The numerical results confirm the accuracy and efficiency of the present method.

  14. Terahertz disorder-localized rotational modes and lattice vibrational modes in the orientationally-disordered and ordered phases of camphor.

    PubMed

    Nickel, Daniel V; Ruggiero, Michael T; Korter, Timothy M; Mittleman, Daniel M

    2015-03-14

    The temperature-dependent terahertz spectra of the partially-disordered and ordered phases of camphor (C10H16O) are measured using terahertz time-domain spectroscopy. In its partially-disordered phases, a low-intensity, extremely broad resonance is found and is characterized using both a phenomenological approach and an approach based on ab initio solid-state DFT simulations. These two descriptions are consistent and stem from the same molecular origin for the broad resonance: the disorder-localized rotational correlations of the camphor molecules. In its completely ordered phase(s), multiple lattice phonon modes are measured and are found to be consistent with those predicted using solid-state DFT simulations.

  15. Antiferromagnetic spin chain behavior and a transition to 3D magnetic order in Cu(D,L-alanine)2: Roles of H-bonds

    NASA Astrophysics Data System (ADS)

    Calvo, Rafael; Sartoris, Rosana P.; Calvo, Hernán L.; Chagas, Edson F.; Rapp, Raul E.

    2016-05-01

    We study the spin chain behavior, a transition to 3D magnetic order and the magnitudes of the exchange interactions for the metal-amino acid complex Cu(D,L-alanine)2•H2O, a model compound to investigate exchange couplings supported by chemical paths characteristic of biomolecules. Thermal and magnetic data were obtained as a function of temperature (T) and magnetic field (B0). The magnetic contribution to the specific heat, measured between 0.48 and 30 K, displays above 1.8 K a 1D spin-chain behavior that can be fitted with an intrachain antiferromagnetic (AFM) exchange coupling constant 2J0=(-2.12±0.08) cm-1 (defined as ℋex(i,i+1) = -2J0SiṡSi+1), between neighbor coppers at 4.49 Å along chains connected by non-covalent and H-bonds. We also observe a narrow specific heat peak at 0.89 K indicating a phase transition to a 3D magnetically ordered phase. Magnetization curves at fixed T = 2, 4 and 7 K with B0 between 0 and 9 T, and at T between 2 and 300 K with several fixed values of B0 were globally fitted by an intrachain AFM exchange coupling constant 2J0=(-2.27±0.02) cm-1 and g = 2.091±0.005. Interchain interactions J1 between coppers in neighbor chains connected through long chemical paths with total length of 9.51 Å cannot be estimated from magnetization curves. However, observation of the phase transition in the specific heat data allows estimating the range 0.1≤|2J1|≤0.4 cm-1, covering the predictions of various approximations. We analyze the magnitudes of 2J0 and 2J1 in terms of the structure of the corresponding chemical paths. The main contribution in supporting the intrachain interaction is assigned to H-bonds while the interchain interactions are supported by paths containing H-bonds and carboxylate bridges, with the role of the H-bonds being predominant. We compare the obtained intrachain coupling with studies of compounds showing similar behavior and discuss the validity of the approximations allowing to calculate the interchain

  16. Study of the atom-phonon coupling model for (SC) partition function: first order phase transition for an infinite linear chain

    NASA Astrophysics Data System (ADS)

    Nasser, Jamil A.; Chassagne, Luc; Topçu, Suat; Linares, Jorge; Alayli, Yasser

    2014-03-01

    In spin-conversion (SC) compounds containing molecules organized around an iron (II) ion the fundamental level of the ion is low spin (LS), S = 0, and its first excited one is high spin (HS), S = 2. This energy diagram is due to the ligands field interaction on 3d electrons and to the spin pairing energy. Heating the compound increases the magnetic susceptibility which corresponds to a change of populations of both levels and consequently a change of spin value of the molecules. This mechanism, called spin conversion (SC), can be accompagnied by thermal hysteresis observed by studying magnetic susceptibility or high spin fraction. In that case one considers that the (SC) takes place through a first-order phase transition due to intermolecular interactions. In the atom-phonon coupling model the molecules are considered as two-level systems, or two-level atoms, and it is assumed that the elastic force constant value of the spring which links two atoms first neighbours is depending on the electronic states of both atoms. In this study we calculate the partition function of a linear chain of N atoms (N ≤ 16) and we describe the role of phonons and that of the parameter Δ which corresponds to the distance in energy between both levels. The chain free-energy function is Fatph. We introduce for the chain a free-energy function defined by the set (FHS, FLS, Fbarr) and we show that Fatph tends towards the previous set when N → ∞. The previous set allows to describe a first order phase transition between a (LS) phase and a (HS) one. At the crossing point between the function FLS and FHS, and around this point, there is an intermediate free-energy barrier which prevents the chain to change phase which can lead to thermal hysteresis. The energy gap between the free-energy function Fatph and that defined by the set (FHS, FLS, Fbarr) is small. So we can expect that a nanoparticule takes for free-energy function that defined by the set and then displays a thermal

  17. Integrin alpha chains exhibit distinct temporal and spatial localization patterns in epithelial cells of the Drosophila ovary

    PubMed Central

    Dinkins, Michael B.; Fratto, Victoria M.; LeMosy, Ellen K.

    2009-01-01

    Integrins are heterodimeric transmembrane receptors that modulate cell adhesion, migration and signaling. Multiple integrin chains contribute to development and morphogenesis of a given tissue. Here, we analyze the expression of Drosophila integrin alpha chains in the ovarian follicular epithelium, a model for tissue morphogenesis and cell migration. We find expression throughout development of the beta chain, βPS. Alpha chains, however, exhibit both spatial and temporal expression differences. αPS1 and αPS2 integrins are detected during early and mid-oogenesis on apical, lateral, and basal membranes with the βPS chain while αPS3-family integrins (αPS3, αPS4, αPS5) are expressed in anterior cells late in oogenesis. Surprisingly, we find that αPS3-family integrins are dispensable for dorsal appendage morphogenesis but play a role in the final length of the egg, suggesting redundant functions of integrins in a simple tissue. We also demonstrate roles for αPS3βPS integrin in border cell migration and in stretch cells. PMID:19035354

  18. Integrin alpha chains exhibit distinct temporal and spatial localization patterns in epithelial cells of the Drosophila ovary.

    PubMed

    Dinkins, Michael B; Fratto, Victoria M; Lemosy, Ellen K

    2008-12-01

    Integrins are heterodimeric transmembrane receptors that modulate cell adhesion, migration, and signaling. Multiple integrin chains contribute to development and morphogenesis of a given tissue. Here, we analyze the expression of Drosophila integrin alpha chains in the ovarian follicular epithelium, a model for tissue morphogenesis and cell migration. We find expression throughout development of the beta chain, betaPS. Alpha chains, however, exhibit both spatial and temporal expression differences. alphaPS1 and alphaPS2 integrins are detected during early and mid-oogenesis on apical, lateral, and basal membranes with the betaPS chain, whereas alphaPS3-family integrins (alphaPS3, alphaPS4, alphaPS5) are expressed in anterior cells late in oogenesis. Surprisingly, we find that alphaPS3-family integrins are dispensable for dorsal appendage morphogenesis but play a role in the final length of the egg, suggesting redundant functions of integrins in a simple tissue. We also demonstrate roles for alphaPS3betaPS integrin in border cell migration and in stretch cells.

  19. Hypernetted-chain investigation of the random first-order transition of a Lennard-Jones liquid to an ideal glass.

    PubMed

    Bomont, Jean-Marc; Hansen, Jean-Pierre; Pastore, Giorgio

    2015-10-01

    The structural and thermodynamic behavior of a deeply supercooled Lennard-Jones liquid, and its random first-order transition (RFOT) to an ideal glass is investigated, using a system of two weakly coupled replicas and the hypernetted chain integral equation for the pair structure of this symmetric binary system. A systematic search in the density-temperature plane points to the existence of two glass branches below a density-dependent threshold temperature. The branch of lower free energy exhibits a rapid growth of the structural overlap order parameter upon cooling and may be identified with the ideal glass phase conjectured by several authors for both spin and structural glasses. The RFOT, signaled by a sharp discontinuity of the order parameter, is predicted to be weakly first order from a thermodynamic viewpoint. The transition temperature T(cr) increases rapidly with density and approximately obeys a scaling relation valid for a reference system of particles interacting via a purely repulsive 1/r(18) potential.

  20. Genes Involved in Cell Wall Localization and Side Chain Formation of Rhamnose-Glucose Polysaccharide in Streptococcus mutans

    PubMed Central

    Yamashita, Yoshihisa; Tsukioka, Yuichi; Tomihisa, Kiyotaka; Nakano, Yoshio; Koga, Toshihiko

    1998-01-01

    We identified in Streptococcus mutans six new genes (rgpA through rgpF), whose disruption results in a loss of serotype-specific antigenicity, specified by the glucose side chains of rhamnose-glucose polysaccharide from the cell wall. Rhamnose and glucose content of the cell wall decreased drastically in all these disruption mutants, except that in the rgpE mutant only the glucose content decreased. RgpC and RgpD are homologous to ATP-binding cassette transporter components and may be involved in polysaccharide export, whereas RgpE may be a transferase of side chain glucose. PMID:9791140

  1. Genes involved in cell wall localization and side chain formation of rhamnose-glucose polysaccharide in Streptococcus mutans.

    PubMed

    Yamashita, Y; Tsukioka, Y; Tomihisa, K; Nakano, Y; Koga, T

    1998-11-01

    We identified in Streptococcus mutans six new genes (rgpA through rgpF), whose disruption results in a loss of serotype-specific antigenicity, specified by the glucose side chains of rhamnose-glucose polysaccharide from the cell wall. Rhamnose and glucose content of the cell wall decreased drastically in all these disruption mutants, except that in the rgpE mutant only the glucose content decreased. RgpC and RgpD are homologous to ATP-binding cassette transporter components and may be involved in polysaccharide export, whereas RgpE may be a transferase of side chain glucose.

  2. The membrane interaction of amphiphilic model peptides affects phosphatidylserine headgroup and acyl chain order and dynamics. Application of the phospholipid headgroup electrometer concept to phosphatidylserine

    SciTech Connect

    de Kroon, A.I.P.M.; Killian, J.A.; de Gier, J.; de Kruijff, B. )

    1991-01-29

    Deuterium nuclear magnetic resonance ({sup 2}H NMR) was used to study the interaction of amphiphilic model peptides with model membranes consisting of 1,2-dioleoyl-sn-glycero-3-phospho-L-serine deuterated either at the {beta}-position of the serine moiety ((2-{sup 2}H)DOPS) or at the 11-position of the acyl chains ((11,11-{sup 2}H{sub 2})DOPS). The peptides are derived from the sequences H-Ala-Met-Leu-Trp-Ala-OH and H-Arg-Met-Leu-Trp-Ala-OH and contain a positive charge of +1 or +2 at the amino terminus or one positive charge at each end of the molecule. Upon titration of dispersions of DOPS with the peptides, the divalent peptides show a similar extent of binding to the DOPS bilyers, which is larger than that of the single charged peptide. Under these conditions the values of the quadrupolar splitting of both (2-{sup 2}H)DOPS and (11,11-{sup 2}H{sub 2})DOPS are decreased, indicating that the peptides reduce the order of both the DOPS headgroup and the acyl chains. The extent of the decrease depends on the amount of peptide bound and on the position of the charged moieties in the peptide molecule. Titrations of DOPS with poly(L-lysine){sub 100}, which were included for reasons of comparison, reveal increased {Delta}v{sub q} values. When the peptide-lipid titrations are carried out without applying a freeze-thaw procedure to achieve full equilibration, two-component {sup 2}H NMR spectra occur. The apparently limited accessibility of the lipid to the peptides under these circumstances is discussed in relation to the ability of the peptides to exhibit transbilayer movement. {sup 2}H spin-lattice relaxation time T1 measurements demonstrate a decrease of the rates of motion of both headgroup and acyl chains of DOPS in the presence of the peptides.

  3. Antiferromagnetic ordering in spin-chain multiferroic Gd{sub 2}BaNiO{sub 5} studied by electronic spin resonance

    SciTech Connect

    Guo, Y. M.; Ruan, M. Y.; Cheng, J. J.; Sun, Y. C.; Ouyang, Z. W. Xia, Z. C.; Rao, G. H.

    2015-06-14

    High-field electron spin resonance (ESR) has been employed to study the antiferromagnetic (AFM) ordering state (T < T{sub N} = 55 K) of spin-chain multiferroic Gd{sub 2}BaNiO{sub 5}. The spin reorientation at T{sub SR} = 24 K is well characterized by the temperature-dependent ESR spectra. The magnetization data evidence a field-induced spin-flop transition at 2 K. The frequency-field relationship of the ESR data can be explained by conventional AFM resonance theory with uniaxial anisotropy, in good agreement with magnetization data. Related discussion on zero-field spin gap is presented.

  4. Ising-like chain magnetism, Arrhenius magnetic relaxation, and case against 3D magnetic ordering in β-manganese phthalocyanine (C32H16MnN8)

    NASA Astrophysics Data System (ADS)

    Wang, Zhengjun; Seehra, Mohindar S.

    2016-04-01

    Previous magnetic studies in the organic semiconductor β-manganese phthalocyanine (β-MnPc) have reported it to be a canted ferromagnet below T C  ≈  8.6 K. However, the recent result of the lack of a λ-type anomaly in the specific heat versus temperature data near the quoted T C has questioned the presence of long-range 3-dimensional (3D) magnetic ordering in this system. In this paper, detailed measurements and analysis of the temperature (2 K-300 K) and magnetic field (up to 90 kOe) dependence of the dc and ac magnetic susceptibilities in a powder sample of β-MnPc leads us to conclude that 3D long-range magnetic ordering is absent in this material. This is supported by the Arrott plots and the lack of a peak in the ac susceptibilities, χ‧ and χ″, near the quoted T C. Instead, the system can be best described as an Ising-like chain magnet with Arrhenius relaxation of the magnetization governed by an intra-layer ferromagnetic exchange constant J/k B  =  2.6 K and the single ion anisotropy energy parameter |D|/k B  =  8.3 K. The absence of 3D long range order is consistent with the measured \\mid D\\mid   >  J.

  5. Myosin heavy chain-like localizes at cell contact sites during Drosophila myoblast fusion and interacts in vitro with Rolling pebbles 7

    SciTech Connect

    Bonn, Bettina R.; Rudolf, Anja; Hornbruch-Freitag, Christina; Daum, Gabor; Kuckwa, Jessica; Kastl, Lena; Buttgereit, Detlev; Renkawitz-Pohl, Renate

    2013-02-15

    Besides representing the sarcomeric thick filaments, myosins are involved in many cellular transport and motility processes. Myosin heavy chains are grouped into 18 classes. Here we show that in Drosophila, the unconventional group XVIII myosin heavy chain-like (Mhcl) is transcribed in the mesoderm of embryos, most prominently in founder cells (FCs). An ectopically expressed GFP-tagged Mhcl localizes in the growing muscle at cell–cell contacts towards the attached fusion competent myoblast (FCM). We further show that Mhcl interacts in vitro with the essential fusion protein Rolling pebbles 7 (Rols7), which is part of a protein complex established at cell contact sites (Fusion-restricted Myogenic-Adhesive Structure or FuRMAS). Here, branched F-actin is likely needed to widen the fusion pore and to integrate the myoblast into the growing muscle. We show that the localization of Mhcl is dependent on the presence of Rols7, and we postulate that Mhcl acts at the FuRMAS as an actin motor protein. We further show that Mhcl deficient embryos develop a wild-type musculature. We thus propose that Mhcl functions redundantly to other myosin heavy chains in myoblasts. Lastly, we found that the protein is detectable adjacent to the sarcomeric Z-discs, suggesting an additional function in mature muscles. - Highlights: ► The class XVIII myosin encoding gene Mhcl is transcribed in the mesoderm. ► Mhcl localization at contact sites of fusing myoblasts depends on Rols7. ► Mhcl interacts in vitro with Rols7 which is essential for myogenesis. ► Functional redundancy with other myosins is likely as mutants show no muscle defects. ► Mhcl localizes adjacent to Z-discs of sarcomeres and might support muscle integrity.

  6. NMR evidence of a sharp change in a measure of local order in deeply supercooled confined water

    PubMed Central

    Mallamace, F.; Corsaro, C.; Broccio, M.; Branca, C.; González-Segredo, N.; Spooren, J.; Chen, S.-H.; Stanley, H. E.

    2008-01-01

    Using NMR, we measure the proton chemical shift δ, of supercooled nanoconfined water in the temperature range 195 K < T < 350 K. Because δ is directly connected to the magnetic shielding tensor, we discuss the data in terms of the local hydrogen bond geometry and order. We argue that the derivative −(∂ ln δ/∂T)P should behave roughly as the constant pressure specific heat CP(T), and we confirm this argument by detailed comparisons with literature values of CP(T) in the range 290–370 K. We find that −(∂ ln δ/∂T)P displays a pronounced maximum upon crossing the locus of maximum correlation length at ≈240 K, consistent with the liquid-liquid critical point hypothesis for water, which predicts that CP(T) displays a maximum on crossing the Widom line. PMID:18753633

  7. NMR evidence of a sharp change in a measure of local order in deeply supercooled confined water.

    PubMed

    Mallamace, F; Corsaro, C; Broccio, M; Branca, C; González-Segredo, N; Spooren, J; Chen, S-H; Stanley, H E

    2008-09-02

    Using NMR, we measure the proton chemical shift delta, of supercooled nanoconfined water in the temperature range 195 K < T < 350 K. Because delta is directly connected to the magnetic shielding tensor, we discuss the data in terms of the local hydrogen bond geometry and order. We argue that the derivative -( partial differential ln delta/ partial differentialT)(P) should behave roughly as the constant pressure specific heat C(P)(T), and we confirm this argument by detailed comparisons with literature values of C(P)(T) in the range 290-370 K. We find that -( partial differential ln delta/ partial differentialT)(P) displays a pronounced maximum upon crossing the locus of maximum correlation length at approximately 240 K, consistent with the liquid-liquid critical point hypothesis for water, which predicts that C(P)(T) displays a maximum on crossing the Widom line.

  8. Fission and Fusion in the New Localized Structures to the Integrable (2 + 1)-Dimensional Higher-Order Broer Kaup System

    NASA Astrophysics Data System (ADS)

    Yomba, Emmanuel; Peng, Yan-Ze

    2006-01-01

    By means of the Weiss Tabor Carnevale (WTC) truncation method and the general variable separation approach (GVSA), analytical investigation of the integrable (2+1)-dimensional higher-order Broer Kaup (HBK) system shows, due to the possibility of selecting three arbitrary func.tions, the existence of interacting coherent excitations such as dromions, solitons, periodic solitons, etc. The interaction between some of the localized solutions are elastic because they pass through each other and preserve their shapes and velocities, the only change being the phase shift. However, as for some soliton models, completely non-elastic interactions have been found in this model. These non-elastic interactions are characterized by the fact that, at a specific time, one soliton may fission to two or more solitons; or on the contrary, two or more solitons will fuse to one soliton.

  9. The local order of supercooled water in solution with LiCl studied by NMR proton chemical shift

    NASA Astrophysics Data System (ADS)

    Corsaro, C.; Mallamace, D.; Vasi, S.; Cicero, N.; Dugo, G.; Mallamace, F.

    2016-05-01

    We study by means of Nuclear Magnetic Resonance (NMR) spectroscopy the local order of water molecules in solution with lithium chloride at eutectic concentration. In particular, by measuring the proton chemical shift as a function of the temperature in the interval 203{ K}

  10. Application of Gaussian-type geminals in local second-order Møller-Plesset perturbation theory

    NASA Astrophysics Data System (ADS)

    Polly, Robert; Werner, Hans-Joachim; Dahle, Pa˚L.; Taylor, Peter R.

    2006-06-01

    In this work Gaussian-type Geminals (GTGs) are applied in local second-order Møller-Plesset perturbation theory to improve the basis set convergence. Our implementation is based on the weak orthogonality functional of Szalewicz et al., [Chem. Phys. Lett. 91, 169 (1982); J. Chem. Phys. 78, 1420 (1983)] and a newly developed program for calculating the necessary many-electron integrals. The local approximations together with GTGs in the treatment of the correlation energy are introduced and tested. First results for correlation energies of H2O, CH4, CO, C2H2, C2H4, H2CO, and N2H4 as well as some reaction and activation energies are presented. More than 97% of the valence-shell correlation energy is recovered using aug-cc-pVDZ basis sets and six GTGs per electron pair. The results are compared with conventional calculations using correlation-consistent basis sets as well as with MP2-R12 results.

  11. A discrete time-space geography for epidemiology: from mixing groups to pockets of local order in pandemic simulations.

    PubMed

    Holm, Einar; Timpka, Toomas

    2007-01-01

    The World Health Organization urges all nations to develop and maintain national influenza preparedness plans. Important components of such plans are forecasts of morbidity and mortality based on local social and geographic conditions. Most methodologies for simulations of epidemic outbreaks are implicitly based on the assumption that the frequency and duration of social contacts that lead to disease transmission is affected by geography, i.e. the spatial distribution of physical meeting places. In order to increase the effectiveness of the present methods for simulation of infectious disease outbreaks, the aim of this study is to examine two social geographic issues related to such models. We display how the social geographic characteristics of mixing networks, in particular when these significantly deviate from the random-mixing norm, can be represented in order to enhance the understanding and prediction of epidemic patterns in light of a possible future destructive influenza pandemic. We conclude that social geography, social networks and simulation models of directly transmitted infectious diseases are fundamentally linked.

  12. Dynamic localization and second-order subgrid-scale models in large eddy simulations of channel flow

    NASA Technical Reports Server (NTRS)

    Cabot, William H.

    1993-01-01

    The objective here is to test the Dynamic Localization (DL) model in a wall-bounded channel flow for numerical stability and accuracy of results. Algebraic stress models suggest that the model for the residual subgrid-scale (SGS) Reynolds stress and scalar flux should generally have terms comprising most of the unique products of the resolved strain (S) and rotation (R) tensors with S and the resolved scalar gradient. The standard dynamic SGS model uses a simple (Smagorinsky) base model for the residual Reynolds stress, which is made proportional to S, and down-gradient base models for residual scalar fluxes; these correspond to the lowest, 'first-order' terms in algebraic stress models. Temporal scaling terms in these base models are formed from the magnitude of the resolved strain rate. While this is appropriate for simple shear flows, it may not be appropriate for more complicated flows (relevant to geophysical and astrophysical problems) that include any combination of shear, rotation, buoyancy, etc. On the other hand, the coefficient in the dynamic SGS model readily adjusts itself to different flow conditions and may adequately take account of these effects without the need for more complicated base models. Cabot (1993) has begun to test the dynamic SGS model in buoyant flows (Rayleigh-Benard and internally heated convection) with and without buoyancy terms explicitly included in the scaling terms of the base model; no great differences were found in large eddy simulation (LES) results for the different base model scalings. The second objective in this work is to test base models with additional, 'second-order' terms (e.g., S(sup 2) and RS for the residual Reynolds stress). These terms have been found to improve large-scale flow predictions by kappa-epsilon models in the presence of rotation and shear. Second-order base models will be tested here in the LES of channel flow with and without solid-body rotation and compared with results from the standard first-order

  13. Multifractal statistics of the local order parameter at random critical points: application to wetting transitions with disorder.

    PubMed

    Monthus, Cécile; Garel, Thomas

    2007-08-01

    Disordered systems present multifractal properties at criticality. In particular, as discovered by Ludwig [A.W.W. Ludwig, Nucl. Phys. B 330, 639 (1990)] in the case of a diluted two-dimensional Potts model, the moments rho(q) (r) of the local order parameter rho(r) scale with a set x(q) of nontrivial exponents x(q) not = qx(1). We reexamine these ideas to incorporate more recent findings: (i) whenever a multifractal measure w(r) normalized over space sum(r) w(r) = 1 occurs in a random system, it is crucial to distinguish between the typical values and the disorder-averaged values of the generalized moments Y(q) = sum(r) w(q) (r), since they may scale with different generalized dimensions D(q) and D(q), and (ii), as discovered by Wiseman and Domany [S. Wiseman and E. Domany, Phys. Rev. E 52, 3469 (1995)], the presence of an infinite correlation length induces a lack of self-averaging at critical points for thermodynamic observables, in particular for the order parameter. After this general discussion, valid for any random critical point, we apply these ideas to random polymer models that can be studied numerically for large sizes and good statistics over the samples. We study the bidimensional wetting or the Poland-Scheraga DNA model with loop exponents c = 1.5 (marginal disorder) and c = 1.75 (relevant disorder). Finally, we argue that the presence of finite Griffiths-ordered clusters at criticality determines the asymptotic value x(q-->infinity) = d and the minimal value alpha(min) = D(q-->infinity) = d - x(1) of the typical multifractal spectrum f(alpha).

  14. Speeding up spin-component-scaled third-order pertubation theory with the chain of spheres approximation: the COSX-SCS-MP3 method

    NASA Astrophysics Data System (ADS)

    Izsák, Róbert; Neese, Frank

    2013-07-01

    The 'chain of spheres' approximation, developed earlier for the efficient evaluation of the self-consistent field exchange term, is introduced here into the evaluation of the external exchange term of higher order correlation methods. Its performance is studied in the specific case of the spin-component-scaled third-order Møller--Plesset perturbation (SCS-MP3) theory. The results indicate that the approximation performs excellently in terms of both computer time and achievable accuracy. Significant speedups over a conventional method are obtained for larger systems and basis sets. Owing to this development, SCS-MP3 calculations on molecules of the size of penicillin (42 atoms) with a polarised triple-zeta basis set can be performed in ∼3 hours using 16 cores of an Intel Xeon E7-8837 processor with a 2.67 GHz clock speed, which represents a speedup by a factor of 8-9 compared to the previously most efficient algorithm. Thus, the increased accuracy offered by SCS-MP3 can now be explored for at least medium-sized molecules.

  15. Spin-frustrated complex, [Fe(II)Fe(III)(trans-1,4-cyclohexanedicarboxylate)1.5]infinity: interplay between single-chain magnetic behavior and magnetic ordering.

    PubMed

    Zheng, Yan-Zhen; Xue, Wei; Zhang, Wei-Xiong; Tong, Ming-Liang; Chen, Xiao-Ming; Grandjean, Fernande; Long, Gary J; Ng, Seik-Weng; Panissod, Pierre; Drillon, Marc

    2009-03-02

    A three-dimensional mixed-valent iron(II,III) trans-1,4-cyclohexanedicarboxylate, 1,4-chdc, coordination polymer, [Fe(II)Fe(III)(mu(4)-O)(1,4-chdc)(1.5)](infinity), 1, has been synthesized hydrothermally by mixing iron powder and 1,4-chdcH(2) and investigated by X-ray diffraction, dc and ac magnetic susceptibility, and iron-57 Mossbauer spectroscopy over a wide range of temperatures. Single-crystal X-ray diffraction studies of 1 at 90(2), 293(2), and 473(2) K reveal a tetrahedral [Fe(II)(2)(mu(4)-O)Fe(III)(2)(mu(4)-O)](6+) mixed-spin-chain structure with no change in the P1 space group but with subtle changes in the Fe-O and Fe...Fe distances with increasing temperature. These changes are associated with the electron delocalization observed by Mossbauer spectroscopy above 225 K. Magnetic studies reveal three different magnetic regimes in 1 between 2 and 320 K. Above 36 K 1 is a one-dimensional ferrimagnetic-like complex with frustration arising from competing exchange interactions between the iron(II) and iron(III) ions in the chains. Between 36 and 25 K the interchain interactions are non-negligible and 1 undergoes three-dimensional ordering at 32.16 K but with some residual fluctuations. Below 25 K the residual fluctuations slow and eventually freeze below 15 K; the small net moment of 0.22 mu(B) per mole of 1 observed below 15 K may be attributed to a non-collinear or canted spin structure of the spins of the four iron ions in the [Fe(II)(2)(mu(4)-O)Fe(III)(2)(mu(4)-O)](6+) chains. Below 32 K the Mossbauer spectra of 1 exhibit sharp sextets for both the iron(III) and iron(II) ions and are consistent with either a static long-range or a short-range magnetic ground state or a slow relaxation between two canted magnetic states that are indistinguishable at the observed spectral resolution. The 85 and 155 K spectra reveal no electron delocalization and correspond solely to fixed valence iron(II) and iron(III). Between 225 and 310 K the spectra reveal the onset of

  16. Impact of temperature-dependent local and global spin order in RMnO3 compounds for spin-phonon coupling and electromagnon activity

    NASA Astrophysics Data System (ADS)

    Elsässer, S.; Schiebl, M.; Mukhin, A. A.; Balbashov, A. M.; Pimenov, A.; Geurts, J.

    2017-01-01

    The orthorhombic rare-earth manganite compounds RMnO3 show a global magnetic order for T< {T}N, and several representatives are multiferroic with a cycloidal spin ground state order for T< {T}{{cycl}}< {T}N≈ 40 {{K}}. We deduce from the temperature dependence of spin-phonon coupling in Raman spectroscopy for a series of RMnO3 compounds that their spin order locally persists up to about twice T N . Along the same line, our observation of the persistence of the electromagnon in GdMnO3 up to T≈ 100 {{K}} is attributed to a local cycloidal spin order for T> {T}{{cycl}}, in contrast to the hitherto assumed incommensurate sinusoidal phase in the intermediate temperature range. The development of the magnetization pattern can be described in terms of an order-disorder transition at T cycl within a pseudospin model of localized spin cycloids with opposite chirality.

  17. Improvement of the treatment of loop structures in the UNRES force field by inclusion of coupling between backbone- and side-chain-local conformational states

    PubMed Central

    Baranowski, Maciej; Ołldziej, Stanisław; Scheraga, Harold A.; Liwo, Adam; Czaplewski, Cezary

    2013-01-01

    The UNited RESidue (UNRES) coarse-grained model of polypeptide chains, developed in our laboratory, enables us to carry out millisecond-scale molecular-dynamics simulations of large proteins effectively. It performs well in ab initio predictions of protein structure, as demonstrated in the last Community Wide Experiment on the Critical Assessment of Techniques for Protein Structure Prediction (CASP10). However, the resolution of the simulated structure is too coarse, especially in loop regions, which results from insufficient specificity of the model of local interactions. To improve the representation of local interactions, in this work we introduced new side-chain-backbone correlation potentials, derived from a statistical analysis of loop regions of 4585 proteins. To obtain sufficient statistics, we reduced the set of amino-acid-residue types to five groups, derived in our earlier work on structurally optimized reduced alphabets, based on a statistical analysis of the properties of amino-acid structures. The new correlation potentials are expressed as one-dimensional Fourier series in the virtual-bond-dihedral angles involving side-chain centroids. The weight of these new terms was determined by a trial-and-error method, in which Multiplexed Replica Exchange Molecular Dynamics (MREMD) simulations were run on selected test proteins. The best average root-mean-square deviations (RMSDs) of the calculated structures from the experimental structures below the folding-transition temperatures were obtained with the weight of the new side-chain-backbone correlation potentials equal to 0.57. The resulting conformational ensembles were analyzed in detail by using the Weighted Histogram Analysis Method (WHAM) and Ward's minimum-variance clustering. This analysis showed that the RMSDs from the experimental structures dropped by 0.5 Å on average, compared to simulations without the new terms, and the deviation of individual residues in the loop region of the computed

  18. Phosphorylation of myosin II regulatory light chain is necessary for migration of HeLa cells but not for localization of myosin II at the leading edge.

    PubMed Central

    Fumoto, Katsumi; Uchimura, Takashi; Iwasaki, Takahiro; Ueda, Kozue; Hosoya, Hiroshi

    2003-01-01

    To investigate the role of phosphorylated myosin II regulatory light chain (MRLC) in living cell migration, these mutant MRLCs were engineered and introduced into HeLa cells. The mutant MRLCs include an unphosphorylatable form, in which both Thr-18 and Ser-19 were substituted with Ala (AA-MRLC), and pseudophosphorylated forms, in which Thr-18 and Ser-19 were replaced with Ala and Asp, respectively (AD-MRLC), and both Thr-18 and Ser-19 were replaced with Asp (DD-MRLC). Mutant MRLC-expressing cell monolayers were mechanically stimulated by scratching, and the cells were forced to migrate in a given direction. In this wound-healing assay, the AA-MRLC-expressing cells migrated much more slowly than the wild-type MRLC-expressing cells. In the case of DD-MRLC- and AD-MRLC-expressing cells, no significant differences compared with wild-type MRLC-expressing cells were observed in their migration speed. Indirect immunofluorescence staining showed that the accumulation of endogenous diphosphorylated MRLC at the leading edge was not observed in AA-MRLC-expressing cells, although AA-MRLC was incorporated into myosin heavy chain and localized at the leading edge. In conclusion, we propose that the phosphorylation of MRLC is required to generate the driving force in the migration of the cells but not necessary for localization of myosin II at the leading edge. PMID:12429016

  19. Local explicitly correlated second- and third-order Møller-Plesset perturbation theory with pair natural orbitals.

    PubMed

    Hättig, Christof; Tew, David P; Helmich, Benjamin

    2012-05-28

    We present an algorithm for computing explicitly correlated second- and third-order Møller-Plesset energies near the basis set limit for large molecules with a cost that scales formally as N(4) with system size N. This is achieved through a hybrid approach where locality is exploited first through orbital specific virtuals (OSVs) and subsequently through pair natural orbitals (PNOs) and integrals are approximated using density fitting. Our method combines the low orbital transformation costs of the OSVs with the compactness of the PNO representation of the doubles amplitude vector. The N(4) scaling does not rely upon the a priori definition of domains, enforced truncation of pair lists, or even screening and the energies converge smoothly to the canonical values with decreasing occupation number thresholds, used in the selection of the PNO basis. For MP2.5 intermolecular interaction energies, we find that 99% of benchmark basis set limit correlation energy contributions are recovered using an aug-cc-pVTZ basis and that on average only 50 PNOs are required to correlate the significant orbital pairs.

  20. Local explicitly correlated second- and third-order Møller-Plesset perturbation theory with pair natural orbitals

    NASA Astrophysics Data System (ADS)

    Hättig, Christof; Tew, David P.; Helmich, Benjamin

    2012-05-01

    We present an algorithm for computing explicitly correlated second- and third-order Møller-Plesset energies near the basis set limit for large molecules with a cost that scales formally as N^4 with system size N. This is achieved through a hybrid approach where locality is exploited first through orbital specific virtuals (OSVs) and subsequently through pair natural orbitals (PNOs) and integrals are approximated using density fitting. Our method combines the low orbital transformation costs of the OSVs with the compactness of the PNO representation of the doubles amplitude vector. The N^4 scaling does not rely upon the a priori definition of domains, enforced truncation of pair lists, or even screening and the energies converge smoothly to the canonical values with decreasing occupation number thresholds, used in the selection of the PNO basis. For MP2.5 intermolecular interaction energies, we find that 99% of benchmark basis set limit correlation energy contributions are recovered using an aug-cc-pVTZ basis and that on average only 50 PNOs are required to correlate the significant orbital pairs.

  1. Local order in hydrogenated amorphous germanium thin films studied by extended x-ray absorption fine-structure spectroscopy

    NASA Astrophysics Data System (ADS)

    Dalba, G.; Fornasini, P.; Grisenti, R.; Rocca, F.; Chambouleyron, I.; Graeff, C. F. O.

    1997-07-01

    The effect of hydrogenation on the local order in amorphous germanium has been studied by EXAFS. Measurements have been carried out on sputtered a-Ge:H films with hydrogen concentrations of 0, 7, 10, and 15 at.%, as a function of temperature in the range 11 - 300 K. The first-shell EXAFS data were analysed by the ratio method based on cumulant expansion. The asymmetric distributions reconstructed from cumulants are in very good agreement with a parametrized distribution obtained by other researchers using calculated phase-shifts. For the unhydrogenated a-Ge (deposited at 0953-8984/9/27/017/img7), increases of the interatomic distance, 0953-8984/9/27/017/img8 at 11 K, static disorder, 0953-8984/9/27/017/img9, and thermal disorder, 0953-8984/9/27/017/img10, have been found with respect to those for c-Ge. Both the static and the thermal disorder are smaller than for an evaporated sample (deposited at 0953-8984/9/27/017/img11) previously studied. The insertion of hydrogen in a-Ge produces a sharp reduction of the interatomic distance, static disorder, and asymmetry of the distribution already at the lowest H concentration (7%); then these parameters decrease almost linearly when the hydrogen content increases. No appreciable influence of hydrogenation on the thermal disorder has been detected.

  2. Fast vessel segmentation in retinal images using multi-scale enhancement and second-order local entropy

    NASA Astrophysics Data System (ADS)

    Yu, H.; Barriga, S.; Agurto, C.; Zamora, G.; Bauman, W.; Soliz, P.

    2012-03-01

    Retinal vasculature is one of the most important anatomical structures in digital retinal photographs. Accurate segmentation of retinal blood vessels is an essential task in automated analysis of retinopathy. This paper presents a new and effective vessel segmentation algorithm that features computational simplicity and fast implementation. This method uses morphological pre-processing to decrease the disturbance of bright structures and lesions before vessel extraction. Next, a vessel probability map is generated by computing the eigenvalues of the second derivatives of Gaussian filtered image at multiple scales. Then, the second order local entropy thresholding is applied to segment the vessel map. Lastly, a rule-based decision step, which measures the geometric shape difference between vessels and lesions is applied to reduce false positives. The algorithm is evaluated on the low-resolution DRIVE and STARE databases and the publicly available high-resolution image database from Friedrich-Alexander University Erlangen-Nuremberg, Germany). The proposed method achieved comparable performance to state of the art unsupervised vessel segmentation methods with a competitive faster speed on the DRIVE and STARE databases. For the high resolution fundus image database, the proposed algorithm outperforms an existing approach both on performance and speed. The efficiency and robustness make the blood vessel segmentation method described here suitable for broad application in automated analysis of retinal images.

  3. Quantum phase transitions and string orders in the spin-1/2 Heisenberg-Ising alternating chain with Dzyaloshinskii-Moriya interaction.

    PubMed

    Liu, Guang-Hua; You, Wen-Long; Li, Wei; Su, Gang

    2015-04-29

    Quantum phase transitions (QPTs) and the ground-state phase diagram of the spin-1/2 Heisenberg-Ising alternating chain (HIAC) with uniform Dzyaloshinskii-Moriya (DM) interaction are investigated by a matrix-product-state (MPS) method. By calculating the odd- and even-string order parameters, we recognize two kinds of Haldane phases, i.e. the odd- and even-Haldane phases. Furthermore, doubly degenerate entanglement spectra on odd and even bonds are observed in odd- and even-Haldane phases, respectively. A rich phase diagram including four different phases, i.e. an antiferromagnetic (AF), AF stripe, odd- and even-Haldane phases, is obtained. These phases are found to be separated by continuous QPTs: the topological QPT between the odd- and even-Haldane phases is verified to be continuous and corresponds to conformal field theory with central charge c = 1; while the rest of the phase transitions in the phase diagram are found to be c = 1/2. We also revisit, with our MPS method, the exactly solvable case of HIAC model with DM interactions only on odd bonds and find that the even-Haldane phase disappears, but the other three phases, i.e. the AF, AF stripe and odd-Haldane phases, still remain in the phase diagram. We exhibit the evolution of the even-Haldane phase by tuning the DM interactions on the even bonds gradually.

  4. Localization of fatty acids with selective chain length by imaging time-of-flight secondary ion mass spectrometry.

    PubMed

    Richter, Katrin; Nygren, Håkan; Malmberg, Per; Hagenhoff, Birgit

    2007-07-01

    Localization of fatty acids in biological tissues was made by using TOF-SIMS (time-of-flight secondary ion mass spectrometry). Two cell-types with a specific fatty acid distribution are shown. In rat cerebellum, different distribution patterns of stearic acid (C18:0), palmitic acid (C16:0), and oleic acid (C18:1) were found. Stearic acid signals were observed accumulated in Purkinje cells with high intensities inside the cell, but not in the nucleus region. The signals colocalized with high intensity signals of the phosphocholine head group, indicating origin from phosphatidylcholine or sphingomyelin. In mouse intestine, high palmitic acid signals were found in the secretory crypt cells together with high levels of phosphorylinositol colocalized in the crypt region. Palmitic acid was also seen in the intestinal lumen that contains high amounts of mucine, which is known to be produced in the crypt cells. Linoleic acid signals (C18:2) were low in the crypt region and high in the villus region. Oleic acid signals were seen in the villi and stearic acid signals were ubiquitous with no specific localization in the intestine. We conclude that the results obtained by using imaging TOF-SIMS are consistent with known brain and intestine biochemistry and that the localization of fatty acids is specific in differentiated cells.

  5. The Research on Integrated Strategy of Supply Chain Information Systems in the Automobile Industry Based on Order-To-Delivery Mode

    NASA Astrophysics Data System (ADS)

    Li, Ming; Gan, Lianzhen; He, Xuefeng

    The automotive industry there are different degrees of impairment of many companies supply chain IT strategy. In this paper, in which the automotive industry supply chain management business cooperation between enterprises loose, poor exchange of information leading to the presence or delays in product customization, supply of raw materials, material control, production planning and control, sales and service and a fast response propose a series of typical problems of scientific and rational supply chain information integration strategy. The strategy through the development system integration platform, improve internal ERP system, implementation of supply chain management and other methods. Put some protection principles in the information process, to ensure the correct implementation of supply chain IT strategy, and ultimately achieve collaborative business development concept and enhance the automotive industry as a whole level of information.

  6. [THE MODEL OF NUCLEOSOME STRUCTURE BASED ON THE LOCAL ROTATION OF THE NUCLEOHISTONE CHAIN, WHICH INDUCES ITS FOLDING].

    PubMed

    Priyatkina, T N

    2015-01-01

    An alternative model to the "double turn of DNA on the histone core" approach is forwarded based on the biochemical, cytological, and crystallographic data on the structural organization of the chromatin units--nucleosomes. The model assumes that the initial structure is a linear nucleohistone cord with a repeating symmetrical histone sequence. The compact (core) particle (a minimal nucleosome) is forming upon a stepwise rotation of DNA (kinks) at the centre and at two symmetrical sites into each repeating fragment stemming from the electrostatic binding of the lysine ε-NH2-groups with the followed one by one phosphates of the sugar-phosphate chain. As a result, we have a rhomboid structure composed of two counter-symmetrical DNA folds stabilized by histone-histone interactions. Based on disposable data, the histone sequence along nucleosome DNA is deduced. The following characteristics of the sequence are considered: continuity, non-overlapping, versatility, and dyadic symmetry in dispose of two every kind histone molecules and the sequence on the whole. The model is in agreement with a topology of nucleosome DNA, as well as the pattern of DNA-histone and histone-histone interactions in chromatin.

  7. Short-chain dehydrogenase/reductase catalyzing the final step of noscapine biosynthesis is localized to laticifers in opium poppy.

    PubMed

    Chen, Xue; Facchini, Peter J

    2014-01-01

    The final step in the biosynthesis of the phthalideisoquinoline alkaloid noscapine involves a purported dehydrogenation of the narcotinehemiacetal keto moiety. A short-chain dehydrogenase/reductase (SDR), designated noscapine synthase (NOS), that catalyzes dehydrogenation of narcotinehemiacetal to noscapine was identified in opium poppy and functionally characterized. The NOS gene was isolated using an integrated transcript and metabolite profiling strategy and subsequently expressed in Escherichia coli. Noscapine synthase is highly divergent from other characterized members of the NADPH-dependent SDR superfamily involved in benzylisoquinoline alkaloid metabolism, and it exhibits exclusive substrate specificity for narcotinehemiacetal. Kinetic analyses showed that NOS exhibits higher catalytic efficiency with NAD+ as the cofactor compared with NADP+. Suppression of NOS transcript levels in opium poppy plants subjected to virus-induced gene silencing resulted in a corresponding reduction in the accumulation of noscapine and an increase in narcotinehemiacetal levels in the latex. Noscapine and NOS transcripts were detected in all opium poppy organs, but both were most abundant in stems. Unlike other putative biosynthetic genes clustered in the opium poppy genome, and their corresponding proteins, NOS transcripts and the cognate enzyme were abundant in latex, indicating that noscapine metabolism is completed in a distinct cell type compared with the rest of the pathway.

  8. Allelic exclusion of the immunoglobulin heavy chain locus is independent of its nuclear localization in mature B cells

    PubMed Central

    Holwerda, Sjoerd J. B.; van de Werken, Harmen J. G.; Ribeiro de Almeida, Claudia; Bergen, Ingrid M.; de Bruijn, Marjolein J. W.; Verstegen, Marjon J. A. M.; Simonis, Marieke; Splinter, Erik; Wijchers, Patrick J.; Hendriks, Rudi W.; de Laat, Wouter

    2013-01-01

    In developing B cells, the immunoglobulin heavy chain (IgH) locus is thought to move from repressive to permissive chromatin compartments to facilitate its scheduled rearrangement. In mature B cells, maintenance of allelic exclusion has been proposed to involve recruitment of the non-productive IgH allele to pericentromeric heterochromatin. Here, we used an allele-specific chromosome conformation capture combined with sequencing (4C-seq) approach to unambigously follow the individual IgH alleles in mature B lymphocytes. Despite their physical and functional difference, productive and non-productive IgH alleles in B cells and unrearranged IgH alleles in T cells share many chromosomal contacts and largely reside in active chromatin. In brain, however, the locus resides in a different repressive environment. We conclude that IgH adopts a lymphoid-specific nuclear location that is, however, unrelated to maintenance of allelic exclusion. We additionally find that in mature B cells—but not in T cells—the distal VH regions of both IgH alleles position themselves away from active chromatin. This, we speculate, may help to restrict enhancer activity to the productively rearranged VH promoter element. PMID:23748562

  9. An energy decomposition analysis for second-order Møller-Plesset perturbation theory based on absolutely localized molecular orbitals.

    PubMed

    Thirman, Jonathan; Head-Gordon, Martin

    2015-08-28

    An energy decomposition analysis (EDA) of intermolecular interactions is proposed for second-order Møller-Plesset perturbation theory (MP2) based on absolutely localized molecular orbitals (ALMOs), as an extension to a previous ALMO-based EDA for self-consistent field methods. It decomposes the canonical MP2 binding energy by dividing the double excitations that contribute to the MP2 wave function into classes based on how the excitations involve different molecules. The MP2 contribution to the binding energy is decomposed into four components: frozen interaction, polarization, charge transfer, and dispersion. Charge transfer is defined by excitations that change the number of electrons on a molecule, dispersion by intermolecular excitations that do not transfer charge, and polarization and frozen interactions by intra-molecular excitations. The final two are separated by evaluations of the frozen, isolated wave functions in the presence of the other molecules, with adjustments for orbital response. Unlike previous EDAs for electron correlation methods, this one includes components for the electrostatics, which is vital as adjustment to the electrostatic behavior of the system is in some cases the dominant effect of the treatment of electron correlation. The proposed EDA is then applied to a variety of different systems to demonstrate that all proposed components behave correctly. This includes systems with one molecule and an external electric perturbation to test the separation between polarization and frozen interactions and various bimolecular systems in the equilibrium range and beyond to test the rest of the EDA. We find that it performs well on these tests. We then apply the EDA to a halogen bonded system to investigate the nature of the halogen bond.

  10. An energy decomposition analysis for second-order Møller–Plesset perturbation theory based on absolutely localized molecular orbitals

    SciTech Connect

    Thirman, Jonathan Head-Gordon, Martin

    2015-08-28

    An energy decomposition analysis (EDA) of intermolecular interactions is proposed for second-order Møller–Plesset perturbation theory (MP2) based on absolutely localized molecular orbitals (ALMOs), as an extension to a previous ALMO-based EDA for self-consistent field methods. It decomposes the canonical MP2 binding energy by dividing the double excitations that contribute to the MP2 wave function into classes based on how the excitations involve different molecules. The MP2 contribution to the binding energy is decomposed into four components: frozen interaction, polarization, charge transfer, and dispersion. Charge transfer is defined by excitations that change the number of electrons on a molecule, dispersion by intermolecular excitations that do not transfer charge, and polarization and frozen interactions by intra-molecular excitations. The final two are separated by evaluations of the frozen, isolated wave functions in the presence of the other molecules, with adjustments for orbital response. Unlike previous EDAs for electron correlation methods, this one includes components for the electrostatics, which is vital as adjustment to the electrostatic behavior of the system is in some cases the dominant effect of the treatment of electron correlation. The proposed EDA is then applied to a variety of different systems to demonstrate that all proposed components behave correctly. This includes systems with one molecule and an external electric perturbation to test the separation between polarization and frozen interactions and various bimolecular systems in the equilibrium range and beyond to test the rest of the EDA. We find that it performs well on these tests. We then apply the EDA to a halogen bonded system to investigate the nature of the halogen bond.

  11. An energy decomposition analysis for second-order Møller-Plesset perturbation theory based on absolutely localized molecular orbitals

    NASA Astrophysics Data System (ADS)

    Thirman, Jonathan; Head-Gordon, Martin

    2015-08-01

    An energy decomposition analysis (EDA) of intermolecular interactions is proposed for second-order Møller-Plesset perturbation theory (MP2) based on absolutely localized molecular orbitals (ALMOs), as an extension to a previous ALMO-based EDA for self-consistent field methods. It decomposes the canonical MP2 binding energy by dividing the double excitations that contribute to the MP2 wave function into classes based on how the excitations involve different molecules. The MP2 contribution to the binding energy is decomposed into four components: frozen interaction, polarization, charge transfer, and dispersion. Charge transfer is defined by excitations that change the number of electrons on a molecule, dispersion by intermolecular excitations that do not transfer charge, and polarization and frozen interactions by intra-molecular excitations. The final two are separated by evaluations of the frozen, isolated wave functions in the presence of the other molecules, with adjustments for orbital response. Unlike previous EDAs for electron correlation methods, this one includes components for the electrostatics, which is vital as adjustment to the electrostatic behavior of the system is in some cases the dominant effect of the treatment of electron correlation. The proposed EDA is then applied to a variety of different systems to demonstrate that all proposed components behave correctly. This includes systems with one molecule and an external electric perturbation to test the separation between polarization and frozen interactions and various bimolecular systems in the equilibrium range and beyond to test the rest of the EDA. We find that it performs well on these tests. We then apply the EDA to a halogen bonded system to investigate the nature of the halogen bond.

  12. Physics-based potentials for the coupling between backbone- and side-chain-local conformational states in the united residue (UNRES) force field for protein simulations

    PubMed Central

    Sieradzan, Adam K.; Krupa, Paweł; Scheraga, Harold A.; Liwo, Adam; Czaplewski, Cezary

    2015-01-01

    The UNited RESidue (UNRES) model of polypeptide chains is a coarse-grained model in which each amino-acid residue is reduced to two interaction sites, namely a united peptide group (p) located halfway between the two neighboring α-carbon atoms (Cαs), which serve only as geometrical points, and a united side chain (SC) attached to the respective Cα. Owing to this simplification, millisecond Molecular Dynamics simulations of large systems can be performed. While UNRES predicts overall folds well, it reproduces the details of local chain conformation with lower accuracy. Recently, we implemented new knowledge-based torsional potentials (Krupa et. al. J. Chem. Theory Comput., 2013, 9, 4620–4632) that depend on the virtual-bond dihedral angles involving side chains: Cα ⋯ Cα ⋯ Cα ⋯ SC (τ(1)), SC ⋯ Cα ⋯ Cα ⋯ Cα (τ(2)), and SC ⋯ Cα ⋯ Cα ⋯ SC (τ(3)) in the UNRES force field. These potentials resulted in significant improvement of the simulated structures, especially in the loop regions. In this work, we introduce the physics-based counterparts of these potentials, which we derived from the all-atom energy surfaces of terminally-blocked amino-acid residues by Boltzmann integration over the angles λ(1) and λ(2) for rotation about the Cα ⋯ Cα virtual-bond angles and over the side-chain angles χ. The energy surfaces were, in turn, calculated by using the semiempirical AM1 method of molecular quantum mechanics. Entropy contribution was evaluated with use of the harmonic approximation from Hessian matrices. One-dimensional Fourier series in the respective virtual-bond-dihedral angles were fitted to the calculated potentials, and these expressions have been implemented in the UNRES force field. Basic calibration of the UNRES force field with the new potentials was carried out with eight training proteins, by selecting the optimal weight of the new energy terms and reducing the weight of the regular torsional terms. The force field was

  13. Primary structure and cellular localization of chicken brain myosin-V (p190), an unconventional myosin with calmodulin light chains

    PubMed Central

    1992-01-01

    Recent biochemical studies of p190, a calmodulin (CM)-binding protein purified from vertebrate brain, have demonstrated that this protein, purified as a complex with bound CM, shares a number of properties with myosins (Espindola, F. S., E. M. Espreafico, M. V. Coelho, A. R. Martins, F. R. C. Costa, M. S. Mooseker, and R. E. Larson. 1992. J. Cell Biol. 118:359-368). To determine whether or not p190 was a member of the myosin family of proteins, a set of overlapping cDNAs encoding the full-length protein sequence of chicken brain p190 was isolated and sequenced. Verification that the deduced primary structure was that of p190 was demonstrated through microsequence analysis of a cyanogen bromide peptide generated from chick brain p190. The deduced primary structure of chicken brain p190 revealed that this 1,830-amino acid (aa) 212,509-D) protein is a member of a novel structural class of unconventional myosins that includes the gene products encoded by the dilute locus of mouse and the MYO2 gene of Saccharomyces cerevisiae. We have named the p190-CM complex "myosin-V" based on the results of a detailed sequence comparison of the head domains of 29 myosin heavy chains (hc), which has revealed that this myosin, based on head structure, is the fifth of six distinct structural classes of myosin to be described thus far. Like the presumed products of the mouse dilute and yeast MYO2 genes, the head domain of chicken myosin-V hc (aa 1-764) is linked to a "neck" domain (aa 765-909) consisting of six tandem repeats of an approximately 23-aa "IQ-motif." All known myosins contain at least one such motif at their head-tail junctions; these IQ-motifs may function as calmodulin or light chain binding sites. The tail domain of chicken myosin-V consists of an initial 511 aa predicted to form several segments of coiled-coil alpha helix followed by a terminal 410-aa globular domain (aa, 1,421-1,830). Interestingly, a portion of the tail domain (aa, 1,094-1,830) shares 58% amino acid

  14. A simple real-time polymerase chain reaction (PCR)-based assay for authentication of the Chinese Panax ginseng cultivar Damaya from a local ginseng population.

    PubMed

    Wang, H; Wang, J; Li, G

    2016-06-27

    Panax ginseng is one of the most important medicinal plants in the Orient. Owing to its increasing demand in the world market, cultivated ginseng has become the main source of medicinal material. Among the Chinese ginseng cultivars, Damaya commands higher prices and is grown in significant proportions among the local ginseng population. Due to the lack of rapid and accurate authentication methods, Damaya is distributed among different cultivars in the local ginseng population in China. Here, we identified a unique, Damaya-specific single nucleotide polymorphism (SNP) site present in the second intron of mitochondrial cytochrome c oxidase subunit 2 (cox2). Based on this SNP, a Damaya cultivar-specific primer was designed and an allele-specific polymerase chain reaction (PCR) was optimized for the effective molecular authentication of Damaya. We designed a method by combining a simple DNA isolation method with real-time allele-specific PCR using SYBR Green I fluorescent dye, and proved its efficacy in clearly discriminated Damaya cultivar from other Chinese ginseng cultivars according to the allelic discrimination analysis. Hence, this study provides a simple and rapid assay for the differentiation and conservation of Damaya from the local Chinese ginseng population.

  15. Coexisting charge and magnetic orders in the dimer-chain iridate Ba5AlIr2O11

    SciTech Connect

    Terzic, J.; Wang, J. C.; Ye, Feng; Song, W. H.; Yuan, S. J.; Aswartham, S.; DeLong, L. E.; Streltsov, S. V.; Khomskii, Daniel I.; Cao, G.

    2015-06-29

    In this paper, we have synthesized and studied single-crystal Ba5AlIr2O11 that features dimer chains of two inequivalent octahedra occupied by tetravalent Ir4+(5d5) and pentavalent Ir5+(5d4) ions, respectively. Ba5AlIr2O11 is a Mott insulator that undergoes a subtle structural phase transition near TS=210K and a magnetic transition at TM=4.5K; the latter transition is surprisingly resistant to applied magnetic fields μoH≤12T but more sensitive to modest applied pressure (dTM/dp ≈ +0.61K/GPa). All results indicate that the phase transition at TS signals an enhanced charge order that induces electrical dipoles and strong dielectric response near TS. It is clear that the strong covalency and spin-orbit interaction (SOI) suppress double exchange in Ir dimers and stabilize a novel magnetic state that is neither S=3/2 nor J=1/2, but rather lies in an “intermediate” regime between these two states. Finally, the novel behavior of Ba5AlIr2O11 therefore provides unique insights into the physics of SOI along with strong covalency in competition with double-exchange interactions of comparable strength.

  16. Effect of charge transfer on the local order in liquid group IV isoelectronic compounds: neutron diffraction data versus numerical tight-binding simulations

    SciTech Connect

    Prigent, G.; Bellissent, R.; Gaspard, J.-P.; Bichara, C.

    1999-06-15

    In a simple tight-binding approach, we consider the role of charge transfer and entropy in the semiconductor-to-metal transition which may occur upon melting group IV elements and their isoelectronic III-V and II-VI compounds. In the liquid state, entropy is shown to destabilise the diamond structure in favor of a metallic simple cubic-like local order, while charge transfer tends to keep the semiconducting tetrahedral local order of the solid state. These results are consistent with neutron diffraction data.

  17. Identification of Pork Contamination in Meatballs of Indonesia Local Market Using Polymerase Chain Reaction-Restriction Fragment Length Polymorphism (PCR-RFLP) Analysis

    PubMed Central

    Erwanto, Yuny; Abidin, Mohammad Zainal; Sugiyono, Eko Yasin Prasetyo Muslim; Rohman, Abdul

    2014-01-01

    This research applied and evaluated a polymerase chain reaction-restriction fragment length polymorphism (PCR-RFLP) using cytochrome b gene to detect pork contamination in meatballs from local markets in Surabaya and Yogyakarta regions, Indonesia. To confirm the effectiveness and specificity of this fragment, thirty nine DNA samples from different meatball shops were isolated and amplified, and then the PCR amplicon was digested by BseDI restriction enzyme to detect the presence of pork in meatballs. BseDI restriction enzyme was able to cleave porcine cytochrome b gene into two fragments (131 bp and 228 bp). Testing the meatballs from the local market showed that nine of twenty meatball shops in Yogyakarta region were detected to have pork contamination, but there was no pork contamination in meatball shops in Surabaya region. In conclusion, specific PCR amplification of cytochrome b gen and cleaved by BseDI restriction enzymes seems to be a powerful technique for the identification of pork presence in meatball because of its simplicity, specificity and sensitivity. Furthermore, pork contamination intended for commercial products of sausage, nugget, steak and meat burger can be checked. The procedure is also much cheaper than other methods based on PCR, immunodiffusion and other techniques that need expensive equipment. PMID:25178301

  18. Magnetic ordering in the frustrated J1 - J2 Ising chain candidate BaNd2O4

    SciTech Connect

    Aczel, Adam A.; Li, Ling; Garlea, Vasile O.; Yan, Jiaqiang; Weickert, Franziska; Jaime, M.; Maiorov, B.; Movshovich, R.; Civale, L.; Keppens, V.; Mandrus, D.

    2014-10-06

    The AR2O4 family (R = rare earth) has recently been attracting interest as a new series of frustrated magnets, with the magnetic R atoms forming zigzag chains running along the c axis. In this paper, we have investigated polycrystalline BaNd2O4 with a combination of magnetization, heat-capacity, and neutron powder diffraction measurements. Magnetic Bragg peaks are observed below TN = 1.7 K, and they can be indexed with a propagation vector of k = (0,1/2,1/2). The signal from magnetic diffraction is well described by long-range ordering of only one of the two types of Nd zigzag chains, with collinear up-up-down-down intrachain spin configurations (double Néel state). Furthermore, low-temperature magnetization and heat-capacity measurements reveal two magnetic-field-induced spin transitions at 2.75 and 4 T for T = 0.46 K. The high-field phase is paramagnetic, while the intermediate-field state may arise from a spin transition of the long-range ordered Nd chains. Finally, one possible candidate for the field-induced ordered state corresponds to an up-up-down intrachain spin configuration, as predicted for a classical J1-J2 Ising chain with a double Néel ground state in zero field.

  19. An Automated System for Generating Situation-Specific Decision Support in Clinical Order Entry from Local Empirical Data

    ERIC Educational Resources Information Center

    Klann, Jeffrey G.

    2011-01-01

    Clinical Decision Support is one of the only aspects of health information technology that has demonstrated decreased costs and increased quality in healthcare delivery, yet it is extremely expensive and time-consuming to create, maintain, and localize. Consequently, a majority of health care systems do not utilize it, and even when it is…

  20. LC8 dynein light chain (DYNLL1) binds to the C-terminal domain of ATM-interacting protein (ATMIN/ASCIZ) and regulates its subcellular localization

    SciTech Connect

    Rapali, Peter; Garcia-Mayoral, Maria Flor; Martinez-Moreno, Monica; Tarnok, Krisztian; Schlett, Katalin; Albar, Juan Pablo; Bruix, Marta; Nyitray, Laszlo; Rodriguez-Crespo, Ignacio

    2011-10-28

    Highlights: Black-Right-Pointing-Pointer We have screened a human library with dynein light chain DYNLL1 (DLC8) as bait. Black-Right-Pointing-Pointer Dynein light chain DYNLL1 binds to ATM-kinase interacting protein (ATMIN). Black-Right-Pointing-Pointer ATMIN has 17 SQ/TQ motifs, a motif frequently found in DYNLL1-binding partners. Black-Right-Pointing-Pointer The two proteins interact in vitro, with ATMIN displaying at least five binding sites. Black-Right-Pointing-Pointer The interaction of ATMIN and DYNNL1 in transfected cells can also be observed. -- Abstract: LC8 dynein light chain (now termed DYNLL1 and DYNLL2 in mammals), a dimeric 89 amino acid protein, is a component of the dynein multi-protein complex. However a substantial amount of DYNLL1 is not associated to microtubules and it can thus interact with dozens of cellular and viral proteins that display well-defined, short linear motifs. Using DYNLL1 as bait in a yeast two-hybrid screen of a human heart library we identified ATMIN, an ATM kinase-interacting protein, as a DYNLL1-binding partner. Interestingly, ATMIN displays at least 18 SQ/TQ motifs in its sequence and DYNLL1 is known to bind to proteins with KXTQT motifs. Using pepscan and yeast two-hybrid techniques we show that DYNLL1 binds to multiple SQ/TQ motifs present in the carboxy-terminal domain of ATMIN. Recombinant expression and purification of the DYNLL1-binding region of ATMIN allowed us to obtain a polypeptide with an apparent molecular mass in gel filtration close to 400 kDa that could bind to DYNLL1 in vitro. The NMR data-driven modelled complexes of DYNLL1 with two selected ATMIN peptides revealed a similar mode of binding to that observed between DYNLL1 and other peptide targets. Remarkably, co-expression of mCherry-DYNLL1 and GFP-ATMIN mutually affected intracellular protein localization. In GFP-ATMIN expressing-cells DNA damage induced efficiently nuclear foci formation, which was partly impeded by the presence of mCherry-DYNLL1

  1. A high-order finite-volume method for hyperbolic conservation laws on locally-refined grids

    SciTech Connect

    McCorquodale, Peter; Colella, Phillip

    2011-01-28

    We present a fourth-order accurate finite-volume method for solving time-dependent hyperbolic systems of conservation laws on Cartesian grids with multiple levels of refinement. The underlying method is a generalization of that in [5] to nonlinear systems, and is based on using fourth-order accurate quadratures for computing fluxes on faces, combined with fourth-order accurate Runge?Kutta discretization in time. To interpolate boundary conditions at refinement boundaries, we interpolate in time in a manner consistent with the individual stages of the Runge-Kutta method, and interpolate in space by solving a least-squares problem over a neighborhood of each target cell for the coefficients of a cubic polynomial. The method also uses a variation on the extremum-preserving limiter in [8], as well as slope flattening and a fourth-order accurate artificial viscosity for strong shocks. We show that the resulting method is fourth-order accurate for smooth solutions, and is robust in the presence of complex combinations of shocks and smooth flows.

  2. The Molecular Structure of the Liquid Ordered Phase

    NASA Astrophysics Data System (ADS)

    Lyman, Edward

    2014-03-01

    Molecular dynamics simulations reveal substructures within the liquid-ordered phase of lipid bilayers. These substructures, identified in a 10 μsec all-atom trajectory of liquid-ordered/liquid-disordered coexistence (Lo/Ld) , are composed of saturated hydrocarbon chains packed with local hexagonal order, and separated by interstitial regions enriched in cholesterol and unsaturated chains. Lipid hydrocarbon chain order parameters calculated from the Lo phase are in excellent agreement with 2H NMR measurements; the local hexagonal packing is also consistent with 1H-MAS NMR spectra of the Lo phase, NMR diffusion experiments, and small angle X-ray- and neutron scattering. The balance of cholesterol-rich to local hexagonal order is proposed to control the partitioning of membrane components into the Lo regions. The latter have been frequently associated with formation of so-called rafts, platforms in the plasma membranes of cells that facilitate interaction between components of signaling pathways.

  3. Pressure study of local tilts and their correlation to stripe order in single crystal La1.875Ba0.125CuO4

    NASA Astrophysics Data System (ADS)

    Fabbris, Gilberto; Hücker, Markus; Gu, Genda; Tranquada, John; Haskel, Daniel

    2012-02-01

    The strong Tc suppression in LaBaCuO at x=0.125 is widely believed to be related to formation of static stripes, at least partially driven by a strong electron-lattice coupling in a low temperature tetragonal (LTT) phase (Tranquada et al., Nature 375, 561 (1995)). A recent high-pressure experiment appears to challenge this view as it was observed that static stripe order persists to pressures higher than required to induce LTT to HTT transition (Hucker et al., PRL 104, 057004 (2010)). We carried out high-pressure La K-edge polarized XAFS measurements in LaBaCuO (x=0.125) single crystals in a diamond anvil cell to probe local CuO6 tilts. We observe that the local tilts remain LTT-like at high pressure, even though the macroscopic structure is HTT. The results suggest a significant order-disorder component to this pressure-induced phase transition, whereby the local LTT tilts remain present in the local scale but disorder over long range resulting in HTT symmetry seen by diffraction. The result may help explain why the stripe order is largely unaffected by the LTT to HTT pressure-induced transition. Work at Argonne (BNL) is supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357 (DE-AC02-98CH10886).

  4. The effect of non-local higher order stress to predict the nonlinear vibration behavior of carbon nanotube conveying viscous nanoflow

    NASA Astrophysics Data System (ADS)

    Mohammadimehr, M.; Mohammadi-Dehabadi, A. A.; Maraghi, Z. Khoddami

    2017-04-01

    In this research, the effect of non-local higher order stress on the nonlinear vibration behavior of carbon nanotube conveying viscous nanoflow resting on elastic foundation is investigated. Physical intuition reveals that increasing nanoscale stress leads to decrease the stiffness of nanostructure which firstly established by Eringen's non-local elasticity theory (previous nonlocal method) while many of papers have concluded otherwise at microscale based on modified couple stress, modified strain gradient theories and surface stress effect. The non-local higher order stress model (new nonlocal method) is used in this article that has been studied by few researchers in other fields and the results from the present study show that the trend of the new nonlocal method and size dependent effect including modified couple stress theory is the same. In this regard, the nonlinear motion equations are derived using a variational principal approach considering essential higher-order non-local terms. The surrounded elastic medium is modeled by Pasternak foundation to increase the stability of system where the fluid flow may cause system instability. Effects of various parameters such as non-local parameter, elastic foundation coefficient, and fluid flow velocity on the stability and dimensionless natural frequency of nanotube are investigated. The results of this research show that the small scale parameter based on higher order stress help to increase the natural frequency which has been approved by other small scale theories such as strain gradient theory, modified couple stress theory and experiments, and vice versa for previous nonlocal method. This study may be useful to measure accurately the vibration characteristics of nanotubes conveying viscous nanoflow and to design nanofluidic devices for detecting blood Glucose.

  5. TiO2 nanotube arrays for photocatalysis: Effects of crystallinity, local order, and electronic structure

    SciTech Connect

    Liu, Jing; Hosseinpour, Pegah M.; Luo, Si; Heiman, Don; Menon, Latika; Arena, Dario A.; Lewis, Laura H.

    2014-11-19

    To furnish insight into correlations of electronic and local structure and photoactivity, arrays of short and long TiO₂ nanotubes were synthesized by electrochemical anodization of Ti foil, followed by thermal treatment in O₂ (oxidizing), Ar (inert), and H₂ (reducing) environments. The physical and electronic structures of these nanotubes were probed with x-ray diffraction, scanning electron microscopy, and synchrotron-based x-ray absorption spectroscopy, and correlated with their photocatalytic properties. The photocatalytic activity of the nanotubes was evaluated by monitoring the degradation of methyl orange under UV-VIS light irradiation. Results show that upon annealing at 350 °C all as-anodized amorphous TiO₂ nanotube samples partially transform to the anatase structure, with variations in the degree of crystallinity and in the concentration of local defects near the nanotubes' surface (~5 nm) depending on the annealing conditions. Degradation of methyl orange was not detectable for the as-anodized TiO₂ nanotubes regardless of their length. The annealed long nanotubes demonstrated detectable catalytic activity, which was more significant with the H₂-annealed nanotubes than with the Ar- and O₂-annealed nanotube samples. This enhanced photocatalytic response of the H₂-annealed long nanotubes relative to the other samples is positively correlated with the presence of a larger concentration of lattice defects (such as Ti3+ and anticipated oxygen vacancies) and a slightly lower degree of crystallinity near the nanotube surface. These physical and electronic structural attributes impact the efficacy of visible light absorption; moreover, the increased concentration of surface defects is postulated to promote the generation of hydroxyl radicals and thus accelerate the photodegradation of the methyl orange. The information obtained from this study provides unique insight into the role of the near-surface electronic and defect structure

  6. Magnetic properties and local ordering during thermal annealing of amorphous Fe sub 75 Ni sub 5 B sub 15 Si sub 5 films

    SciTech Connect

    Oliver, S.A. ); Harris, V.G.; Vittoria, C. ); Elam, W.T.; Kim, K.H. ); Hamdeh, H.H.; Alhabash, M. )

    1991-11-15

    The evolution of magnetic properties and local atomic ordering during thermal annealing has been studied for amorphous Fe{sub 75}Ni{sub 5}B{sub 15}Si{sub 5} thin films. Resistivity, vibrating sample magnetometer (VSM), ferromagnetic resonance (FMR), extended x-ray absorption fine structure (EXAFS), and Moessbauer effect (ME) measurements were taken on samples annealed at various temperatures ranging to film crystallization. The as-deposited samples are in a close-packed structure with little short-range order. Samples annealed above 200 {degree}C show ordering of the boron shell, but no indication of long-range ordering. With the exception of the anisotropy and coercive fields, no change in the magnetic or microwave magnetic parameters is observed for these samples prior to crystallization. Samples annealed above 400 {degree}C show indications of crystallization for all measurements.

  7. The Local and Surface Structure of Ordered Mesoporous Carbons from Nitrogen Sorption, NEXAFS and Synchrotron Radiation Studies

    SciTech Connect

    Smith,M.; Lobo, R.

    2006-01-01

    Ordered mesoporous carbon materials were prepared by pyrolysis of sucrose and furfuryl alcohol templated in the ordered mesoporous silicate SBA-15. The structure of SBA-15 template was modified by changing the calcination temperature, we investigate the structural transformation of the silica template with calcination temperature using X-ray diffraction and nitrogen adsorption isotherms. SBA-15 calcined to 300 C has a total pore volume of 1.13 cm{sup 3}/g, a BET surface area of 1100 m2/g, and a pore spacing of 114 Angstroms; when calcined to 90 C the corresponding values are 0.40 cm{sup 3}/g, 330 m{sup 2}/g and 92.5 Angstroms. Despite marked differences in SBA-15 template structure, the pore size distribution of the ordered mesoporous carbons is more dependent on the choice of precursor than on SBA-15 pore geometry. The BET surface areas of ordered mesoporous carbons made from aqueous sucrose solutions (850-1050 m2/g) are independent of template geometry; while surface area of materials made from furfuryl alcohol (530-1190 m2/g) are a reflection of template geometry. Near-edge X-ray fine-structure (NEXAFS) spectroscopy reveal that the template-carbon interaction during the pyrolysis of sucrose-based carbons exerts a strong influence on the surface structure of final product, and that such effects are largely absent in the furfuryl alcohol-based materials. The pair-distribution function (PDF) calculated from high-energy synchrotron scattering measurements corroborates the NEXAFS results, yet also show that the template effect on the bulk carbon is minimal. Template compression acting in conjunction with hydrothermally induced effects exerted on the carbon during pyrolysis drives the resulting carbon to a more graphitic state.

  8. Local slope, hillslope length and upslope unstable area as 1st order controls on co-seismic landslide hazard.

    NASA Astrophysics Data System (ADS)

    Milledge, D.; Densmore, A. L.; Petley, D. N.; Bellugi, D. G.; Li, G.

    2015-12-01

    Many communities in mountainous areas have limited access to and/or understanding of co-seismic landslide hazard maps. Furthermore these maps rarely provide the information that a community seeks: Where is safest? How big could the landslide be? Geomorphic intuition suggests that: 1) on the ridges one is less likely to be hit by a landslide than elsewhere in the landscape; 2) hazard increases with the amount of upslope unstable area; 3) longer slopes contain more candidate landslides and are also capable of producing larger landslides thus they constitute a more severe hazard. These observations could help communities in siting infrastructure or making earthquake plans but have not, to our knowledge, been tested against past landslide inventories. Co-seismic landslide models make no attempt to predict landslide size and focus on initiation, ignoring the runout which is critical in the slope length control on hazard. Here we test our intuitive hypotheses using an inventory of co-seismic landslides from the 2008 Wenchuan earthquake. The inventory is mapped from high-resolution remote imagery using an automated algorithm and manual delineation and does not distinguish between source and runout zones. Discretizing the study area into 30 m cells we define landslide hazard as the probability that a cell is within a mapped landslide polygon (p(ls)). We find that p(ls) increases rapidly with increasing slope and upslope area. Locations with low local slope (<10˚) or upslope area (<900 m2/m) have p(ls) less than one third of the areal average. The joint p(ls) conditional on local slope and upslope area identifies long steep slopes as particularly hazardous and ridges (where slope and upslope area are both low) as particularly low hazard. Examining the slope lengths associated with each landslide in the inventory we find that hillslope length sets an upper limit on landslide size but that its influence on the detailed size distribution is more difficult to untangle. Finally

  9. TiO{sub 2} nanotube arrays for photocatalysis: Effects of crystallinity, local order, and electronic structure

    SciTech Connect

    Liu, Jing; Hosseinpour, Pegah M.; Lewis, Laura H.; Luo, Si; Heiman, Don; Menon, Latika; Arena, Dario A.

    2015-03-15

    To furnish insight into correlations of electronic and local structure and photoactivity, arrays of short and long TiO{sub 2} nanotubes were synthesized by electrochemical anodization of Ti foil, followed by thermal treatment in O{sub 2} (oxidizing), Ar (inert), and H{sub 2} (reducing) environments. The physical and electronic structures of these nanotubes were probed with x-ray diffraction, scanning electron microscopy, and synchrotron-based x-ray absorption spectroscopy, and correlated with their photocatalytic properties. The photocatalytic activity of the nanotubes was evaluated by monitoring the degradation of methyl orange under UV-VIS light irradiation. Results show that upon annealing at 350 °C all as-anodized amorphous TiO{sub 2} nanotube samples partially transform to the anatase structure, with variations in the degree of crystallinity and in the concentration of local defects near the nanotubes' surface (∼5 nm) depending on the annealing conditions. Degradation of methyl orange was not detectable for the as-anodized TiO{sub 2} nanotubes regardless of their length. However, the annealed long nanotubes demonstrated detectable catalytic activity, which was more significant with the H{sub 2}-annealed nanotubes than with the Ar- and O{sub 2}-annealed nanotube samples. This enhanced photocatalytic response of the H{sub 2}-annealed long nanotubes relative to the other samples is positively correlated with the presence of a larger concentration of lattice defects (such as Ti{sup 3+} and anticipated oxygen vacancies) and a slightly lower degree of crystallinity near the nanotube surface. These physical and electronic structural attributes impact the efficacy of visible light absorption; moreover, the increased concentration of surface defects is postulated to promote the generation of hydroxyl radicals and thus accelerate the photodegradation of the methyl orange. The information obtained from this study provides unique insight into the role of the near

  10. SU-E-I-91: Reproducibility in Prescribed Dose in AEC CT Scans Due to Table Height, Patient Size, and Localizer Acquisition Order

    SciTech Connect

    Winslow, J; Hurwitz, L; Christianson, O; Samei, E

    2014-06-01

    Purpose: In CT scanners, the automatic exposure control (AEC) tube current prescription depends on the acquired prescan localizer image(s). The purpose of this study was to quantify the effect that table height, patient size, and localizer acquisition order may have on the reproducibility in prescribed dose. Methods: Three phantoms were used for this study: the Mercury Phantom (comprises three tapered and four uniform regions of polyethylene 16, 23, 30, and 37 cm in diameter), acrylic sheets, and an adult anthropomorphic phantom. Phantoms were positioned per clinical protocol by our chief CT technologist or broader symmetry. Using a GE Discovery CT750HD scanner, a lateral (LAT) and posterior-anterior (PA) localizer was acquired for each phantom at different table heights. AEC scan acquisitions were prescribed for each combination of phantom, localizer orientation, and table height; the displayed volume CTDI was recorded for each. Results were analyzed versus table height. Results: For the two largest Mercury Phantom section scans based on the PA localizer, the percent change in volume CTDI from ideal were at least 20% lower and 35% greater for table heights 4 cm above and 4 cm below proper centering, respectively. For scans based on the LAT localizer, the percent change in volume CTDI from ideal were no greater than 12% different for 4 cm differences in table height. The properly centered PA and LAT localizer-based volume CTDI values were within 13% of each other. Conclusion: Since uncertainty in vertical patient positioning is inherently greater than lateral positioning and because the variability in dose exceeds any dose penalties incurred, the LAT localizer should be used to precisely and reproducibly deliver the intended amount of radiation prescribed by CT protocols. CT protocols can be adjusted to minimize the expected change in average patient dose.

  11. Effect of the local electric field on the formation of an ordered structure in porous anodic alumina

    NASA Astrophysics Data System (ADS)

    Lazarouk, S. K.; Katsuba, P. S.; Leshok, A. A.; Vysotskii, V. B.

    2015-09-01

    Experimental data and a model are presented, and the electric field that appears in porous alumina during electrochemical anodic oxidation of aluminum in electrolytes based on an aqueous solution of oxalic acid at a voltage of 90-250 V is calculated. It is found that the electric field in the layers with a porosity of 1-10% in growing alumina reaches 109-1010 V/m, which exceeds the electric strength of the material and causes microplasma patterns emitting visible light at the pore bottom, the self-organization of the structure of porous alumina, and the anisotropy of local porous anodizing. Moreover, other new effects are to be expected during aluminum anodizing under the conditions that ensure a high electric field inside the barrier layer of porous oxide.

  12. [Why must we ‘master’ trust between all parties, in order to cultivate a process of sustainable local development?].

    PubMed

    Decoster, Dominique-Paule

    2014-03-01

    A sustainable territorial development process represents a society characterized by its uniqueness to the territory of implementation. This notion of territory constitutes a fact of human nature, the development of which integrates collective and individual wellbeing through an intersectoral and multidisciplinary process. When carrying out joint projects, the partnership dynamic can transform interpersonal relationships and encourage the development of trust at the very core of the sustainable local development process. This trust enables the creation of a collective territorial intelligence, based on individual and sectoral knowledge and on know-how that form a shared, intangible heritage for each of the stakeholders in the sustainable territorial development process; however, as a fact of human nature, this trust remains fragile.

  13. Enhanced detection sensitivity of higher-order vibrational modes of gold nanodisks on top of a GaN nanorod array through localized surface plasmons

    NASA Astrophysics Data System (ADS)

    Yang, Szu-Chi; Wei, Pei-Kuen; Hsiao, Hui-Hsin; Mante, Pierre-Adrien; Huang, Yu-Ru; Chen, I.-Ju; Chang, Hung-Chun; Sun, Chi-Kuang

    2014-11-01

    We report a method that enables the excitation of localized surface plasmons (LSPs) in a gold nanodisk array by placing each nanodisk on top of a GaN nanorod. When the rod length was much longer than the plasmon penetration depth inside the nanorod, the plasmonic field was found to be localized, and coupling between neighboring gold nanodisks was eliminated. The interaction between LSPs and acoustic vibrations in gold nanodisks was then investigated. Owing to the strong localization of the plasmonic field, weak, higher-order vibrational modes of gold nanodisk could be optically observed. Furthermore, such an LSP-based acoustic sensor could be operated at any angle of incident light. Our study not only provides an approach to excite LSPs in high-density metallic arrays, but also opens one of the possible solutions for the development of highly sensitive sub-terahertz hypersonic sensors with high angle tolerance of incident light.

  14. Seismic inversion with generalized Radon transform based on local second-order approximation of scattered field in acoustic media

    NASA Astrophysics Data System (ADS)

    Ouyang, Wei; Mao, Weijian; Li, Xuelei; Li, Wuqun

    2014-08-01

    Sound velocity inversion problem based on scattering theory is formulated in terms of a nonlinear integral equation associated with scattered field. Because of its nonlinearity, in practice, linearization algorisms (Born/single scattering approximation) are widely used to obtain an approximate inversion solution. However, the linearized strategy is not congruent with seismic wave propagation mechanics in strong perturbation (heterogeneous) medium. In order to partially dispense with the weak perturbation assumption of the Born approximation, we present a new approach from the following two steps: firstly, to handle the forward scattering by taking into account the second-order Born approximation, which is related to generalized Radon transform (GRT) about quadratic scattering potential; then to derive a nonlinear quadratic inversion formula by resorting to inverse GRT. In our formulation, there is a significant quadratic term regarding scattering potential, and it can provide an amplitude correction for inversion results beyond standard linear inversion. The numerical experiments demonstrate that the linear single scattering inversion is only good in amplitude for relative velocity perturbation () of background media up to 10 %, and its inversion errors are unacceptable for the perturbation beyond 10 %. In contrast, the quadratic inversion can give more accurate amplitude-preserved recovery for the perturbation up to 40 %. Our inversion scheme is able to manage double scattering effects by estimating a transmission factor from an integral over a small area, and therefore, only a small portion of computational time is added to the original linear migration/inversion process.

  15. Rotation during lifting tasks: effects of rotation frequency and task order on localized muscle fatigue and performance.

    PubMed

    Horton, Leanna M; Nussbaum, Maury A; Agnew, Michael J

    2015-01-01

    Though widely considered to reduce the risk of work-related musculoskeletal disorders, there is limited evidence suggesting that rotating between tasks is effective in doing so. The purpose of the current study was to quantify the effects of rotation and parameters of rotation (frequency and task order) on muscle fatigue and performance. This was done using a simulated lifting task, with rotation between two levels of loading of the same muscle groups. Twelve participants completed six experimental sessions during which repetitive box lifting was performed for one hour either with or without rotation. When rotation was present, it occurred every 15 minutes or every 30 minutes and was between two load levels (box weights). Rotation reduced fatigue and cardiovascular demand compared to the heavier load without rotation, with a mean reduction of ∼33% in perceived discomfort and a ∼17% reduction in percentage of heart rate reserve. Further, rotation increased fatigue and cardiovascular demand compared to the lighter load without rotation, with a mean increase of ∼34% perceived discomfort and a ∼19% increase in percentage of heart rate reserve. Neither rotation frequency nor task order had definitive effects, though maximum discomfort ratings were nearly 20% higher when starting with the lighter load task. These parameters of rotation should be further evaluated under more realistic task conditions.

  16. Why does Steady-State Magnetic Reconnection have a Maximum Local Rate of Order 0.1?

    NASA Astrophysics Data System (ADS)

    Liu, Yi-Hsin; Hesse, M.; Guo, F.; Daughton, W.; Li, H.; Cassak, P. A.; Shay, M. A.

    2017-02-01

    Simulations suggest collisionless steady-state magnetic reconnection of Harris-type current sheets proceeds with a rate of order 0.1, independent of dissipation mechanism. We argue this long-standing puzzle is a result of constraints at the magnetohydrodynamic (MHD) scale. We predict the reconnection rate as a function of the opening angle made by the upstream magnetic fields, finding a maximum reconnection rate close to 0.2. The predictions compare favorably to particle-in-cell simulations of relativistic electron-positron and nonrelativistic electron-proton reconnection. The fact that simulated reconnection rates are close to the predicted maximum suggests reconnection proceeds near the most efficient state allowed at the MHD scale. The rate near the maximum is relatively insensitive to the opening angle, potentially explaining why reconnection has a similar fast rate in differing models.

  17. Focusing of the lowest-order antisymmetric Lamb mode behind a gradient-index acoustic metalens with local resonators

    NASA Astrophysics Data System (ADS)

    Zhao, Jinfeng; Bonello, Bernard; Boyko, Olga

    2016-05-01

    We have investigated the focusing of the lowest-order antisymmetric Lamb mode (A0) behind a positive gradient-index (GRIN) acoustic metalens consisting of air holes drilled in a silicon plate with silicon pillars erected on one face of the lens. We have analyzed the focusing in the near field as the result of the coupling between the flexural resonant mode of the pillars and the vibration mode of the air/silicon phononic crystal. We highlight the role played by the polarization coherence between the resonant mode and the vibration of the plate. We demonstrate both numerically and experimentally the focusing behind the lens over a spot less than half a wavelength, paving a way for performance of acoustic lenses beyond the diffraction limit. Our findings can be easily extended to other types of elastic wave.

  18. Investigation of the linear and second-order nonlinear optical properties of molecular crystals within the local field theory.

    PubMed

    Seidler, Tomasz; Stadnicka, Katarzyna; Champagne, Benoît

    2013-09-21

    In this paper it is shown that modest calculations combining first principles evaluations of the molecular properties with electrostatic interaction schemes to account for the crystal environment effects are reliable for predicting and interpreting the experimentally measured electric linear and second-order nonlinear optical susceptibilities of molecular crystals within the experimental error bars. This is illustrated by considering two molecular crystals, namely: 2-methyl-4-nitroaniline and 4-(N,N-dimethylamino)-3-acetamidonitrobenzene. Three types of surrounding effects should be accounted for (i) the polarization due to the surrounding molecules, described here by static electric fields originating from their electric dipoles or charge distributions, (ii) the intermolecular interactions, which affect the geometry and particularly the molecular conformation, and (iii) the screening of the external electric field by the constitutive molecules. This study further highlights the role of electron correlation on the linear and nonlinear responses of molecular crystals and the challenge of describing frequency dispersion.

  19. Local ordering and magnetism in Ga{sub 0.9}Fe{sub 3.1}N

    SciTech Connect

    Burghaus, Jens; Sougrati, Moulay T.; Moechel, Anne; Houben, Andreas; Hermann, Raphael P.; Dronskowski, Richard

    2011-09-15

    Prior investigations of the ternary nitride series Ga{sub 1-x}Fe{sub 3+x}N (0{<=}x{<=}1) have indicated a transition from ferromagnetic {gamma}'-Fe{sub 4}N to antiferromagnetic 'GaFe{sub 3}N'. The ternary nitride 'GaFe{sub 3}N' has been magnetically and spectroscopically reinvestigated in order to explore the weakening of the ferromagnetic interactions through the gradual incorporation of gallium into {gamma}'-Fe{sub 4}N. A hysteretic loop at RT reveals the presence of a minority phase of only 0.1-0.2 at%, in accord with the sound two-step synthesis. The composition of the gallium-richest phase 'GaFe{sub 3}N' was clarified by Prompt Gamma-ray Activation Analysis and leads to the berthollide formula Ga{sub 0.91(1)}Fe{sub 3.09(10)}N{sub 1.05(7)}. Magnetic measurements indicate a transition around 8 K, further supported by Moessbauer spectral data. The weakening of the ferromagnetic coupling through an increasing gallium concentration is explained by a simple Stoner argument. In Ga{sub 0.9}Fe{sub 3.1}N, the presence of iron on the gallium site affects the magnetism by the formation of 13-atom iron clusters. - Graphical Abstract: The crystal structure of GaFe{sub 3}N with green nitrogen atoms in the very center, red iron atoms at the face centers, and gray gallium atoms at the corner positions. Highlights: > Almost phase-pure synthesis of Ga{sub 0.9}Fe{sub 3.1}N. > Prompt gamma-ray activation analysis yields precise composition. > Magnetic ordering of the facial Fe atoms at the lowest temperatures. > Moessbauer spectroscopy suggests percolation or RKKY-type interaction. > Fe{sub 13} clusters due to berthollide character.

  20. Doping Scheme of Semiconducting Atomic Chains

    NASA Technical Reports Server (NTRS)

    Toshishige, Yamada; Saini, Subhash (Technical Monitor)

    1998-01-01

    Atomic chains, precise structures of atomic scale created on an atomically regulated substrate surface, are candidates for future electronics. A doping scheme for intrinsic semiconducting Mg chains is considered. In order to suppress the unwanted Anderson localization and minimize the deformation of the original band shape, atomic modulation doping is considered, which is to place dopant atoms beside the chain periodically. Group I atoms are donors, and group VI or VII atoms are acceptors. As long as the lattice constant is long so that the s-p band crossing has not occurred, whether dopant atoms behave as donors or acceptors is closely related to the energy level alignment of isolated atomic levels. Band structures are calculated for Br-doped (p-type) and Cs-doped (n-type) Mg chains using the tight-binding theory with universal parameters, and it is shown that the band deformation is minimized and only the Fermi energy position is modified.

  1. Long-range magnetic order and interchain interactions in the S=2 chain system MnCl3 (bpy)

    SciTech Connect

    Fishman, Randy S.; Shinozaki, Shin-ichi; Okutani, Akira; Yoshizawa, Daichi; Kida, Takanori; Hagiwara, Masayuki; Meisel, Mark W.

    2016-09-28

    Here, a compound with very weakly interacting chains, MnCl3(bpy), has attracted a great deal of attention as a possible S=2 Haldane chain. However, long-range magnetic order of the chains prevents the Haldane gap from developing below 11.5 K. Based on a four-sublattice model, a description of the antiferromagnetic resonance (AFMR) spectrum up to frequencies of 1.5 THz and magnetic fields up to 50 T indicates that the interchain coupling is indeed quite small but that the Dzaloshinskii-Moriya interaction produced by broken inversion symmetry is substantial (0.12 meV). In addition, the antiferromagnetic, nearest-neighbor interaction within each chain (3.3 meV) is significantly stronger than previously reported. The excitation spectrum of this S=2 compound is well described by a 1/S expansion about the classical limit.

  2. Localization-delocalization in aperiodic systems

    NASA Astrophysics Data System (ADS)

    Kroon, Lars; Lennholm, Erik; Riklund, Rolf

    2002-09-01

    The question of localization in a one-dimensional tight-binding model with aperiodicity given by substitutions is discussed. Since the localization properties of the well-known Rudin-Shapiro chain is still far from well understood, partly due to the absence of rigorous analytical results, we introduce a sequence that has several features in common with the Rudin-Shapiro sequence. We derive a trace map for this system and prove analytically that the electron spectrum is singular continuous. Despite the extended (non-normalizable) nature of the corresponding wave functions, the states show strong localization for finite approximations of the chain. Similar localization properties are found for the Rudin-Shapiro chain, where earlier results have indicated a pure point spectrum. We compare the properties for two other physical systems, ordered according to the two discussed sequences; stationary electron transmission is studied through finite chains using a dynamical map, optical properties of dielectric multilayer structures are investigated.

  3. Elucid—exploring the local universe with the reconstructed initial density field. I. Hamiltonian Markov chain Monte Carlo method with particle mesh dynamics

    SciTech Connect

    Wang, Huiyuan; Mo, H. J.; Yang, Xiaohu; Lin, W. P.; Jing, Y. P.

    2014-10-10

    Simulating the evolution of the local universe is important for studying galaxies and the intergalactic medium in a way free of cosmic variance. Here we present a method to reconstruct the initial linear density field from an input nonlinear density field, employing the Hamiltonian Markov Chain Monte Carlo (HMC) algorithm combined with Particle-mesh (PM) dynamics. The HMC+PM method is applied to cosmological simulations, and the reconstructed linear density fields are then evolved to the present day with N-body simulations. These constrained simulations accurately reproduce both the amplitudes and phases of the input simulations at various z. Using a PM model with a grid cell size of 0.75 h {sup –1} Mpc and 40 time steps in the HMC can recover more than half of the phase information down to a scale k ∼ 0.85 h Mpc{sup –1} at high z and to k ∼ 3.4 h Mpc{sup –1} at z = 0, which represents a significant improvement over similar reconstruction models in the literature, and indicates that our model can reconstruct the formation histories of cosmic structures over a large dynamical range. Adopting PM models with higher spatial and temporal resolutions yields even better reconstructions, suggesting that our method is limited more by the availability of computer resource than by principle. Dynamic models of structure evolution adopted in many earlier investigations can induce non-Gaussianity in the reconstructed linear density field, which in turn can cause large systematic deviations in the predicted halo mass function. Such deviations are greatly reduced or absent in our reconstruction.

  4. Polarizabilities and second hyperpolarizabilities of hydrogen chains using the spin-component-scaled Møller-Plesset second-order method

    NASA Astrophysics Data System (ADS)

    Champagne, Benoît; Kirtman, Bernard

    Static longitudinal polarizabilities (α) and second hyperpolarizabilities (γ) of model H2 chains have been calculated at different ab initio levels to address the performance of the recently proposed spin-component-scaled MP2 (SCS-MP2) method (Grimme, J. Chem Phys 2003, 118, 9095). For both α and γ, the SCS-MP2 method improves over the MP2 results in comparison with reference values evaluated at the CCSD(T) level. Differences from the reference are in the range of 4-6% for α and 1-4% for γ. In the case of γ, the SCS-MP2 scheme improves not only over MP2 but also MP4 and CCSD. Further studies are needed on π-conjugated systems to evaluate the generality of these results.

  5. Aspect-ratio driven evolution of high-order resonant modes and near-field distributions in localized surface phonon polariton nanostructures

    PubMed Central

    Ellis, Chase T.; Tischler, Joseph G.; Glembocki, Orest J.; Bezares, Francisco J.; Giles, Alexander J.; Kasica, Richard; Shirey, Loretta; Owrutsky, Jeffrey C.; Chigrin, Dmitry N.; Caldwell, Joshua D.

    2016-01-01

    Polar dielectrics have garnered much attention as an alternative to plasmonic metals in the mid- to long-wave infrared spectral regime due to their low optical losses. As such, nanoscale resonators composed of these materials demonstrate figures of merit beyond those achievable in plasmonic equivalents. However, until now, only low-order, phonon-mediated, localized polariton resonances, known as surface phonon polaritons (SPhPs), have been observed in polar dielectric optical resonators. In the present work, we investigate the excitation of 16 distinct high-order, multipolar, localized surface phonon polariton resonances that are optically excited in rectangular pillars etched into a semi-insulating silicon carbide substrate. By elongating a single pillar axis we are able to significantly modify the far- and near-field properties of localized SPhP resonances, opening the door to realizing narrow-band infrared sources with tailored radiation patterns. Such control of the near-field behavior of resonances can also impact surface enhanced infrared optical sensing, which is mediated by polarization selection rules, as well as the morphology and strength of resonator hot spots. Furthermore, through the careful choice of polar dielectric material, these results can also serve as the guiding principles for the generalized design of optical devices that operate from the mid- to far-infrared. PMID:27622525

  6. Event-chain Monte Carlo for classical continuous spin models

    NASA Astrophysics Data System (ADS)

    Michel, Manon; Mayer, Johannes; Krauth, Werner

    2015-10-01

    We apply the event-chain Monte Carlo algorithm to classical continuum spin models on a lattice and clarify the condition for its validity. In the two-dimensional XY model, it outperforms the local Monte Carlo algorithm by two orders of magnitude, although it remains slower than the Wolff cluster algorithm. In the three-dimensional XY spin glass model at low temperature, the event-chain algorithm is far superior to the other algorithms.

  7. Local magnetic behavior across the first order phase transition in La(Fe0.9Co0.015Si0.085)13 magneto caloric compound

    NASA Astrophysics Data System (ADS)

    Bennati, C.; Laviano, F.; Durin, G.; Olivetti, E. S.; Basso, V.; Ghigo, G.; Kuepferling, M.

    2016-02-01

    We visualize, with a magneto optical imaging technique with indicator film, the local magnetic response of the compound La(Fe0.9Co0.015Si0.085)13 during its first order magneto structural transition. The technique allowed us by comparing the stray fields of the main magneto caloric phase and of secondary phases present in the sample to obtain the magnetic behavior of each phase above and below the Curie temperature with respect to the surrounds. Computing the change in the total magnetic flux, when the sample crosses the Curie point, both in cooling and heating, we are able to correlate the average thermal hysteresis of the transition with the local magnetic properties at single sites and analyze the influence of defects on the transition dynamics.

  8. New Insights into Chain Order Dynamics and Structural Development in Sulfur-Vulcanized Natural Rubber Latex using Multiple Quantum NMR and Synchrotron X-Ray Diffraction

    NASA Astrophysics Data System (ADS)

    Che, Justin; Toki, Shigeyuki; Valentin, Juan; Brasero, Justo; Rong, Lixia; Hsiao, Benjamin S.

    2012-02-01

    Network structure, chain dynamics, and structural development in sulfur-vulcanized natural rubber latex were studied by Multiple-Quantum (MQ) NMR and synchrotron x-ray scattering. Three important processes that can influence rubber network structure and its overall mechanical properties were the main focus and analyzed by both of these techniques: pre-vulcanization, drying, and post-vulcanization. MQ NMR experiments can provide quantitative information regarding networks at very small length scales, including network defects, number of cross-links, and spatial distribution of cross-links. Structural development in natural rubber was studied under uniaxial deformation by in-situ synchrotron x-ray diffraction, which can provide information on network structures at much larger length scales. Molecular orientation and strain-induced crystallization was analyzed by both stress-strain relations and wide-angle x-ray diffraction (WAXD). The morphology of the latex rubber particle during deformation was analyzed by small-angle x-ray scattering (SAXS). The combination of these techniques can provide a considerable amount of information regarding rubber network structure.

  9. A cell-local finite difference discretization of the low-order quasidiffusion equations for neutral particle transport on unstructured quadrilateral meshes

    SciTech Connect

    Wieselquist, William A.; Anistratov, Dmitriy Y.; Morel, Jim E.

    2014-09-15

    We present a quasidiffusion (QD) method for solving neutral particle transport problems in Cartesian XY geometry on unstructured quadrilateral meshes, including local refinement capability. Neutral particle transport problems are central to many applications including nuclear reactor design, radiation safety, astrophysics, medical imaging, radiotherapy, nuclear fuel transport/storage, shielding design, and oil well-logging. The primary development is a new discretization of the low-order QD (LOQD) equations based on cell-local finite differences. The accuracy of the LOQD equations depends on proper calculation of special non-linear QD (Eddington) factors from a transport solution. In order to completely define the new QD method, a proper discretization of the transport problem is also presented. The transport equation is discretized by a conservative method of short characteristics with a novel linear approximation of the scattering source term and monotonic, parabolic representation of the angular flux on incoming faces. Analytic and numerical tests are used to test the accuracy and spatial convergence of the non-linear method. All tests exhibit O(h{sup 2}) convergence of the scalar flux on orthogonal, random, and multi-level meshes.

  10. Magnetizability and rotational g tensors for density fitted local second-order Møller-Plesset perturbation theory using gauge-including atomic orbitals.

    PubMed

    Loibl, Stefan; Schütz, Martin

    2014-07-14

    In this paper, we present theory and implementation of an efficient program for calculating magnetizabilities and rotational g tensors of closed-shell molecules at the level of local second-order Møller-Plesset perturbation theory (MP2) using London orbitals. Density fitting is employed to factorize the electron repulsion integrals with ordinary Gaussians as fitting functions. The presented program for the calculation of magnetizabilities and rotational g tensors is based on a previous implementation of NMR shielding tensors reported by S. Loibl and M. Schütz [J. Chem. Phys. 137, 084107 (2012)]. Extensive test calculations show (i) that the errors introduced by density fitting are negligible, and (ii) that the errors of the local approximation are still rather small, although larger than for nuclear magnetic resonance (NMR) shielding tensors. Electron correlation effects for magnetizabilities are tiny for most of the molecules considered here. MP2 appears to overestimate the correlation contribution of magnetizabilities such that it does not constitute an improvement over Hartree-Fock (when comparing to higher-order methods like CCSD(T)). For rotational g tensors the situation is different and MP2 provides a significant improvement in accuracy over Hartree-Fock. The computational performance of the new program was tested for two extended systems, the larger comprising about 2200 basis functions. It turns out that a magnetizability (or rotational g tensor) calculation takes about 1.5 times longer than a corresponding NMR shielding tensor calculation.

  11. Correlation between dynamic slowing down and local icosahedral ordering in undercooled liquid Al{sub 80}Ni{sub 20} alloy

    SciTech Connect

    Jakse, N.; Pasturel, A.

    2015-08-28

    We use ab initio molecular dynamics simulations to study the correlation between the local ordering and the dynamic properties of liquid Al{sub 80}Ni{sub 20} alloy upon cooling. Our results evidence a huge increase of local icosahedral ordering (ISRO) in the undercooled regime which is more developed around Ni than Al atoms. We show that ISRO has a strong impact on self-diffusion coefficients of both species and is at the origin of their crossover from Arrhenius to non-Arrhenius behavior around a crossover temperature T{sub X} = 1000 K, located in the undercooled region. We also clearly identify that this temperature corresponds to the development of dynamic heterogeneities and to the breakdown of the Stokes-Einstein relation. At temperatures below this crossover, we find that the behavior of the diffusion and relaxation dynamics is mostly incompatible with predictions of the mode-coupling theory. Finally, an analysis of the van Hove function indicates that the crossover temperature T{sub X} marks the onset of a change in the diffusion mechanism from a normal flow to an activated process with hopping. From these results, the glass-forming ability of the alloy is discussed.

  12. NMR shielding tensors for density fitted local second-order Møller-Plesset perturbation theory using gauge including atomic orbitals.

    PubMed

    Loibl, Stefan; Schütz, Martin

    2012-08-28

    An efficient method for the calculation of nuclear magnetic resonance (NMR) shielding tensors is presented, which treats electron correlation at the level of second-order Mo̸ller-Plesset perturbation theory. It uses spatially localized functions to span occupied and virtual molecular orbital spaces, respectively, which are expanded in a basis of gauge including atomic orbitals (GIAOs or London atomic orbitals). Doubly excited determinants are restricted to local subsets of the virtual space and pair energies with an interorbital distance beyond a certain threshold are omitted. Furthermore, density fitting is employed to factorize the electron repulsion integrals. Ordinary Gaussians are employed as fitting functions. It is shown that the errors in the resulting NMR shielding constant, introduced (i) by the local approximation and (ii) by density fitting, are very small or even negligible. The capabilities of the new program are demonstrated by calculations on some extended molecular systems, such as the cyclobutane pyrimidine dimer photolesion with adjacent nucleobases in the native intrahelical DNA double strand (ATTA sequence). Systems of that size were not accessible to correlated ab initio calculations of NMR spectra before. The presented method thus opens the door to new and interesting applications in this area.

  13. In situ Fourier transform-infrared internal reflection spectroscopic analysis of hydrocarbon chain ordering of surfactants adsorbed at mineral oxide surfaces

    NASA Astrophysics Data System (ADS)

    Cross, William Murray

    The adsorption of surfactants at mineral oxide surfaces was investigated by in situ Fourier transform infrared internal reflection spectroscopy (FT-IR/IRS), and contact angle goniometry. FT-IR/IRS was used to determine both adsorption isotherms and the enthalpy of adsorption. Furthermore, the conformation and orientation of the hydrocarbon chain of SDS adsorbed at a sapphire internal reflection element (IRE) were determined. Contact angle goniometry was used to measure the effect of the surface phase of the surfactant on the hydrophobic character of sapphire surfaces in aqueous solutions. For SDS adsorbed by sapphire, in situ FT-IR/IRS experiments indicate that a surface phase transition occurs at an adsorption density of 2 to 3 x 10-10 mol/cm2 for both pD 2.9 and 6.9. This transition is characterized by a two to four wavenumber shift in the position of the asymmetric -CH2 stretching band. Based on solution spectroscopy studies, the surface phase was found to be similar to solution phase micelles and liquid crystals for adsorption densities less than the adsorption density of the surface phase transition. Whereas for adsorption densities in excess of the adsorption density of the surface phase transition, the surface phase resembled a solution phase coagel species. It was also found that the contact angle of an air bubble at the sapphire surface exhibited a sharp decrease at the adsorption density corresponding to the surface phase transition The effect of temperature on adsorption and phase behavior of SDS at the sapphire IRE surface was also determined. It was shown that a surface phase transition similar to that discussed occurred at approximately 298 K. The adsorption reaction was found to be exothermic, with a heat of adsorption of --1.3 kcal/mole for adsorption densities less than the adsorption density of the surface phase transition at 298 K and --4.1 kcal/mole for adsorption densities greater than the adsorption density of the surface phase transition

  14. Doping Scheme in Atomic Chain Electronics

    NASA Technical Reports Server (NTRS)

    Toshishige, Yamada

    1997-01-01

    Due to the dramatic reduction in MOS size, there appear many unwanted effects. In these small devices, the number of dopant atoms in the channel is not macroscopic and electrons may suffer significantly different scattering from device to device since the spatial distribution of dopant atoms is no longer regarded as continuous. This prohibits integration, while it is impossible to control such dopant positions within atomic scale. A fundamental solution is to create electronics with simple but atomically precise structures, which could be fabricated with recent atom manipulation technology. All the constituent atoms are placed as planned, and then the device characteristics are deviation-free, which is mandatory for integration. Atomic chain electronics belongs to this category. Foreign atom chains or arrays form devices, and they are placed on the atomically flat substrate surface. We can design the band structure and the resultant Fermi energy of these structures by manipulating the lattice constant. Using the tight-binding theory with universal parameters, it has been predicted that isolated Si chains and arrays are metallic, Mg chains are insulating, and Mg arrays have metallic and insulating phases [1]. The transport properties along a metallic chain have been studied, emphasizing the role of the contact to electrodes [2]. For electronic applications, it is essential to establish a method to dope a semiconducting chain, which is to control the Fermi energy position without altering the original band structure. If we replace some of the chain atoms with dopant atoms randomly, the electrons will see random potential along die chain and will be localized strongly in space (Anderson localization). However, if we replace periodically, although the electrons can spread over the chain, there will generally appear new bands and band gaps reflecting the new periodicity of dopant atoms. This will change the original band structure significantly. In order to overcome

  15. Real-space localization and quantification of hole distribution in chain-ladder Sr3Ca11Cu24O41 superconductor

    PubMed Central

    Bugnet, Matthieu; Löffler, Stefan; Hawthorn, David; Dabkowska, Hanna A.; Luke, Graeme M.; Schattschneider, Peter; Sawatzky, George A.; Radtke, Guillaume; Botton, Gianluigi A.

    2016-01-01

    Understanding the physical properties of the chain-ladder Sr3Ca11Cu24O41 hole-doped superconductor has been precluded by the unknown hole distribution among chains and ladders. We use electron energy-loss spectrometry (EELS) in a scanning transmission electron microscope (STEM) at atomic resolution to directly separate the contributions of chains and ladders and to unravel the hole distribution from the atomic scale variations of the O-K near-edge structures. The experimental data unambiguously demonstrate that most of the holes lie within the chain layers. A quantitative interpretation supported by inelastic scattering calculations shows that about two holes are located in the ladders, and about four holes in the chains, shedding light on the electronic structure of Sr3Ca11Cu24O41. Combined atomic resolution STEM-EELS and inelastic scattering calculations is demonstrated as a powerful approach toward a quantitative understanding of the electronic structure of cuprate superconductors, offering new possibilities for elucidating their physical properties. PMID:27051872

  16. Time-Accurate Local Time Stepping and High-Order Time CESE Methods for Multi-Dimensional Flows Using Unstructured Meshes

    NASA Technical Reports Server (NTRS)

    Chang, Chau-Lyan; Venkatachari, Balaji Shankar; Cheng, Gary

    2013-01-01

    With the wide availability of affordable multiple-core parallel supercomputers, next generation numerical simulations of flow physics are being focused on unsteady computations for problems involving multiple time scales and multiple physics. These simulations require higher solution accuracy than most algorithms and computational fluid dynamics codes currently available. This paper focuses on the developmental effort for high-fidelity multi-dimensional, unstructured-mesh flow solvers using the space-time conservation element, solution element (CESE) framework. Two approaches have been investigated in this research in order to provide high-accuracy, cross-cutting numerical simulations for a variety of flow regimes: 1) time-accurate local time stepping and 2) highorder CESE method. The first approach utilizes consistent numerical formulations in the space-time flux integration to preserve temporal conservation across the cells with different marching time steps. Such approach relieves the stringent time step constraint associated with the smallest time step in the computational domain while preserving temporal accuracy for all the cells. For flows involving multiple scales, both numerical accuracy and efficiency can be significantly enhanced. The second approach extends the current CESE solver to higher-order accuracy. Unlike other existing explicit high-order methods for unstructured meshes, the CESE framework maintains a CFL condition of one for arbitrarily high-order formulations while retaining the same compact stencil as its second-order counterpart. For large-scale unsteady computations, this feature substantially enhances numerical efficiency. Numerical formulations and validations using benchmark problems are discussed in this paper along with realistic examples.

  17. DOS cones along atomic chains

    NASA Astrophysics Data System (ADS)

    Kwapiński, Tomasz

    2017-03-01

    The electron transport properties of a linear atomic chain are studied theoretically within the tight-binding Hamiltonian and the Green’s function method. Variations of the local density of states (DOS) along the chain are investigated. They are crucial in scanning tunnelling experiments and give important insight into the electron transport mechanism and charge distribution inside chains. It is found that depending on the chain parity the local DOS at the Fermi level can form cone-like structures (DOS cones) along the chain. The general condition for the local DOS oscillations is obtained and the linear behaviour of the local density function is confirmed analytically. DOS cones are characterized by a linear decay towards the chain which is in contrast to the propagation properties of charge density waves, end states and Friedel oscillations in one-dimensional systems. We find that DOS cones can appear due to non-resonant electron transport, the spin–orbit scattering or for chains fabricated on a substrate with localized electrons. It is also shown that for imperfect chains (e.g. with a reduced coupling strength between two neighboring sites) a diamond-like structure of the local DOS along the chain appears.

  18. Acyl chain orientational order in large unilamellar vesicles: comparison with multilamellar liposomes: a 2H and 31P nuclear magnetic resonance study.

    PubMed Central

    Fenske, D B; Cullis, P R

    1993-01-01

    Large unilamellar vesicles (LUVs) composed of 1-[2H31]palmitoyl-2-oleoyl phosphatidylcholine (POPC-d31), with diameters of approximately 117 +/- 31 and 180 +/- 44 nm, were prepared by extrusion through polycarbonate filters with pore sizes of 0.1 and 0.2 microns, respectively. The 2H nuclear magnetic resonance (NMR) spectra obtained at 21 degrees C contain two components: a broad component (approximately 17 kHz linewidth) corresponding to the methylene groups and a narrower component originating from the methyl groups. Spectra with increasing powder pattern characteristics were obtained by reducing the rate of phospholipid reorientations by addition of glycerol (to increase the solvent viscosity) and by lowering the temperature. Full powder spectra, characteristic of liquid-crystalline bilayers, were obtained for both LUV samples at 0 degrees C in the presence of 50 wt% glycerol. Individual quadrupolar splittings were not resolved in these spectra, due to broader linewidths in the LUVs, which have significantly shorter values for spin-spin relaxation time T2 measured from the decay of the quadrupolar echo (90 microseconds) than the multilmellar vesicles (MLVs; 540 microseconds). Smoothed order parameter profiles (OPPs) were obtained for these samples by integration of the dePaked spectra. The OPPs were very similar to the OPP of POPC-d31 MLVs in 50 wt% glycerol at the same temperature, indicating that orientational order in MLVs and LUVs with a diameter of > or = 100 nm is essentially the same. The presence of 80 wt% glycerol was found to have a disordering effect on the vesicles. PMID:8324185

  19. High order finite volume methods on wavelet-adapted grids with local time-stepping on multicore architectures for the simulation of shock-bubble interactions

    NASA Astrophysics Data System (ADS)

    Hejazialhosseini, Babak; Rossinelli, Diego; Bergdorf, Michael; Koumoutsakos, Petros

    2010-11-01

    We present a space-time adaptive solver for single- and multi-phase compressible flows that couples average interpolating wavelets with high-order finite volume schemes. The solver introduces the concept of wavelet blocks, handles large jumps in resolution and employs local time-stepping for efficient time integration. We demonstrate that the inherently sequential wavelet-based adaptivity can be implemented efficiently in multicore computer architectures using task-based parallelism and introducing the concept of wavelet blocks. We validate our computational method on a number of benchmark problems and we present simulations of shock-bubble interaction at different Mach numbers, demonstrating the accuracy and computational performance of the method.

  20. Falling chains

    NASA Astrophysics Data System (ADS)

    Wong, Chun Wa; Yasui, Kosuke

    2006-06-01

    The one-dimensional fall of a folded chain with one end suspended from a rigid support and a chain falling from a resting heap on a table is studied. Because their Lagrangians contain no explicit time dependence, the falling chains are conservative systems. Their equations of motion are shown to contain a term that enforces energy conservation when masses are transferred between subchains. We show that Cayley's 1857 energy nonconserving solution for a chain falling from a resting heap is incorrect because it neglects the energy gained when a link leaves a subchain. The maximum chain tension measured by Calkin and March for the falling folded chain is given a simple if rough interpretation. Other aspects of the falling folded chain are briefly discussed.

  1. Supply chain planning classification

    NASA Astrophysics Data System (ADS)

    Hvolby, Hans-Henrik; Trienekens, Jacques; Bonde, Hans

    2001-10-01

    Industry experience a need to shift in focus from internal production planning towards planning in the supply network. In this respect customer oriented thinking becomes almost a common good amongst companies in the supply network. An increase in the use of information technology is needed to enable companies to better tune their production planning with customers and suppliers. Information technology opportunities and supply chain planning systems facilitate companies to monitor and control their supplier network. In spite if these developments, most links in today's supply chains make individual plans, because the real demand information is not available throughout the chain. The current systems and processes of the supply chains are not designed to meet the requirements now placed upon them. For long term relationships with suppliers and customers, an integrated decision-making process is needed in order to obtain a satisfactory result for all parties. Especially when customized production and short lead-time is in focus. An effective value chain makes inventory available and visible among the value chain members, minimizes response time and optimizes total inventory value held throughout the chain. In this paper a supply chain planning classification grid is presented based current manufacturing classifications and supply chain planning initiatives.

  2. The mitochondrial precursor protein apocytochrome c strongly influences the order of the headgroup and acyl chains of phosphatidylserine dispersions. A sup 2 H and sup 31 P NMR study

    SciTech Connect

    Jordi, W.; de Kroon, A.I.P.M.; Killian, A.; de Kruijff, B. )

    1990-03-06

    Deuterium and phosphorus nuclear magnetic resonance techniques were used to study the interaction of the mitochondrial precursor protein apocytochrome c with headgroup-deuterated (dioleoylphosphatidyl-L-(2-{sup 2}H{sub 1})serine) and acyl chain deuterated (1,2-(11,11-{sup 2}H{sub 2})dioleoylphosphatidylserine) dispersions. Binding of the protein to dioleoylphosphatidylserine liposomes results in phosphorus nuclear magnetic resonance spectra typical of phospholipids undergoing fast axial rotation in extended liquid-crystalline bilayers with a reduced residual chemical shift anisotropy and an increased line width. {sup 2}H NMR spectra on headgroup-deuterated dioleoylphosphatidylserine dispersions showed a decrease in quadrupolar splitting and a broadening of the signal on interaction with apocytochrome c. Addition of increasing amounts of apocytochrome c to the acyl chain deuterated dioleoylphosphatidylserine dispersions results in the gradual appearance of a second component in the spectra with a 44% reduced quadrupolar splitting. Such large reduction of the quadrupolar splitting has never been observed for any protein studied yet. The induction of a new spectral component with a well-defined reduced quadrupolar splitting seems to be confined to the N-terminus since addition of a small hydrophilic amino-terminal peptide (residues 1-38) also induces a second component with a strongly reduced quadrupolar splitting. A chemically synthesized peptide corresponding to amino acid residues 2-17 of the presequence of the mitochondrial protein cytochrome oxidase subunit IV also has a large perturbing effect on the order of the acyl chains, indicating that the observed effects may be a property shared by many mitochondrial precursor proteins. Implications of these data for the import of apocytochrome c into mitochondria will be discussed.

  3. Effects of alloying and local order in AuNi contacts for Ohmic radio frequency micro electro mechanical systems switches via multi-scale simulation

    NASA Astrophysics Data System (ADS)

    Gaddy, Benjamin E.; Kingon, Angus I.; Irving, Douglas L.

    2013-05-01

    Ohmic RF-MEMS switches hold much promise for low power wireless communication, but long-term degradation currently plagues their reliable use. Failure in these devices occurs at the contact and is complicated by the fact that the same asperities that bear the mechanical load are also important to the flow of electrical current needed for signal processing. Materials selection holds the key to overcoming the barriers that prevent widespread use. Current efforts in materials selection have been based on the material's (or alloy's) ability to resist oxidation as well as its room-temperature properties, such as hardness and electrical conductivity. No ideal solution has yet been found via this route. This may be due, in part, to the fact that the in-use changes to the local environment of the asperity are not included in the selection criteria. For example, Joule heating would be expected to raise the local temperature of the asperity and impose a non-equilibrium thermal gradient in the same region expected to respond to mechanical actuation. We propose that these conditions should be considered in the selection process, as they would be expected to alter mechanical, electrical, and chemical mechanisms in the vicinity of the surface. To this end, we simulate the actuation of an Ohmic radio frequency micro electro mechanical systems switch by using a multi-scale method to model a current-carrying asperity in contact with a polycrystalline substrate. Our method couples continuum solutions of electrical and thermal transport equations to an underlying molecular dynamics simulation. We present simulations of gold-nickel asperities and substrates in order to evaluate the influence of alloying and local order on the early stages of contact actuation. The room temperature response of these materials is compared to the response of the material when a voltage is applied. Au-Ni interactions are accounted for through modification of the existing Zhou embedded atom method

  4. Analytic energy derivatives for the calculation of the first-order molecular properties using the domain-based local pair-natural orbital coupled-cluster theory

    NASA Astrophysics Data System (ADS)

    Datta, Dipayan; Kossmann, Simone; Neese, Frank

    2016-09-01

    The domain-based local pair-natural orbital coupled-cluster (DLPNO-CC) theory has recently emerged as an efficient and powerful quantum-chemical method for the calculation of energies of molecules comprised of several hundred atoms. It has been demonstrated that the DLPNO-CC approach attains the accuracy of a standard canonical coupled-cluster calculation to about 99.9% of the basis set correlation energy while realizing linear scaling of the computational cost with respect to system size. This is achieved by combining (a) localized occupied orbitals, (b) large virtual orbital correlation domains spanned by the projected atomic orbitals (PAOs), and (c) compaction of the virtual space through a truncated pair natural orbital (PNO) basis. In this paper, we report on the implementation of an analytic scheme for the calculation of the first derivatives of the DLPNO-CC energy for basis set independent perturbations within the singles and doubles approximation (DLPNO-CCSD) for closed-shell molecules. Perturbation-independent one-particle density matrices have been implemented in order to account for the response of the CC wave function to the external perturbation. Orbital-relaxation effects due to external perturbation are not taken into account in the current implementation. We investigate in detail the dependence of the computed first-order electrical properties (e.g., dipole moment) on the three major truncation parameters used in a DLPNO-CC calculation, namely, the natural orbital occupation number cutoff used for the construction of the PNOs, the weak electron-pair cutoff, and the domain size cutoff. No additional truncation parameter has been introduced for property calculation. We present benchmark calculations on dipole moments for a set of 10 molecules consisting of 20-40 atoms. We demonstrate that 98%-99% accuracy relative to the canonical CCSD results can be consistently achieved in these calculations. However, this comes with the price of tightening the

  5. Heat conduction in diatomic chains with correlated disorder

    NASA Astrophysics Data System (ADS)

    Savin, Alexander V.; Zolotarevskiy, Vadim; Gendelman, Oleg V.

    2017-01-01

    The paper considers heat transport in diatomic one-dimensional lattices, containing equal amounts of particles with different masses. Ordering of the particles in the chain is governed by single correlation parameter - the probability for two neighboring particles to have the same mass. As this parameter grows from zero to unity, the structure of the chain varies from regular staggering chain to completely random configuration, and then - to very long clusters of particles with equal masses. Therefore, this correlation parameter allows a control of typical cluster size in the chain. In order to explore different regimes of the heat transport, two interatomic potentials are considered. The first one is an infinite potential wall, corresponding to instantaneous elastic collisions between the neighboring particles. In homogeneous chains such interaction leads to an anomalous heat transport. The other one is classical Lennard-Jones interatomic potential, which leads to a normal heat transport. The simulations demonstrate that the correlated disorder of the particle arrangement does not change the convergence properties of the heat conduction coefficient, but essentially modifies its value. For the collision potential, one observes essential growth of the coefficient for fixed chain length as the limit of large homogeneous clusters is approached. The thermal transport in these models remains superdiffusive. In the Lennard-Jones chain the effect of correlation appears to be not monotonous in the limit of low temperatures. This behavior stems from the competition between formation of long clusters mentioned above, and Anderson localization close to the staggering ordered state.

  6. Exploratory Analysis of Fast-Food Chain Restaurant Menus Before and After Implementation of Local Calorie-Labeling Policies, 2005–2011

    PubMed Central

    Namba, Alexa; Leonberg, Beth L.; Wootan, Margo G.

    2013-01-01

    Introduction Since 2008, several states and municipalities have implemented regulations requiring provision of nutrition information at chain restaurants to address obesity. Although early research into the effect of such labels on consumer decisions has shown mixed results, little information exists on the restaurant industry’s response to labeling. The objective of this exploratory study was to evaluate the effect of menu labeling on fast-food menu offerings over 7 years, from 2005 through 2011. Methods Menus from 5 fast-food chains that had outlets in jurisdictions subject to menu-labeling laws (cases) were compared with menus from 4 fast-food chains operating in jurisdictions not requiring labeling (controls). A trend analysis assessed whether case restaurants improved the healthfulness of their menus relative to the control restaurants. Results Although the overall prevalence of “healthier” food options remained low, a noteworthy increase was seen after 2008 in locations with menu-labeling laws relative to those without such laws. Healthier food options increased from 13% to 20% at case locations while remaining static at 8% at control locations (test for difference in the trend, P = .02). Since 2005, the average calories for an à la carte entrée remained moderately high (approximately 450 kilocalories), with less than 25% of all entrées and sides qualifying as healthier and no clear systematic differences in the trend between chain restaurants in case versus control areas (P ≥ .50). Conclusion These findings suggest that menu labeling has thus far not affected the average nutritional content of fast-food menu items, but it may motivate restaurants to increase the availability of healthier options. PMID:23786908

  7. Atomic Chain Electronics

    NASA Technical Reports Server (NTRS)

    Yamada, Toshishige; Saini, Subhash (Technical Monitor)

    1998-01-01

    Adatom chains, precise structures artificially created on an atomically regulated surface, are the smallest possible candidates for future nanoelectronics. Since all the devices are created by combining adatom chains precisely prepared with atomic precision, device characteristics are predictable, and free from deviations due to accidental structural defects. In this atomic dimension, however, an analogy to the current semiconductor devices may not work. For example, Si structures are not always semiconducting. Adatom states do not always localize at the substrate surface when adatoms form chemical bonds to the substrate atoms. Transport properties are often determined for the entire system of the chain and electrodes, and not for chains only. These fundamental issues are discussed, which will be useful for future device considerations.

  8. Application of x-ray absorption fine structure (XAFS) to local-order analysis in Fe-Cr maghemite-like materials

    SciTech Connect

    Montero-Cabrera, M. E. Fuentes-Cobas, L. E.; Macías-Ríos, E.; Fuentes-Montero, M. E.

    2015-07-23

    The maghemite-like oxide system γ-Fe{sub 2-x}Cr{sub x}O{sub 3} (x=0.75, 1 and 1.25) was studied by X-ray absorption fine structure (XAFS) and by synchrotron radiation X-ray diffraction (XRD). Measurements were performed at the Stanford Synchrotron Radiation Lightsource at room temperature, at beamlines 2-1, 2-3 and 4-3. High-resolution XRD patterns were processed by means of the Rietveld method. In cases of atoms being neighbors in the Periodic Table, the order/disorder degree of the considered solutions is indiscernible by “normal” (absence of “anomalous scattering”) diffraction experiments. Thus, maghemite-like materials were investigated by XAFS in both Fe and Cr K-edges to clarify, via short-range structure characterization, the local ordering of the investigated system. Athena and Artemis graphic user interfaces for IFEFFIT and FEFF8.4 codes were employed for XAFS spectra interpretation. Pre-edge decomposition and theoretical modeling of X-ray absorption near edge structure (XANES) transitions were performed. By analysis of the Cr K-edge XANES, it has been confirmed that Cr is located in an octahedral environment. Fitting of the extended X-ray absorption fine structure (EXAFS) spectra was performed under the consideration that the central atom of Fe is allowed to occupy octa- and tetrahedral positions, while Cr occupies only octahedral ones. Coordination number of neighboring atoms, interatomic distances and their quadratic deviation average were determined for x=1, by fitting simultaneously the EXAFS spectra of both Fe and Cr K-edges. The results of fitting the experimental spectra with theoretical standards showed that the cation vacancies tend to follow a regular pattern within the structure of the iron-chromium maghemite (FeCrO{sub 3})

  9. Application of x-ray absorption fine structure (XAFS) to local-order analysis in Fe-Cr maghemite-like materials

    NASA Astrophysics Data System (ADS)

    Montero-Cabrera, M. E.; Fuentes-Cobas, L. E.; Macías-Ríos, E.; Fuentes-Montero, M. E.

    2015-07-01

    The maghemite-like oxide system γ-Fe2-xCrxO3 (x=0.75, 1 and 1.25) was studied by X-ray absorption fine structure (XAFS) and by synchrotron radiation X-ray diffraction (XRD). Measurements were performed at the Stanford Synchrotron Radiation Lightsource at room temperature, at beamlines 2-1, 2-3 and 4-3. High-resolution XRD patterns were processed by means of the Rietveld method. In cases of atoms being neighbors in the Periodic Table, the order/disorder degree of the considered solutions is indiscernible by "normal" (absence of "anomalous scattering") diffraction experiments. Thus, maghemite-like materials were investigated by XAFS in both Fe and Cr K-edges to clarify, via short-range structure characterization, the local ordering of the investigated system. Athena and Artemis graphic user interfaces for IFEFFIT and FEFF8.4 codes were employed for XAFS spectra interpretation. Pre-edge decomposition and theoretical modeling of X-ray absorption near edge structure (XANES) transitions were performed. By analysis of the Cr K-edge XANES, it has been confirmed that Cr is located in an octahedral environment. Fitting of the extended X-ray absorption fine structure (EXAFS) spectra was performed under the consideration that the central atom of Fe is allowed to occupy octa- and tetrahedral positions, while Cr occupies only octahedral ones. Coordination number of neighboring atoms, interatomic distances and their quadratic deviation average were determined for x=1, by fitting simultaneously the EXAFS spectra of both Fe and Cr K-edges. The results of fitting the experimental spectra with theoretical standards showed that the cation vacancies tend to follow a regular pattern within the structure of the iron-chromium maghemite (FeCrO3).

  10. Is the cold chain for vaccines maintained in general practice?

    PubMed Central

    Haworth, E A; Booy, R; Stirzaker, L; Wilkes, S; Battersby, A

    1993-01-01

    OBJECTIVE--To investigate the cold chain for vaccines and compliance with the local code of practice for storage. DESIGN--In a random sample of general practices orders for live vaccines (oral polio and measles, mumps, and rubella) were accompanied by a cold chain monitor which was activated on leaving the supplying pharmacy. The monitors were read at specified intervals and when all vaccines in the order had been used. Structured interview was used to check compliance with the local code of practice on storage. SETTING--West Berkshire and Aylesbury Vale district health authorities. SUBJECTS--16 (25%) general practices in West Berkshire, and 13 (50%) in Aylesbury Vale. MAIN OUTCOME MEASURES--Compliance with code of practice. Changes in the cold chain monitor. RESULTS--For six key requirements within the code of practice compliance varied from 70% to 0%. Only 16 of 29 practices had a named person responsible for vaccine storage and only four were aware of the local code of practice. Vaccine was stored for longer and more breaks in the cold chain occurred in West Berkshire than in Aylesbury Vale. The potency of some vaccines in 10 of 26 orders became suspect before use. CONCLUSIONS--Knowledge of appropriate management of the cold chain in two districts was poor. Breaks in the chain were more frequent and compromised potency more likely when vaccine had been stored for more than eight weeks. Problems in maintaining the cold chain indicate the need for continuing audit, which should become a prerequisite for payments to general practitioners for immunisation. PMID:8369691

  11. A discrete particle swarm optimization algorithm with local search for a production-based two-echelon single-vendor multiple-buyer supply chain

    NASA Astrophysics Data System (ADS)

    Seifbarghy, Mehdi; Kalani, Masoud Mirzaei; Hemmati, Mojtaba

    2016-11-01

    This paper formulates a two-echelon single-producer multi-buyer supply chain model, while a single product is produced and transported to the buyers by the producer. The producer and the buyers apply vendor-managed inventory mode of operation. It is assumed that the producer applies economic production quantity policy, which implies a constant production rate at the producer. The operational parameters of each buyer are sales quantity, sales price and production rate. Channel profit of the supply chain and contract price between the producer and each buyer is determined based on the values of the operational parameters. Since the model belongs to nonlinear integer programs, we use a discrete particle swarm optimization algorithm (DPSO) to solve the addressed problem; however, the performance of the DPSO is compared utilizing two well-known heuristics, namely genetic algorithm and simulated annealing. A number of examples are provided to verify the model and assess the performance of the proposed heuristics. Experimental results indicate that DPSO outperforms the rival heuristics, with respect to some comparison metrics.

  12. Local order and the dependence of magnetization on Co content in V{sub 2}O{sub 5} layered films

    SciTech Connect

    Cezar, A. B.; Graff, I. L. Varalda, J.; Schreiner, W. H.; Mosca, D. H.

    2015-09-14

    Local order, electronic structure, and magnetic properties of Co-doped VO{sub x} films electrochemically grown onto Si are investigated. The films are studied by means of X-ray absorption spectroscopy (XAS) and magnetic measurements. Freshly made films have V{sub 2}O{sub 5}·n(H{sub 2}O) structure with vanadium valence close to +5. XAS data show that insertion of Co in the films does not affect the close environment around V, when compared to the undoped sample, even varying the concentration of Co by ten times. The site symmetry of Co dopant atoms in the films is consistent with an octahedral coordination where Co is surrounded by six oxygen atoms, as supported by X-ray absorption near-edge structure simulations. Furthermore, there is no evidence of the presence of metallic cobalt (Co{sup 0}) in the films. The incorporation of small amounts of Co turns ferromagnetic undoped samples into paramagnetic ones. The net magnetic moment per unit volume initially decreases with the incorporation of Co and enhances for higher concentrations. Such behavior is consistent with an O vacancy reduction process driven by the insertion of Co in the films.

  13. Periodic local Møller-Plesset second order perturbation theory method applied to molecular crystals: study of solid NH3 and CO2 using extended basis sets.

    PubMed

    Maschio, Lorenzo; Usvyat, Denis; Schütz, Martin; Civalleri, Bartolomeo

    2010-04-07

    We have calculated the equilibrium geometry, formation energy, and bulk modulus of two molecular bulk crystals, NH(3) and CO(2), at the periodic post-Hartree-Fock correlated level. The dependence of the results on the basis set has been analyzed, by employing basis sets up to aug-cc-pVQZ quality. In the calculations, we used the periodic local Møller-Plesset second order perturbation theory (LMP2), implemented in the CRYSCOR program. Multipolar expansion techniques, as well as density fitting, are employed in this code to reduce the number of and to factorize the required electron repulsion integrals; as a consequence of that, the computational cost for the correlation part of the calculations is comparable to that of the Hartree-Fock. Auxiliary calculations performed on molecular dimers are also reported to verify the accuracy of the LMP2 approach and of the basis sets used. Furthermore, the effect of spin-component scaling has been investigated for the two crystals. One intention of the present paper is also to lay out and specify the computational setup, which is generally applicable for accurate CRYSCOR calculations on molecular crystals.

  14. Detailed ordering of markers localizing to the Xq26-Xqter region of the human X chromosome by the use of an interspecific Mus spretus mouse cross

    SciTech Connect

    Avner, P.; Amar, L.; Arnaud, D.; Hanauer, A.; Cambrou, J.

    1987-03-01

    Five probes localizing to the Xq26-Xqter region of the human X chromosome have been genetically mapped on the mouse X chromosome using an interspecific cross involving Mus spretus to a contiguous region lying proximally to the Tabby (Ta) locus. Pedigree and recombinational analysis establish the marker order as being Hprt-FIX-c11-G6PD-St14-1. The size of this contiguous region is such that the X-linked muscular dystrophy (mdx) mouse mutation probably maps within this segment. This in turn suggests that it is highly improbable that the mouse mdx locus represents a model for Duchenne muscular dystrophy (DMD). It is, however, compatible with the idea that this mutation may correspond in man to Emery Dreifuss muscular dystrophy. The high frequency of restriction fragment length polymorphisms found in this interspecific system for all the human cross-reacting probes examined up until now, using only a limited number of restriction enzymes, suggests that the Mus spretus mapping system may be of great potential value for establishing the linkage relationships existing in man when conserved chromosomal regions are concerned and human/mouse cross-reacting probes are available or can be obtained.

  15. Bilinear forms and soliton solutions for a fourth-order variable-coefficient nonlinear Schrödinger equation in an inhomogeneous Heisenberg ferromagnetic spin chain or an alpha helical protein

    NASA Astrophysics Data System (ADS)

    Yang, Jin-Wei; Gao, Yi-Tian; Wang, Qi-Min; Su, Chuan-Qi; Feng, Yu-Jie; Yu, Xin

    2016-01-01

    In this paper, a fourth-order variable-coefficient nonlinear Schrödinger equation is studied, which might describe a one-dimensional continuum anisotropic Heisenberg ferromagnetic spin chain with the octuple-dipole interaction or an alpha helical protein with higher-order excitations and interactions under continuum approximation. With the aid of auxiliary function, we derive the bilinear forms and corresponding constraints on the variable coefficients. Via the symbolic computation, we obtain the Lax pair, infinitely many conservation laws, one-, two- and three-soliton solutions. We discuss the influence of the variable coefficients on the solitons. With different choices of the variable coefficients, we obtain the parabolic, cubic, and periodic solitons, respectively. We analyse the head-on and overtaking interactions between/among the two and three solitons. Interactions between a bound state and a single soliton are displayed with different choices of variable coefficients. We also derive the quasi-periodic formulae for the three cases of the bound states.

  16. Asymmetric magnon excitation by spontaneous toroidal ordering

    SciTech Connect

    Hayami, Satoru; Kusunose, Hiroaki; Motome, Yukitoshi

    2016-04-12

    The effects of spontaneous toroidal ordering on magnetic excitation are theoretically investigated for a localized spin model that includes a staggered Dzyaloshinsky–Moriya interaction and anisotropic exchange interactions, which arise from the antisymmetric spin–orbit coupling and the multiorbital correlation effect. We show that the model exhibits a Néel-type antiferromagnetic order, which simultaneously accompanies a ferroic toroidal order. We find that the occurrence of toroidal order modulates the magnon dispersion in an asymmetric way with respect to the wave number: a toroidal dipole order on the zigzag chain leads to a band-bottom shift, while a toroidal octupole order on the honeycomb lattice gives rise to a valley splitting. These asymmetric magnon excitations could be a source of unusual magnetic responses, such as nonreciprocal magnon transport. A variety of modulations are discussed while changing the lattice and magnetic symmetries. Furthermore, the implications regarding candidate materials for asymmetric magnon excitations are presented.

  17. Ultrastructural immunochemistry of J chains in chickens.

    PubMed

    Moriya, O; Ichikawa, Y

    1990-01-01

    Using ultrastructural immunochemistry, we have determined subcellular localization of J chain molecules in chicken splenic cells. The majority of J chain positive cells (JPC) were lymphoblast-like cells. The data show that J chains predominantly are localized in cytoplasm with a considerable amount distributed on the cell surface. In the cytoplasm, J chains were diffusely expressed. Furthermore, these J chain molecules were clearly seen as cluster type. In addition to the J chain localization of subcellular organelles as described above, J chains were partly found on perinuclear spaces. As J chains are key protein in B cell differentiation into immunoglobulin (Ig) producing cells, these findings might help for studying regulation of B cell differentiation in addition to revealing the molecular assembly of polymeric Ig.

  18. Differentiation of ambisexual gonads and immunohistochemical localization of P450 cholesterol side-chain cleavage enzyme during gonadal sex differentiation in the protandrous anemonefish, Amphiprion clarkii.

    PubMed

    Miura, Saori; Nakamura, Shigeo; Kobayashi, Yasuhisa; Piferrer, Francesc; Nakamura, Masaru

    2008-01-01

    To clarify the relationship between steroid hormones and sex differentiation of the protandrous anemonefish Amphiprion clarkii, we histologically examined its gonadal differentiation. From hatching to 30 days post hatching (dph), all of the gonads surveyed were sexually undifferentiated. The gonads of all fish first differentiated into ovaries at 60 dph, and the oocytes gradually developed and increased in number as the ovaries grew up until 183 dph. Some cysts of differentiated spermatogenic germ cells appeared in the ovaries at 214 dph, and ambisexual gonads with both ovarian and testicular tissues formed by 273 dph. Using immunohistochemistry, we then investigated the expression of cytochrome P450 cholesterol side-chain cleavage enzyme (P450scc), during gonadal sex differentiation. P450scc-immunopositive reactions first appeared in sexually undifferentiated gonads at 30 dph. Beginning at 60 dph, the number of strongly positive cells increased throughout the differentiation of the ovaries and continued to increase during the testicular differentiation until 210 dph. Immunopositive cells were observed more frequently in ovarian tissue than in testicular tissue in the ambisexual gonads at 270 dph. These results suggest that endogenous steroid hormones are important for the sex differentiation, including the primary sex differentiation and subsequent testicular differentiation, of the anemonefish.

  19. Theory of Neutron Chain Reactions: Extracts from Volume I, Diffusion and Slowing Down of Neutrons: Chapter I. Elementary Theory of Neutron Diffusion. Chapter II. Second Order Diffusion Theory. Chapter III. Slowing Down of Neutrons

    DOE R&D Accomplishments Database

    Weinberg, Alvin M.; Noderer, L. C.

    1951-05-15

    The large scale release of nuclear energy in a uranium fission chain reaction involves two essentially distinct physical phenomena. On the one hand there are the individual nuclear processes such as fission, neutron capture, and neutron scattering. These are essentially quantum mechanical in character, and their theory is non-classical. On the other hand, there is the process of diffusion -- in particular, diffusion of neutrons, which is of fundamental importance in a nuclear chain reaction. This process is classical; insofar as the theory of the nuclear chain reaction depends on the theory of neutron diffusion, the mathematical study of chain reactions is an application of classical, not quantum mechanical, techniques.

  20. Mercury contamination in the vicinity of a derelict chlor-alkali plant Part II: contamination of the aquatic and terrestrial food chain and potential risks to the local population.

    PubMed

    Ullrich, Susanne M; Ilyushchenko, Mikhail A; Tanton, Trevor W; Uskov, Grigory A

    2007-08-01

    This study investigated the environmental impact and level of risk associated with mercury (Hg) contamination near a derelict chlor-alkali plant in Pavlodar, Northern Kazakhstan. Several species of fish were sampled from the highly polluted Lake Balkyldak and the nearby river Irtysh, to assess the extent of Hg bioaccumulation in the aquatic food chain and potential human health risks. A small number of bovine tissue samples, water samples, soil and plant samples from a nearby village were also investigated in order to make a preliminary assessment of potential impacts on the terrestrial food chain. Mercury levels in fish caught from Lake Balkyldak ranged from 0.16 to 2.2 mg kg(-1) and the majority of fish exceeded current human health criteria for Hg. Interspecies comparisons indicated that Hg is accumulated in the order dace>carp>tench. Site-specific bioaccumulation factors (BAF) were calculated for THg, and were estimated for MeHg. Fish from the river Irtysh and floodplain oxbow lakes contained between 0.075 and 0.159 mg kg(-1) of Hg and can be regarded as uncontaminated. Soils were found to be impacted by past atmospheric emissions of Hg. Cattle grazing in the surroundings of the factory are exposed to Hg from contaminated soils, plants and surface water, but the consumption of contaminated fish from the lake appears to be the main route of exposure for humans.

  1. CDw78 defines MHC class II-peptide complexes that require Ii chain-dependent lysosomal trafficking, not localization to a specific tetraspanin membrane microdomain.

    PubMed

    Poloso, Neil J; Denzin, Lisa K; Roche, Paul A

    2006-10-15

    MHC class II molecules (MHC-II) associate with detergent-resistant membrane microdomains, termed lipid rafts, which affects the function of these molecules during Ag presentation to CD4+ T cells. Recently, it has been proposed that MHC-II also associates with another type of membrane microdomain, termed tetraspan microdomains. These microdomains are defined by association of molecules to a family of proteins that contain four-transmembrane regions, called tetraspanins. It has been suggested that MHC-II associated with tetraspanins are selectively identified by a mAb to a MHC-II determinant, CDw78. In this report, we have re-examined this issue of CDw78 expression and MHC-II-association with tetraspanins in human dendritic cells, a variety of human B cell lines, and MHC-II-expressing HeLa cells. We find no correlation between the expression of CDw78 and the expression of tetraspanins CD81, CD82, CD53, CD9, and CD37. Furthermore, we find that the relative amount of tetraspanins bound to CDw78-reactive MHC-II is indistinguishable from the amount bound to peptide-loaded MHC-II. We found that expression of CDw78 required coexpression of MHC-II together with its chaperone Ii chain. In addition, analysis of a panel of MHC-II-expressing B cell lines revealed that different alleles of HLA-DR express different amounts of CDw78 reactivity. We conclude that CDw78 defines a conformation of MHC-II bound to peptides that are acquired through trafficking to lysosomal Ag-processing compartments and not MHC-II-associated with tetraspanins.

  2. Amylose and amylopectin branch chain reactivity in a model derivatization system.

    PubMed

    Hong, Jung Sun; Huber, Kerry C

    2015-05-20

    The impact of starch granule structure on amylose (AM) and amylopectin (AP) chain reactivities was investigated over a 24h period in a model reaction system utilizing a fluorescent probe [DTAF, 5-(4,6-dichlorotriazinyl)aminofluorescein] as a reagent. For various reaction time intervals (0.5, 4, 12, or 24h), molecular reactivities of debranched starch derivatives were assessed via size-exclusion chromatography equipped with refractive index and fluorescence detection. For all starch chain fractions, the initial rate of derivatization (0-0.5h) was rapid, but decreased thereafter. Starch chain reactivities followed the general order: AP long chains ≫ AM, AP medium chains>AP short chains, though both AM and AP long chain reactivities were somewhat impacted by the high relative reactivity of starch chains eluting in the AM/AP long chain boundary region. Varied starch chain reactivities were attributed to their relative locale within the granule, corroborating the impact of granule architecture on molecular-level reaction patterns of starch chains.

  3. Localization of the CYP2D gene locus to human chromosome 22q13. 1 by polymerase chain reaction, in situ hybridization, and linkage analysis

    SciTech Connect

    Gouch, A.C.; Howell, S.M.; Bryant, S.P.; Spurr, N.K. ); Smith, C.A.D.; Wolf, C.R. )

    1993-02-01

    Using a combination of somatic cell hybrids, in situ hybridization, and linkage mapping, we have been able to localize the cytochrome P450 CYP2D6 gene to chromosome 22 in the region q13.1. Linkage analysis, using locus-specific primers, showed a maximum sex-average lod score of 8.12 ([theta] = 0.00) between the marker pH130 (D22S64) and CYPsD6, of 6.92 ([theta] - 0.00) between the marker KI839 (D22S95) and CYP2D6, and 4.80 ([theta] = 0.036) between the platelet-derived growth factor [beta] subunit gene (PDGFB) and CYP2D6. 16 refs., 2 figs.

  4. Transition of radiative recombination channels from delocalized states to localized states in a GaInP alloy with partial atomic ordering: a direct optical signature of Mott transition?

    NASA Astrophysics Data System (ADS)

    Su, Z. C.; Ning, J. Q.; Deng, Z.; Wang, X. H.; Xu, S. J.; Wang, R. X.; Lu, S. L.; Dong, J. R.; Yang, H.

    2016-03-01

    Anderson localization is a predominant phenomenon in condensed matter and materials physics. In fact, localized and delocalized states often co-exist in one material. They are separated by a boundary called the mobility edge. Mott transition may take place between these two regimes. However, it is widely recognized that an apparent demonstration of Anderson localization or Mott transition is a challenging task. In this article, we present a direct optical observation of a transition of radiative recombination dominant channels from delocalized (i.e., local extended) states to Anderson localized states in the GaInP base layer of a GaInP/GaAs single junction solar cell by the means of the variable-temperature electroluminescence (EL) technique. It is found that by increasing temperature, we can boost a remarkable transition of radiative recombination dominant channels from the delocalized states to the localized states. The delocalized states are induced by the local atomic ordering domains (InP/GaP monolayer superlattices) while the localized states are caused by random distribution of indium (gallium) content. The efficient transfer and thermal redistribution of carriers between the two kinds of electronic states was revealed to result in both a distinct EL mechanism transition and an electrical resistance evolution with temperature. Our study gives rise to a self-consistent precise picture for carrier localization and transfer in a GaInP alloy, which is an extremely technologically important energy material for fabricating high-efficiency photovoltaic devices.

  5. Chain Sampling

    DTIC Science & Technology

    1972-08-01

    35609 Advanced Techniques Branch Plans and Programs Analysis Division Directorate for Product Assurance U. S. Army Missile Command Redstone Arsenal...Ray Heathcock Advanced Techniques Branch Plans and Programs Analysis Division Directorate for Product Assurance U. S. Army Missile Command...for Product Assurance has established a rather unique computer program for handling a variety of chain sampling schemes and is available for

  6. Markov Chains and Chemical Processes

    ERIC Educational Resources Information Center

    Miller, P. J.

    1972-01-01

    Views as important the relating of abstract ideas of modern mathematics now being taught in the schools to situations encountered in the sciences. Describes use of matrices and Markov chains to study first-order processes. (Author/DF)

  7. Chain Gang

    NASA Technical Reports Server (NTRS)

    2006-01-01

    6 August 2006 This Mars Global Surveyor (MGS) Mars Orbiter Camera (MOC) image shows a chain of clustered and battered craters. These were formed by secondary impact. That is, somewhere to the south (beyond the bottom of this image), a large impact crater formed. When this occurred, material ejected from the crater was thrown tens to hundreds of kilometers away. This material then impacted the martian surface, forming clusters and chains of smaller craters.

    Location near: 15.8oN, 35.6oW Image width: 3 km (1.9 mi) Illumination from: upper left Season: Northern Spring

  8. Localization and alteration of mono-, di-, and trifucosyl alpha 1----3 type 2 chain structures during human embryogenesis and in human cancer

    PubMed Central

    1984-01-01

    Distribution patterns of specific fucose-containing antigens having X determinant (Gal beta 1----4[Fuc alpha 1----3]GlcNAc) as well as the di- or trimeric X determinants (Gal beta 1----4[Fuc alpha 1----3]GlcNAc beta 1----3Gal beta 1----4[Fuc alpha 1----3]-GlcNAc) in the developing human embryo and fetus and in human cancer have been examined using immunohistological techniques. Tissue sections were stained with monoclonal antibody FH3, which defines X determinant, and with monoclonal antibody FH4, which defines di- or trimeric X determinant. The following general trends in the expression of the antigens defined by FH3 and FH4 have been observed: (a) A well-organized, orderly appearance and disappearance of the antigens was observed during the histogenesis of various epithelia of gastrointestinal and other organs. The developmental stage exhibiting the maximum antigen expression is different for each organ. (b) The X determinant defined by FH3 was expressed approximately 2 wk earlier than the di- or trimeric X determinant defined by FH4, and the antigen defined by FH4 regressed more rapidly and more completely than the X determinant defined by FH3 on further development of epithelial tissue. Thus, expression of the FH4 antigen is highly limited to specific types of cells in newborn and adult epithelial tissues. (c) The antigen defined by FH4 was strongly expressed in the majority of tubular and papillary adenocarcinoma of stomach, adenocarcinoma of colon, and infiltrating ductal carcinoma of breast and its metastatic lesions. No antigen was found in poorly differentiated stomach adenocarcinoma, squamous lung carcinoma, and many other types of tumors from ovary, testis, prostate, skin, and muscle. The presence of the antigen defined by FH4 is therefore limited to carcinoma of the stomach, colon, and breast and can be regarded as a retrograde expression of the antigen to a certain stage of fetal development in which expression of this antigen was maximal. PMID:6147386

  9. Cryogenic operation of GaAs based multiplier chains to 400 GHz

    NASA Technical Reports Server (NTRS)

    Maestrini, A.; Pukala, D.; Maiwald, F.; Schlecht, E.; Chattopadhyay, G.; Mehdi, I.

    2000-01-01

    The FIRST/HIFI mission allows for the local oscillator frequency multiplier chains to be cooled to 120 - 150 K in order to increase available output power. This paper will discuss the implication of cooling on GaAs based planar Schottky diode varactors for flight applications.

  10. Parafermionic phases with symmetry breaking and topological order

    NASA Astrophysics Data System (ADS)

    Alexandradinata, A.; Regnault, N.; Fang, Chen; Gilbert, Matthew J.; Bernevig, B. Andrei

    2016-09-01

    Parafermions are the simplest generalizations of Majorana fermions that realize topological order. We propose a less restrictive notion of topological order in one-dimensional open chains, which generalizes the seminal work by Fendley [J. Stat. Mech. (2012) P11020, 10.1088/1742-5468/2012/11/P11020]. The first essential property is that the ground states are mutually indistinguishable by local, symmetric probes, and the second is a generalized notion of zero edge modes which cyclically permute the ground states. These two properties are shown to be topologically robust, and applicable to a wider family of topologically ordered Hamiltonians than has been previously considered. As an application of these edge modes, we formulate a notion of twisted boundary conditions on a closed chain, which guarantees that the closed-chain ground state is topological, i.e., it originates from the topological manifold of the open chain. Finally, we generalize these ideas to describe symmetry-breaking phases with a parafermionic order parameter. These exotic phases are condensates of parafermion multiplets, which generalize Cooper pairing in superconductors. The stability of these condensates is investigated on both open and closed chains.

  11. Modulational instability, higher-order localized wave structures, and nonlinear wave interactions for a nonautonomous Lenells-Fokas equation in inhomogeneous fibers.

    PubMed

    Wang, Lei; Zhu, Yu-Jie; Qi, Feng-Hua; Li, Min; Guo, Rui

    2015-06-01

    In this paper, the nonautonomous Lenells-Fokas (LF) model is investigated. The modulational instability analysis of the solutions with variable coefficients in the presence of a small perturbation is studied. Higher-order soliton, breather, earthwormon, and rogue wave solutions of the nonautonomous LF model are derived via the n-fold variable-coefficient Darboux transformation. The solitons and earthwormons display the elastic collisions. It is found that the nonautonomous LF model admits the higher-order periodic rogue waves, composite rogue waves (rogue wave pair), and oscillating rogue waves, whose dynamics can be controlled by the inhomogeneous nonlinear parameters. Based on the second-order rogue wave, a diamond structure consisting of four first-order rogue waves is observed. In addition, the semirational solutions (the mixed rational-exponential solutions) of the nonautonomous LF model are obtained, which can be used to describe the interactions between the rogue waves and breathers. Our results could be helpful for the design of experiments in the optical fiber communications.

  12. Extending the "Knowledge Advantage": Creating Learning Chains

    ERIC Educational Resources Information Center

    Maqsood, Tayyab; Walker, Derek; Finegan, Andrew

    2007-01-01

    Purpose: The purpose of this paper is to develop a synergy between the approaches of knowledge management in a learning organisation and supply chain management so that learning chains can be created in order to unleash innovation and creativity by managing knowledge in supply chains. Design/methodology/approach: Through extensive literature…

  13. An accurate local model for triple substitutions in fourth order M[oslash]ller Plesset theory and in perturbative corrections to singles and doubles coupled cluster methods

    NASA Astrophysics Data System (ADS)

    Maslen, P. E.; Lee, M. S.; Head-Gordon, M.

    2000-03-01

    Two noniterative local models for evaluating the contribution of triple substitutions to the electron correlation energy (as needed in MP4 and CCSD(T)), are developed. The occupied space is spanned by a minimal basis, and the virtual space by an extended basis of atom-centered functions. The triple substitutions are truncated by an atomic criterion such that either zero or one electrons can be transferred between atoms. The covalent model asymptotically recovers 70% of the triples correlation energy for poly-ynes with a 6-31G* basis, while the singly-ionic model recovers 99%.

  14. Structurally driven magnetic state transition of biatomic Fe chains on Ir(001)

    NASA Astrophysics Data System (ADS)

    Mokrousov, Yuriy; Thiess, Alexander; Heinze, Stefan

    2009-11-01

    Using first-principles calculations, we demonstrate that the magnetic exchange interaction and the magnetocrystalline anisotropy of biatomic Fe chains grown in the trenches of the (5×1) reconstructed Ir(001) surface depend sensitively on the atomic arrangement of the Fe atoms. Two structural configurations have been considered which are suggested from recent experiments. They differ by the local symmetry and the spacing between the two strands of the biatomic Fe chain. Since both configurations are very close in total energy they may coexist in experiment. We have investigated collinear ferro- and antiferromagnetic solutions as well as a collinear state with two moments in one direction and one in the opposite direction ( ↑↓↑ -state). For the structure with a small interchain spacing, there is a strong exchange interaction between the strands and the ferromagnetic state is energetically favorable. In the structure with larger spacing, the two strands are magnetically nearly decoupled and exhibit antiferromagnetic order along the chain. In both cases, due to hybridization with the Ir substrate the exchange interaction along the chain axis is relatively small compared to free-standing biatomic iron chains. The easy magnetization axis of the Fe chains also switches with the structural configuration and is out-of-plane for the ferromagnetic chains with small spacing and along the chain axis for the antiferromagnetic chains with large spacing between the two strands. Calculated scanning tunneling microscopy images and spectra suggest the possibility to experimentally distinguish between the two structural and magnetic configurations.

  15. Entropy-Driven Crystallization in Dense Systems of Athermal Chain Molecules

    NASA Astrophysics Data System (ADS)

    Karayiannis, Nikos Ch.; Foteinopoulou, Katerina; Laso, Manuel

    2009-07-01

    We describe the direct observation of entropy-driven crystallization in simulations of dense packings of linear hard-sphere chains. Crystal nuclei form spontaneously in the phase coexistence region independently of chain length. Incipient nuclei consistently develop well defined, stack-faulted layered morphologies with a single stacking direction. These morphologies deviate markedly from those of monomeric analogs. The ordering transition is driven by the increase in translational entropy: ordered sites exhibit enhanced mobility as their local free volume becomes more spherical and symmetric.

  16. Origins and implications of the ordering of oxygen vacancies and localized electrons on partially reduced CeO2(111)

    DOE PAGES

    Sutton, Jonathan E.; Beste, Ariana; Steven H. Overbury

    2015-10-12

    In this study, we use density functional theory to explain the preferred structure of partially reduced CeO2(111). Low-energy ordered structures are formed when the vacancies are isolated (maximized intervacancy separation) and the size of the Ce3+ ions is minimized. Both conditions help minimize disruptions to the lattice around the vacancy. The stability of the ordered structures suggests that isolated vacancies are adequate for modeling more complex (e.g., catalytic) systems. Oxygen diffusion barriers are predicted to be low enough that O diffusion between vacancies is thermodynamically controlled at room temperature. The O-diffusion-reaction energies and barriers are decreased when one Ce fmore » electron hops from a nearest-neighbor Ce cation to a next-nearest-neighbor Ce cation, with a barrier that has been estimated to be slightly less than the barrier to O diffusion in the absence of polaron hopping. In conculsion, this indicates that polaron hopping plays a key role in facilitating the overall O diffusion process, and depending on the relative magnitudes of the polaron hopping and O diffusion barriers, polaron hopping may be the kinetically limiting process.« less

  17. Origins and implications of the ordering of oxygen vacancies and localized electrons on partially reduced CeO2(111)

    SciTech Connect

    Sutton, Jonathan E.; Beste, Ariana; Steven H. Overbury

    2015-10-12

    In this study, we use density functional theory to explain the preferred structure of partially reduced CeO2(111). Low-energy ordered structures are formed when the vacancies are isolated (maximized intervacancy separation) and the size of the Ce3+ ions is minimized. Both conditions help minimize disruptions to the lattice around the vacancy. The stability of the ordered structures suggests that isolated vacancies are adequate for modeling more complex (e.g., catalytic) systems. Oxygen diffusion barriers are predicted to be low enough that O diffusion between vacancies is thermodynamically controlled at room temperature. The O-diffusion-reaction energies and barriers are decreased when one Ce f electron hops from a nearest-neighbor Ce cation to a next-nearest-neighbor Ce cation, with a barrier that has been estimated to be slightly less than the barrier to O diffusion in the absence of polaron hopping. In conculsion, this indicates that polaron hopping plays a key role in facilitating the overall O diffusion process, and depending on the relative magnitudes of the polaron hopping and O diffusion barriers, polaron hopping may be the kinetically limiting process.

  18. Clathrin heavy chain, light chain interactions.

    PubMed Central

    Winkler, F K; Stanley, K K

    1983-01-01

    Purified pig brain clathrin can be reversibly dissociated and separated into heavy chain trimers and light chains in the presence of non-denaturing concentrations of the chaotrope thiocyanate. The isolated heavy chain trimers reassemble into regular polygonal cage structures in the absence of light chains. The light chain fraction can be further resolved into its two components L alpha and L beta which give different one-dimensional peptide maps. Radiolabelled light chains bind with high affinity (KD < 10(-10) M) to heavy chain trimers, to heavy chain cages and to a 110,000 mol. wt. tryptic fragment of the heavy chain. Both light chains compete with each other and with light chains from other sources for the same binding sites on heavy chains and c.d. spectroscopy shows that the two pig brain light chains possess very similar structures. We conclude that light chains from different sources, despite some heterogeneity, have a highly conserved, high affinity binding site on the heavy chain but are not essential for the formation of regular cage structures. Images Fig. 1. Fig. 2. Fig. 3. Fig. 4. Fig. 8. PMID:10872336

  19. The coprime quantum chain

    NASA Astrophysics Data System (ADS)

    Mussardo, G.; Giudici, G.; Viti, J.

    2017-03-01

    In this paper we introduce and study the coprime quantum chain, i.e. a strongly correlated quantum system defined in terms of the integer eigenvalues n i of the occupation number operators at each site of a chain of length M. The n i ’s take value in the interval [2,q] and may be regarded as S z eigenvalues in the spin representation j  =  (q  ‑  2)/2. The distinctive interaction of the model is based on the coprimality matrix \\boldsymbolΦ : for the ferromagnetic case, this matrix assigns lower energy to configurations where occupation numbers n i and n i+1 of neighbouring sites share a common divisor, while for the anti-ferromagnetic case it assigns a lower energy to configurations where n i and n i+1 are coprime. The coprime chain, both in the ferro and anti-ferromagnetic cases, may present an exponential number of ground states whose values can be exactly computed by means of graph theoretical tools. In the ferromagnetic case there are generally also frustration phenomena. A fine tuning of local operators may lift the exponential ground state degeneracy and, according to which operators are switched on, the system may be driven into different classes of universality, among which the Ising or Potts universality class. The paper also contains an appendix by Don Zagier on the exact eigenvalues and eigenvectors of the coprimality matrix in the limit q\\to ∞ .

  20. Myosin light chains: Teaching old dogs new tricks

    PubMed Central

    Heissler, Sarah M; Sellers, James R

    2014-01-01

    The myosin holoenzyme is a multimeric protein complex consisting of heavy chains and light chains. Myosin light chains are calmodulin family members which are crucially involved in the mechanoenzymatic function of the myosin holoenzyme. This review examines the diversity of light chains within the myosin superfamily, discusses interactions between the light chain and the myosin heavy chain as well as regulatory and structural functions of the light chain as a subunit of the myosin holoenzyme. It covers aspects of the myosin light chain in the localization of the myosin holoenzyme, protein-protein interactions and light chain binding to non-myosin binding partners. Finally, this review challenges the dogma that myosin regulatory and essential light chain exclusively associate with conventional myosin heavy chains while unconventional myosin heavy chains usually associate with calmodulin. PMID:26155737

  1. Trivalent Cation Substitution Effect into Layered Double Hydroxides Co 2Fe y Al 1- y(OH) 6Cl· nH 2O: Study of the Local Order . Ionic Conductivity and Magnetic Properties

    NASA Astrophysics Data System (ADS)

    Intissar, Mourad; Segni, Rachid; Payen, Christophe; Besse, Jean-Pierre; Leroux, Fabrice

    2002-09-01

    A series of layered double hydroxide materials of composition Co 2Fe yAl 1- y(OH) 6Cl· nH 2O (0≤ y≤1) was prepared via chimie douce. The crystalline parameter related to the cation to cation distance obeys the expected variation, showing that the substitution is effective over the entire range. Local order around Co and Fe cations is studied by X-ray absorption spectroscopy. Moduli of the Fourier transform at the Fe K-edge are superimposable, in agreement with an ordered model, although present in small domains since no superlattice is depicted. The ionic resistivity of the samples is highly dependent on the water molecule content. The conductivity is found to be thermally assisted, and the variation of the slope in the Arrhenius diagram is explained by a Vogel-Tamman-Fulcher-type behavior. Magnetic susceptibility measurements support the proposed cation composition and indicate the onset of local magnetic order at low temperature (below 10 K). The inter-sheet distance influences the magnetic response at low temperature, showing the presence of weak interactions between lamellae.

  2. High-resolution studies of the Majorana atomic chain platform

    NASA Astrophysics Data System (ADS)

    Feldman, Benjamin E.; Randeria, Mallika T.; Li, Jian; Jeon, Sangjun; Xie, Yonglong; Wang, Zhijun; Drozdov, Ilya K.; Andrei Bernevig, B.; Yazdani, Ali

    2016-11-01

    Ordered assemblies of magnetic atoms on the surface of conventional superconductors can be used to engineer topological superconducting phases and realize Majorana fermion quasiparticles (MQPs) in a condensed matter setting. Recent experiments have shown that chains of Fe atoms on Pb generically have the required electronic characteristics to form a one-dimensional topological superconductor and have revealed spatially resolved signatures of localized MQPs at the ends of such chains. Here we report higher-resolution measurements of the same atomic chain system performed using a dilution refrigerator scanning tunnelling microscope (STM). With significantly better energy resolution than previous studies, we show that the zero-bias peak (ZBP) in Fe chains has no detectable splitting from hybridization with other states. The measurements also reveal that the ZBP exhibits a distinctive `double eye’ spatial pattern on nanometre length scales. Theoretically we show that this is a general consequence of STM measurements of MQPs with substantial spectral weight in the superconducting substrate, a conclusion further supported by measurements of Pb overlayers deposited on top of the Fe chains. Finally, we report experiments performed with superconducting tips in search of the particle-hole symmetric MQP signature expected in such measurements.

  3. Coordinated supply chain dynamic production planning model

    NASA Astrophysics Data System (ADS)

    Chandra, Charu; Grabis, Janis

    2001-10-01

    Coordination of different and often contradicting interests of individual supply chain members is one of the important issues in supply chain management because the individual members can not succeed without success of the supply chain and vice versa. This paper investigates a supply chain dynamic production planning problem with emphasis on coordination. A planning problem is formally described using a supply chain kernel, which defines supply chain configuration, management policies, available resources and objectives both at supply chain or macro and supply chain member or micro levels. The coordinated model is solved in order to balance decisions made at the macro and micro levels and members' profitability is used as the coordination criterion. The coordinated model is used to determine inventory levels and production capacity across the supply chain. Application of the coordinated model distributes costs burden uniformly among supply chain members and preserves overall efficiency of the supply chain. Influence of the demand series uncertainty is investigated. The production planning model is a part of the integrated supply chain decision modeling system, which is shared among the supply chain members across the Internet.

  4. Effects of enterprise technology on supply chain collaboration: analysis of China-linked supply chain

    NASA Astrophysics Data System (ADS)

    Li, Ling

    2012-02-01

    Supply chain collaboration has received increasing attention from scholars and practitioners in recent years. However, our understanding of how enterprise information technology facilitates supply chain collaboration is still very limited, especially with regard to Chinese enterprise ownerships such as state-owned firms, joint-venture firms and local village-owned firms. This paper extends the theory established in enterprise information technology (IT) and supply chain collaboration literature and relates it with coordination in China-linked supply chain. Drawing upon an empirical study from 177 Chinese companies, we provide three major findings: (i) uncovered the importance of leveraging enterprise IT through supply chain collaboration; (ii) identified the relationship between enterprise ownership and enterprise technology use and supply chain collaboration in China-linked supply chain and (iii) illustrated effects of supply chain collaborative activities on operational and market performance.

  5. Dynamics of exciton transfer in coupled polymer chains

    NASA Astrophysics Data System (ADS)

    Zhang, Y. L.; Liu, X. J.; Sun, Z.; An, Z.

    2013-05-01

    The dynamics of singlet and triplet exciton transfer in coupled polymer chains are investigated within the Su-Schrieffer-Heeger+Pariser-Parr-Pople model including both electron-phonon (e-p) coupling and electron-electron (e-e) interactions, using a multi-configurational time-dependent Hartree-Fock dynamic method. In order to explain the processes involved, the effects of on-site and long-range e-e interactions on the locality of the singlet and triplet excitons are first investigated on an isolated chain. It is found that the locality of the singlet exciton decreases, while the locality of the triplet exciton increases with an increase in the on-site e-e interactions. On the other hand, an increase in the long-range e-e interaction results in a more localized singlet exciton and triplet exciton. In coupled polymer chains, we then quantitatively show the yields of singlet and triplet exciton transfer products under the same interchain coupling. It is found that the yield of singlet interchain excitons is much higher than that of triplet interchain excitons, that is to say, singlet exciton transfer is significantly easier than that for triplet excitons. This results from the fact that the singlet exciton is more delocalized than the triplet exciton. In addition, hopping of electrons with opposite spins between the coupled chains can facilitate the transfer of singlet excitons. The results are of great significance for understanding the photoelectric conversion process and developing high-power organic optoelectronic applications.

  6. Dy-V magnetic interaction and local structure bias on the complex spin and orbital ordering in Dy₁₋xTbxVO₃ (x=0 and 0.2)

    SciTech Connect

    Yan, J.-Q.; Cao, H. B.; McGuire, M. A.; Ren, Y.; Sales, B. C.; Mandrus, D. G.

    2013-06-10

    The spin and orbital ordering in Dy₁₋xTbxVO₃ (x=0 and 0.2) was studied by measuring x-ray powder diffraction, magnetization, specific heat, and neutron single-crystal diffraction. The results show that G-OO/C-AF and C-OO/G-AF phases coexist in Dy0.8Tb0.20VO3 in the temperature range 2–60 K, and the volume fraction of each phase is temperature and field dependent. The ordering of Dy moments at T* = 12 K induces a transition from G-OO/C-AF to a C-OO/G-AF phase. Magnetic fields suppress the long-range order of Dy moments and thus the C-OO/G-AF phase below T*. The polarized moments induced at the Dy sublattice by external magnetic fields couple to the V 3d moments, and this coupling favors the G-OO/C-AF state. Also discussed is the effect of the Dy-V magnetic interaction and local structure distortion on the spin and orbital ordering in Dy₁₋xTbxVO₃.

  7. Dy-V magnetic interaction and local structure bias on the complex spin and orbital ordering in Dy₁₋xTbxVO₃ (x=0 and 0.2)

    DOE PAGES

    Yan, J.-Q.; Cao, H. B.; McGuire, M. A.; ...

    2013-06-10

    The spin and orbital ordering in Dy₁₋xTbxVO₃ (x=0 and 0.2) was studied by measuring x-ray powder diffraction, magnetization, specific heat, and neutron single-crystal diffraction. The results show that G-OO/C-AF and C-OO/G-AF phases coexist in Dy0.8Tb0.20VO3 in the temperature range 2–60 K, and the volume fraction of each phase is temperature and field dependent. The ordering of Dy moments at T* = 12 K induces a transition from G-OO/C-AF to a C-OO/G-AF phase. Magnetic fields suppress the long-range order of Dy moments and thus the C-OO/G-AF phase below T*. The polarized moments induced at the Dy sublattice by external magnetic fieldsmore » couple to the V 3d moments, and this coupling favors the G-OO/C-AF state. Also discussed is the effect of the Dy-V magnetic interaction and local structure distortion on the spin and orbital ordering in Dy₁₋xTbxVO₃.« less

  8. Preparation of Main-Chain Polymers Based on Novel Monomers with D-π-A Structure for Application in Organic Second-Order Nonlinear Optical Materials with Good Long-Term Stability.

    PubMed

    Ouyang, Canbin; Liu, Jialei; Liu, Qi; Li, Yuan; Yan, Dongdong; Wang, Qiuxia; Guo, Meixia; Cao, Aocheng

    2017-03-29

    Main-chain nonlinear optical polymers based on novel chromophores with special structures presented good solubility in most of the organic solvents. Polymers PE-1 and PE-2 attained the thermal decomposition temperatures of 305 and 223 °C and glass transition temperatures of 113 and 108 °C, and exhibited only negligible decay in the SHG signal baked at 85 °C over hundreds of hours, respectively. The SHG coefficients of poled films from polymers PE-1 and PE-2 were 26.3 and 35.8 pm/V, respectively. These results indicated that this class of polymers can be used in the preparation of organic electro-optic devices.

  9. Order and disorder in the local and long-range structure of the spin-glass pyrochlore, Tb{sub 2}Mo{sub 2}O{sub 7}

    SciTech Connect

    Jiang, Yu; Huq, Ashfia; Booth, Corwin H.; Ehlers, Georg; Greedan, John E.; Gardner, Jason S.

    2011-02-11

    To understand the origin of the spin-glass state in molybdate pyrochlores, the structure of Tb{sub 2}Mo{sub 2}O{sub 7} is investigated using two techniques: the long-range lattice structure was measured using neutron powder diffraction (NPD), and local structure information was obtained from the extended x-ray absorption fine structure (EXAFS) technique. While the long-range structure appears generally well ordered, enhanced mean-squared site displacements on the O(1) site and the lack of temperature dependence of the strongly anisotropic displacement parameters for both the Mo and O(1) sites indicate some disorder exists. Likewise, the local structure measurements indicate some Mo-Mo and Tb-O(1) nearest-neighbor disorder exists, similar to that found in the related spin-glass pyrochlore, Y{sub 2}Mo{sub 2}O{sub 7}. Although the freezing temperature in Tb{sub 2}Mo{sub 2}O{sub 7}, 25 K, is slightly higher than in Y{sub 2}Mo{sub 2}O{sub 7}, 22 K, the degree of local pair distance disorder is actually less in Tb{sub 2}Mo{sub 2}O{sub 7}. This apparent contradiction is considered in light of the interactions involved in the freezing process.

  10. Modeling of polypeptide chains as C alpha chains, C alpha chains with C beta, and C alpha chains with ellipsoidal lateral chains.

    PubMed Central

    Fogolari, F; Esposito, G; Viglino, P; Cattarinussi, S

    1996-01-01

    In an effort to reduce the number of degrees of freedom necessary to describe a polypeptide chain we analyze the statistical behavior of polypeptide chains when represented as C alpha chains, C alpha chains with C beta atoms attached, and C alpha chains with rotational ellipsoids as models of side chains. A statistical analysis on a restricted data set of 75 unrelated protein structures is performed. The comparison of the database distributions with those obtained by model calculation on very short polypeptide stretches allows the dissection of local versus nonlocal features of the distributions. The database distribution of the bend angles of polypeptide chains of pseudo bonded C alpha atoms spans a restricted range of values and shows a bimodal structure. On the other hand, the torsion angles of the C alpha chain may assume almost all possible values. The distribution is bimodal, but with a much broader probability distribution than for bend angles. The C alpha - C beta vectors may be taken as representative of the orientation of the lateral chain, as the direction of the bond is close to the direction of the vector joining C alpha to the ad hoc defined center of the "steric mass" of the side chain. Interestingly, both the bend angle defined by C alpha i-C alpha i+1-C beta i+1 and the torsional angle offset of the pseudo-dihedral C alpha i-C alpha i+1-C alpha i+2-C beta i+2 with respect to C alpha i-C alpha i+1-C alpha i+2-C alpha i+3 span a limited range of values. The latter results show that it is possible to give a more realistic representation of polypeptide chains without introducing additional degrees of freedom, i.e., by just adding to the C alpha chain a C beta with given side-chain properties. However, a more realistic description of side chains may be attained by modeling side chains as rotational ellipsoids that have roughly the same orientation and steric hindrance. To this end, we define the steric mass of an atom as proportional to its van der

  11. Evaluation of the Linear and Second-Order NLO Properties of Molecular Crystals within the Local Field Theory: Electron Correlation Effects, Choice of XC Functional, ZPVA Contributions, and Impact of the Geometry in the Case of 2-Methyl-4-nitroaniline.

    PubMed

    Seidler, Tomasz; Stadnicka, Katarzyna; Champagne, Benoît

    2014-05-13

    The linear [χ((1))] and second-order nonlinear [χ((2))] optical susceptibilities of the 2-methyl-4-nitroaniline (MNA) crystal are calculated within the local field theory, which consists of first computing the molecular properties, accounting for the dressing effects of the surroundings, and then taking into account the local field effects. Several aspects of these calculations are tackled with the aim of monitoring the convergence of the χ((1)) and χ((2)) predictions with respect to experiment by accounting for the effects of (i) the dressing field within successive approximations, of (ii) the first-order ZPVA corrections, and of (iii) the geometry. With respect to the reference CCSD-based results, besides double hybrid functionals, the most reliable exchange-correlation functionals are LC-BLYP for the static χ((1)) and CAM-B3LYP (and M05-2X, to a lesser extent) for the dynamic χ((1)) but they strongly underestimate χ((2)). Double hybrids perform better for χ((2)) but not necessarily for χ((1)), and, moreover, their performances are much similar to MP2, which is known to slightly overestimate β, with respect to high-level coupled-clusters calculations and, therefore, χ((2)). Other XC functionals with less HF exchange perform poorly with overestimations/underestimations of χ((1))/χ((2)), whereas the HF method leads to underestimations of both. The first-order ZPVA corrections, estimated at the B3LYP level, are usually small but not negligible. Indeed, after ZPVA corrections, the molecular polarizabilities and first hyperpolarizabilities increase by 2% and 5%, respectively, whereas their impact is magnified on the macroscopic responses with enhancements of χ((1)) by up to 5% and of χ((2)) by as much as 10%-12% at λ = 1064 nm. The geometry plays also a key role in view of predicting accurate susceptibilities, particularly for push-pull π-conjugated compounds such as MNA. So, the geometry optimized using periodic boundary conditions is characterized

  12. [Trophic chains in soil].

    PubMed

    Goncharov, A A; Tiunov, A V

    2013-01-01

    Trophic links of soil animals are extensively diverse but also flexible. Moreover, feeding activity of large soil saprotrophs often cascades into a range of ecosystem-level consequences via the ecological engineering. Better knowledge on the main sources of energy utilized by soil animals is needed for understanding functional structure of soil animal communities and their participation in the global carbon cycling. Using published and original data, we consider the relative importance of dead organic matter and saprotrophic microorganisms as a basal energy source in the detritus-based food chains, the feeding of endogeic macrofauna on the stabilized soil organic matter, and the role of recent photosynthate in the energy budget of soil communities. Soil food webs are spatially and functionally compartmentalized, though the separation of food chains into bacteria- and fungi-based channels seems to be an over-simplification. The regulation of the litter decomposition rates via top-down trophic interactions across more than one trophic level is only partly supported by experimental data, but mobile litter-dwelling predators play a crucial role in integrating local food webs within and across neighboring ecosystems.

  13. Finding gold in the supply chain.

    PubMed

    Caudle, Allen

    2009-12-01

    To optimize supply chain performance and achieve savings that enhance the bottom line, hospitals should: Generate purchase orders for every item purchased. Ensure the organization is protected from undue vendor influence. Keep track of where supply chain dollars are going. Review contracts regularly to ensure competitiveness. Have a contract for each product category. Buy only what the organization is sure to use. Get rid of excess inventory. Develop a strategic plan for continued supply chain savings.

  14. Order Up

    ERIC Educational Resources Information Center

    Gibeault, Michael

    2005-01-01

    Change orders. The words can turn the stomachs of administrators. Horror stories about change orders create fear and distrust among school officials, designers and builders. Can change orders be avoided? If car manufacturers can produce millions of intricately designed vehicles, why can't the same quality control be achieved on a construction…

  15. Health supply chain management.

    PubMed

    Zimmerman, Rolf; Gallagher, Pat

    2010-01-01

    This chapter gives an educational overview of: * The actual application of supply chain practice and disciplines required for service delivery improvement within the current health environment. * A rationale for the application of Supply Chain Management (SCM) approaches to the Health sector. * The tools and methods available for supply chain analysis and benchmarking. * Key supply chain success factors.

  16. High-visibility time-bin entanglement for testing chained Bell inequalities

    NASA Astrophysics Data System (ADS)

    Tomasin, Marco; Mantoan, Elia; Jogenfors, Jonathan; Vallone, Giuseppe; Larsson, Jan-Åke; Villoresi, Paolo

    2017-03-01

    The violation of Bell's inequality requires a well-designed experiment to validate the result. In experiments using energy-time and time-bin entanglement, initially proposed by Franson in 1989, there is an intrinsic loophole due to the high postselection. To obtain a violation in this type of experiment, a chained Bell inequality must be used. However, the local realism bound requires a high visibility in excess of 94.63% in the time-bin entangled state. In this work, we show how such a high visibility can be reached in order to violate a chained Bell inequality with six, eight, and ten terms.

  17. Asymmetric magnon excitation by spontaneous toroidal ordering

    DOE PAGES

    Hayami, Satoru; Kusunose, Hiroaki; Motome, Yukitoshi

    2016-04-12

    The effects of spontaneous toroidal ordering on magnetic excitation are theoretically investigated for a localized spin model that includes a staggered Dzyaloshinsky–Moriya interaction and anisotropic exchange interactions, which arise from the antisymmetric spin–orbit coupling and the multiorbital correlation effect. We show that the model exhibits a Néel-type antiferromagnetic order, which simultaneously accompanies a ferroic toroidal order. We find that the occurrence of toroidal order modulates the magnon dispersion in an asymmetric way with respect to the wave number: a toroidal dipole order on the zigzag chain leads to a band-bottom shift, while a toroidal octupole order on the honeycomb latticemore » gives rise to a valley splitting. These asymmetric magnon excitations could be a source of unusual magnetic responses, such as nonreciprocal magnon transport. A variety of modulations are discussed while changing the lattice and magnetic symmetries. Furthermore, the implications regarding candidate materials for asymmetric magnon excitations are presented.« less

  18. Closed Circular Chains

    ERIC Educational Resources Information Center

    Caglayan, Günhan

    2016-01-01

    A Steiner chain is defined as the sequence of n circles that are all tangent to two given non-intersecting circles. A closed chain, in particular, is one in which every circle in the sequence is tangent to the previous and next circles of the chain. In a closed Steiner chain the first and the "n"th circles of the chain are also tangent…

  19. Electronic decay through carbon chains

    NASA Astrophysics Data System (ADS)

    Kuleff, Alexander I.

    2017-01-01

    Using the multielectron wave-packet propagation method the electronic decay of O2s vacancy in fluorinated cumulenones, OCnF2 , containing a chain of up to five carbons is traced in time and space. It is shown that in all studied cases this state decays non-locally by emitting an electron from the remote fluorines. Even in the pentatetraenone case, where the oxygen and the flourines are more than 7 Å apart, this non-local decay is extremely efficient, with a time constant of about 5 fs. The process can be viewed as an ultrafast energy transfer through the carbon chain and thus our systematic study allows to shed some light on the dependence of the time scale of the electron-correlation driven energy transfer through a medium.

  20. Fast analysis of radionuclide decay chain migration

    NASA Astrophysics Data System (ADS)

    Chen, J. S.; Liang, C. P.; Liu, C. W.; Li, L.

    2014-12-01

    A novel tool for rapidly predicting the long-term plume behavior of an arbitrary length radionuclide decay chain is presented in this study. This fast tool is achieved based on generalized analytical solutions in compact format derived for a set of two-dimensional advection-dispersion equations coupled with sequential first-order decay reactions in groundwater system. The performance of the developed tool is evaluated by a numerical model using a Laplace transform finite difference scheme. The results of performance evaluation indicate that the developed model is robust and accurate. The developed model is then used to fast understand the transport behavior of a four-member radionuclide decay chain. Results show that the plume extents and concentration levels of any target radionuclide are very sensitive to longitudinal, transverse dispersion, decay rate constant and retardation factor. The developed model are useful tools for rapidly assessing the ecological and environmental impact of the accidental radionuclide releases such as the Fukushima nuclear disaster where multiple radionuclides leaked through the reactor, subsequently contaminating the local groundwater and ocean seawater in the vicinity of the nuclear plant.

  1. Semiflexible chains in confined spaces

    NASA Astrophysics Data System (ADS)

    Morrison, Greg; Thirumalai, D.

    2009-01-01

    We develop an analytical method for studying the properties of a noninteracting wormlike chain (WLC) in confined geometries. The mean-field-like theory replaces the rigid constraints of confinement with average constraints, thus allowing us to develop a tractable method for treating a WLC wrapped on the surface of a sphere, and fully encapsulated within it. The efficacy of the theory is established by reproducing the exact correlation functions for a WLC confined to the surface of a sphere. In addition, the coefficients in the free energy are exactly calculated. We also describe the behavior of a surface-confined chain under external tension that is relevant for single molecule experiments on histone-DNA complexes. The force-extension curves display spatial oscillations, and the extension of the chain, whose maximum value is bounded by the sphere diameter, scales as f-1 at large forces, in contrast to the unconfined chain that approaches the contour length as f-1/2 . A WLC encapsulated in a sphere, that is relevant for the study of the viral encapsulation of DNA, can also be treated using the mean-field approach. The predictions of the theory for various correlation functions are in excellent agreement with Langevin simulations. We find that strongly confined chains are highly structured by examining the correlations using a local winding axis. The predicted pressure of the system is in excellent agreement with simulations but, as is known, is significantly lower than the pressures seen for DNA packaged in viral capsids.

  2. Exchangeable, stationary, and entangled chains of Gaussian states

    NASA Astrophysics Data System (ADS)

    Parthasarathy, K. R.; Sengupta, Ritabrata

    2015-10-01

    We explore conditions on the covariance matrices of a consistent chain of mean zero finite mode Gaussian states in order that the chain may be exchangeable or stationary. For an exchangeable chain, our conditions are necessary and sufficient. Every stationary Gaussian chain admits an asymptotic entropy rate. Whereas an exchangeable chain admits a simple expression for its entropy rate, in our examples of stationary chains, the same admits an integral formula based on the asymptotic eigenvalue distribution for Toeplitz matrices. An example of a stationary entangled Gaussian chain is given.

  3. Implementation of Analytical Energy Gradient of Spin-Dependent General Hartree-Fock Method Based on the Infinite-Order Douglas-Kroll-Hess Relativistic Hamiltonian with Local Unitary Transformation.

    PubMed

    Nakajima, Yuya; Seino, Junji; Nakai, Hiromi

    2016-05-10

    An analytical energy gradient for the spin-dependent general Hartree-Fock method based on the infinite-order Douglas-Kroll-Hess (IODKH) method was developed. To treat realistic systems, the local unitary transformation (LUT) scheme was employed both in energy and energy gradient calculations. The present energy gradient method was numerically assessed to investigate the accuracy in several diatomic molecules containing fifth- and sixth-period elements and to examine the efficiency in one-, two-, and three-dimensional silver clusters. To arrive at a practical calculation, we also determined the geometrical parameters of fac-tris(2-phenylpyridine)iridium and investigated the efficiency. The numerical results confirmed that the present method describes a highly accurate relativistic effect with high efficiency. The present method can be a powerful scheme for determining geometries of large molecules, including heavy-element atoms.

  4. Equilibrium distribution of the wave energy in a carbyne chain

    NASA Astrophysics Data System (ADS)

    Kovriguine, D. A.; Nikitenkova, S. P.

    2016-03-01

    The steady-state energy distribution of thermal vibrations at a given ambient temperature has been investigated based on a simple mathematical model that takes into account central and noncentral interactions between carbon atoms in a one-dimensional carbyne chain. The investigation has been performed using standard asymptotic methods of nonlinear dynamics in terms of the classical mechanics. In the first-order nonlinear approximation, there have been revealed resonant wave triads that are formed at a typical nonlinearity of the system under phase matching conditions. Each resonant triad consists of one longitudinal and two transverse vibration modes. In the general case, the chain is characterized by a superposition of similar resonant triplets of different spectral scales. It has been found that the energy equipartition of nonlinear stationary waves in the carbyne chain at a given temperature completely obeys the standard Rayleigh-Jeans law due to the proportional amplitude dispersion. The possibility of spontaneous formation of three-frequency envelope solitons in carbyne has been demonstrated. Heat in the form of such solitons can propagate in a chain of carbon atoms without diffusion, like localized waves.

  5. Subsidence and flexure along the Pratt-Welker seamount chain

    NASA Astrophysics Data System (ADS)

    Lambeck, K.; Penney, C. L.; Nakiboglu, S. M.; Coleman, R.

    1984-02-01

    A geophysical examination of the degree of isostatic compensation of guyots in the Pratt-Welker seamount chain in the Gulf of Alaska is presented in order to test the hypothesis of several previous studies that the origin of the Pratt-Welker chain cannot be attributed to a single cause. The test is carried out using GEOS 3 and Seasat altimeter data. The effective flexural rigidity of the lithosphere below all the seamounts in the chain is found to be less than about 10 to the 20th Nm, such that the isostatic state is local rather than regional. This may be the result of all seamounts having formed on an initially weak lithosphere. The subsidence of guyots in the chain is associated with numerous factors including thermal contraction of the seafloor, sediment loading, the flexure of the lithosphere prior to its subduction along the Aleutian Trench, and stress relaxation. The conclusions from the flexure and subsidence analyses are in agreement with the bulk of data from previous studies of the area.

  6. Evaluation of the RIO-IFDM-street canyon model chain

    NASA Astrophysics Data System (ADS)

    Lefebvre, W.; Van Poppel, M.; Maiheu, B.; Janssen, S.; Dons, E.

    2013-10-01

    Integration of all relevant spatial scales in concentration modeling is important for assessing the European limit values for NO2. The local NO2-concentrations are influenced by the regional background, the local emissions and the street canyon effects. Therefore, it is important to consistently combine all these contributions in the model setup which is used for such an assessment. In this paper, we present the results of an integrated model chain, consisting of an advanced measurement interpolation model, a bi-Gaussian plume model and a canyon model to simulate the street-level concentrations over the city of Antwerp, Belgium. The results of this model chain are evaluated against independent weekly averaged NO2 measurements at 49 locations in the city of Antwerp, during both a late autumn and a late spring week. It is shown that the model performed well, explaining between 62% and 87% of the spatial variance, with a RMSE between 5 and 6 μg m-1 and small biases. In addition to this overall validation, the performance of different components in the model chain is shown, in order to provide information on the importance of the different constituents.

  7. Characterization of qubit chains by Feynman probes

    NASA Astrophysics Data System (ADS)

    Tamascelli, Dario; Benedetti, Claudia; Olivares, Stefano; Paris, Matteo G. A.

    2016-10-01

    We address the characterization of qubit chains and assess the performances of local measurements compared to those provided by Feynman probes, i.e., nonlocal measurements realized by coupling a single-qubit register to the chain. We show that local measurements are suitable to estimate small values of the coupling and that a Bayesian strategy may be successfully exploited to achieve optimal precision. For larger values of the coupling Bayesian local strategies do not lead to a consistent estimate. In this regime, Feynman probes may be exploited to build a consistent Bayesian estimator that saturates the Cramér-Rao bound, thus providing an effective characterization of the chain. Finally, we show that ultimate bounds to precision, i.e., saturation of the quantum Cramér-Rao bound, may be achieved by a two-step scheme employing Feynman probes followed by local measurements.

  8. Ferro-Orbital Ordering Transition in Iron Telluride Fe1+yTe

    SciTech Connect

    Fobes, David; Zalinznyak, I.; Xu, Zhijun; Zhong, Ruidan; Gu, Genda; Tranquada, John M.; Harriger, Leland W.; Singh, D. K.; Garlea, Vasile O; Lumsden, Mark D; Winn, Barry L

    2014-01-01

    Fe1+yTe with y 0.05 exhibits a first-order phase transition on cooling to a state with a lowered structural symmetry, bicollinear antiferromagnetic order, and metallic conductivity, d /dT > 0. Here, we study samples with y = 0.09(1), where the frustration effects of the interstitial Fe decouple different orders, leading to a sequence of transitions. While the lattice distortion is closely followed by incommensurate magnetic order, the development of bicollinear order and metallic electronic coherence is uniquely associated with a separate hysteretic first-order transition, at a markedly lower temperature, to a phase with dramatically enhanced bond-order wave (BOW) order. The BOW state suggests ferro-orbital ordering, where electronic delocalization in ferromagnetic zigzag chains decreases local spin and results in metallic transport

  9. Ferro-Orbital Ordering Transition in Iron Telluride Fe1+yTe

    NASA Astrophysics Data System (ADS)

    Fobes, David; Zaliznyak, Igor A.; Xu, Zhijun; Zhong, Ruidan; Gu, Genda; Tranquada, John M.; Harriger, Leland; Singh, Deepak; Garlea, V. Ovidiu; Lumsden, Mark; Winn, Barry

    2014-05-01

    Fe1+yTe with y≲0.05 exhibits a first-order phase transition on cooling to a state with a lowered structural symmetry, bicollinear antiferromagnetic order, and metallic conductivity, dρ/dT>0. Here, we study samples with y=0.09(1), where the frustration effects of the interstitial Fe decouple different orders, leading to a sequence of transitions. While the lattice distortion is closely followed by incommensurate magnetic order, the development of bicollinear order and metallic electronic coherence is uniquely associated with a separate hysteretic first-order transition, at a markedly lower temperature, to a phase with dramatically enhanced bond-order wave (BOW) order. The BOW state suggests ferro-orbital ordering, where electronic delocalization in ferromagnetic zigzag chains decreases local spin and results in metallic transport.

  10. Ferro-orbital ordering transition in iron telluride Fe(1+y)Te.

    PubMed

    Fobes, David; Zaliznyak, Igor A; Xu, Zhijun; Zhong, Ruidan; Gu, Genda; Tranquada, John M; Harriger, Leland; Singh, Deepak; Garlea, V Ovidiu; Lumsden, Mark; Winn, Barry

    2014-05-09

    Fe(1+y)Te with y≲0.05 exhibits a first-order phase transition on cooling to a state with a lowered structural symmetry, bicollinear antiferromagnetic order, and metallic conductivity, dρ/dT>0. Here, we study samples with y=0.09(1), where the frustration effects of the interstitial Fe decouple different orders, leading to a sequence of transitions. While the lattice distortion is closely followed by incommensurate magnetic order, the development of bicollinear order and metallic electronic coherence is uniquely associated with a separate hysteretic first-order transition, at a markedly lower temperature, to a phase with dramatically enhanced bond-order wave (BOW) order. The BOW state suggests ferro-orbital ordering, where electronic delocalization in ferromagnetic zigzag chains decreases local spin and results in metallic transport.

  11. Laser amplifier chain

    DOEpatents

    Hackel, Richard P.

    1992-01-01

    A laser amplifier chain has a plurality of laser amplifiers arranged in a chain to sequentially amplify a low-power signal beam to produce a significantly higher-power output beam. Overall efficiency of such a chain is improved if high-gain, low efficiency amplifiers are placed on the upstream side of the chain where only a very small fraction of the total pumped power is received by the chain and low-gain, high-efficiency amplifiers are placed on the downstream side where a majority of pumping energy is received by the chain.

  12. Laser amplifier chain

    DOEpatents

    Hackel, R.P.

    1992-10-20

    A laser amplifier chain has a plurality of laser amplifiers arranged in a chain to sequentially amplify a low-power signal beam to produce a significantly higher-power output beam. Overall efficiency of such a chain is improved if high-gain, low efficiency amplifiers are placed on the upstream side of the chain where only a very small fraction of the total pumped power is received by the chain and low-gain, high-efficiency amplifiers are placed on the downstream side where a majority of pumping energy is received by the chain. 6 figs.

  13. Data-driven backward chaining

    NASA Technical Reports Server (NTRS)

    Haley, Paul

    1991-01-01

    The C Language Integrated Production System (CLIPS) cannot effectively perform sound and complete logical inference in most real-world contexts. The problem facing CLIPS is its lack of goal generation. Without automatic goal generation and maintenance, forward chaining can only deduce all instances of a relationship. Backward chaining, which requires goal generation, allows deduction of only that subset of what is logically true which is also relevant to ongoing problem solving. Goal generation can be mimicked in simple cases using forward chaining. However, such mimicry requires manual coding of additional rules which can assert an inadequate goal representation for every condition in every rule that can have corresponding facts derived by backward chaining. In general, for N rules with an average of M conditions per rule the number of goal generation rules required is on the order of N*M. This is clearly intractable from a program maintenance perspective. We describe the support in Eclipse for backward chaining which it automatically asserts as it checks rule conditions. Important characteristics of this extension are that it does not assert goals which cannot match any rule conditions, that 2 equivalent goals are never asserted, and that goals persist as long as, but no longer than, they remain relevant.

  14. Electronic and magnetic properties of spiral spin-density-wave states in transition-metal chains

    NASA Astrophysics Data System (ADS)

    Tanveer, M.; Ruiz-Díaz, P.; Pastor, G. M.

    2016-09-01

    The electronic and magnetic properties of one-dimensional (1D) 3 d transition-metal nanowires are investigated in the framework of density functional theory. The relative stability of collinear and noncollinear (NC) ground-state magnetic orders in V, Mn, and Fe monoatomic chains is quantified by computing the frozen-magnon dispersion relation Δ E (q ⃗) as a function of the spin-density-wave vector q ⃗. The dependence on the local environment of the atoms is analyzed by varying systematically the lattice parameter a of the chains. Electron correlation effects are explored by comparing local spin-density and generalized-gradient approximations to the exchange and correlation functional. Results are given for Δ E (q ⃗) , the local magnetic moments μ⃗i at atom i , the magnetization-vector density m ⃗(r ⃗) , and the local electronic density of states ρi σ(ɛ ) . The frozen-magnon dispersion relations are analyzed from a local perspective. Effective exchange interactions Ji j between the local magnetic moments μ⃗i and μ⃗j are derived by fitting the ab initio Δ E (q ⃗) to a classical 1D Heisenberg model. The dominant competing interactions Ji j at the origin of the NC magnetic order are identified. The interplay between the various Ji j is revealed as a function of a in the framework of the corresponding magnetic phase diagrams.

  15. An Investigation of the Influence of Chain Length on the Interfacial Ordering of L-Lysine and L-Proline and Their Homopeptides at Hydrophobic and Hydrophilic Interfaces Studied by Sum Frequency Generation and Quartz Crystal Microbalance

    SciTech Connect

    York, R.L.; Holinga, G.J.; Somorjai, G.A.

    2009-02-23

    Sum frequency generation vibrational spectroscopy (SFG) and quartz crystal microbalance with dissipation monitoring (QCM-D) are employed to study the interfacial structure and adsorbed amount of the amino acids l-lysine and l-proline and their corresponding homopeptides, poly-l-lysine and poly-l-proline, at two liquid-solid interfaces. SFG and QCM-D experiments of these molecules are carried out at the interface between phosphate buffered saline at pH 7.4 (PBS) and the hydrophobic deuterated polystyrene (d{sub 8}-PS) surface as well as the interface between PBS and hydrophilic fused silica (SiO{sub 2}). The SFG spectra of the amino acids studied here are qualitatively similar to their corresponding homopeptides; however, the SFG signal from amino acids at the solid/PBS interface is smaller in magnitude relative to their more massive homopeptides at the concentrations studied here. Substantial differences are observed in SFG spectra for each species between the hydrophobic d{sub 8}-PS and the hydrophilic SiO{sub 2} liquid-solid interfaces, suggesting surface-dependent interfacial ordering of the biomolecules. Over the range of concentrations used in this study, QCM-D measurements also indicate that on both surfaces poly-l-lysine adsorbs to a greater extent than its constituent amino acid l-lysine. The opposite trend is demonstrated by poly-l-proline which sticks to both surfaces less extensively than its corresponding amino acid, l-proline. Lastly, we find that the adsorption of the molecules studied here can have a strong influence on interfacial water structure as detected in the SFG spectra.

  16. Singlet fission in linear chains of molecules

    SciTech Connect

    Ambrosio, Francesco E-mail: A.Troisi@warwick.ac.uk; Troisi, Alessandro E-mail: A.Troisi@warwick.ac.uk

    2014-11-28

    We develop a model configuration interaction Hamiltonian to study the electronic structure of a chain of molecules undergoing singlet fission. We first consider models for dimer and trimer and then we use a matrix partitioning technique to build models of arbitrary size able to describe the relevant electronic structure for singlet fission in linear aggregates. We find that the multi-excitonic state (ME) is stabilized at short inter-monomer distance and the extent of this stabilization depends upon the size of orbital coupling between neighboring monomers. We also find that the coupling between ME states located on different molecules is extremely small leading to bandwidths in the order of ∼10 meV. This observation suggests that multi-exciton states are extremely localized by electron-phonon coupling and that singlet fission involves the transition between a relatively delocalized Frenkel exciton and a strongly localized multi-exciton state. We adopt the methodology commonly used to study non-radiative transitions to describe the singlet fission dynamics in these aggregates and we discuss the limit of validity of the approach. The results indicate that the phenomenology of singlet fission in molecular crystals is different in many important ways from what is observed in isolated dimers.

  17. Chain Of Test Contacts For Integrated Circuits

    NASA Technical Reports Server (NTRS)

    Lieneweg, Udo

    1989-01-01

    Test structure forms chain of "cross" contacts fabricated together with large-scale integrated circuits. If necessary, number of such chains incorporated at suitable locations in integrated-circuit wafer for determination of fabrication yield of contacts. In new structure, resistances of individual contacts determined: In addition to making it possible to identify local defects, enables generation of statistical distributions of contact resistances for prediction of "parametric" contact yield of fabrication process.

  18. Harmonic Chain with Velocity Flips: Thermalization and Kinetic Theory

    NASA Astrophysics Data System (ADS)

    Lukkarinen, Jani; Marcozzi, Matteo; Nota, Alessia

    2016-12-01

    We consider the detailed structure of correlations in harmonic chains with pinning and a bulk velocity flip noise during the heat relaxation phase which occurs on diffusive time scales, for t=O(L^2) where L is the chain length. It has been shown earlier that for non-degenerate harmonic interactions these systems thermalize, and the dominant part of the correlations is given by local thermal equilibrium determined by a temperature profile which satisfies a linear heat equation. Here we are concerned with two new aspects about the thermalization process: the first order corrections in 1 / L to the local equilibrium correlations and the applicability of kinetic theory to study the relaxation process. Employing previously derived explicit uniform estimates for the temperature profile, we first derive an explicit form for the first order corrections to the particle position-momentum correlations. By suitably revising the definition of the Wigner transform and the kinetic scaling limit we derive a phonon Boltzmann equation whose predictions agree with the explicit computation. Comparing the two results, the corrections can be understood as arising from two different sources: a current-related term and a correction to the position-position correlations related to spatial changes in the phonon eigenbasis.

  19. Entangled polymer chain melts: orientation and deformation dependent tube confinement and interchain entanglement elasticity.

    PubMed

    Sussman, Daniel M; Schweizer, Kenneth S

    2013-12-21

    The phenomenological reptation-tube model is based on a single chain perspective and was originally proposed to explain the remarkable viscoelastic properties of dense entangled polymer liquids. However, simulations over the last two decades have revealed a fundamental tension in the model: it assumes that bonded, single-chain backbone stresses are the sole polymer contribution to the slowly relaxing component of stress storage and elasticity, but mounting evidence suggests that at the local level of forces it is interchain contributions that dominate, as in simple liquids. Here we show that based on a chain model constructed at the level of self-consistently determined primitive paths, an explicit force-level treatment of the correlated intermolecular contributions to stress that arise from chain uncrossability can essentially quantitatively predict the entanglement plateau modulus associated with the soft rubbery response of polymer liquids. Analogies to transient localization and elasticity in glass-forming liquids are identified. Predictions for the effect of macroscopic deformation and anisotropic orientational order on the tube diameter are also made. Based on the interchain stress perspective the theory reproduces some aspects of the rheological response to shear and extensional deformations associated with the single chain tube model.

  20. THz Local Oscillator Technology

    NASA Technical Reports Server (NTRS)

    Mehdi, Imran

    2004-01-01

    The last decade has seen a number of technological advancements that have now made it possible to implement fully solid state local oscillator chains up to 2 THz. These chains are composed of cascaded planar multiplier stages that are pumped with W-band high power sources. The high power W-band sources are achieved by power combining MMIC amplifiers and can provide in access of 150 mW with about 10% bandwidth. Planar diode technology has also enabled novel circuit topologies that can take advantage of the high input power and demonstrate significant efficiencies well into the THz range. Cascaded chains to 1.9 THz have now been demonstrated with enough output power to successfully pump hot-electron bolometer mixers in this frequency range. An overview of the current State-of-the-Art of the local oscillator technology will be presented along with highlighting future trends and challenges.

  1. Switching of antiferromagnetic chains with magnetic pulses

    NASA Astrophysics Data System (ADS)

    Tao, Kun; Polyakov, Oleg P.; Stepanyuk, Valeri S.

    2016-04-01

    Recent experimental studies have demonstrated the possibility of information storage in short antiferromagnetic chains on an insulator substrate [S. Loth et al., Science 335, 196 (2012), 10.1126/science.1214131]. Here, using the density functional theory and atomistic spin dynamics simulations, we show that a local magnetic control of such chains with a magnetic tip and magnetic pulses can be used for fast switching of their magnetization. Furthermore, by changing the position of the tip one can engineer the magnetization dynamics of the chains.

  2. Land and World Order.

    ERIC Educational Resources Information Center

    Mische, Patricia, Ed.; And Others

    1982-01-01

    The papers in this publication discuss the land and how what happens to the land affects us. The publication is one in a series of monographs that examine the linkages between local and global concerns and explore alternative world futures. Examples of topics discussed in the papers follow. The paper "Land and World Order" examines…

  3. Statistical mechanics of helical wormlike chains. XVI. Excluded-volume effect on the mean-square electric dipole moment

    NASA Astrophysics Data System (ADS)

    Yoshizaki, Takenao; Yamakawa, Hiromi

    1993-03-01

    The expansion factor αμ for the mean-square electric dipole moment is studied on the basis of the helical wormlike chain with the excluded-volume effect incorporated in the Yamakawa-Stockmayer-Shimada scheme. A general expression is formulated for the first-order perturbation coefficient Kμ(L) for the chain of total contour length L. The asymptotic solution for Kμ(L) in the limit of L→∞ is evaluated analytically in the Daniels approximation by an application of the operational method. In contradiction to the common notion, it is found that, in the case of κ0τ0≠0 with κ0 and τ0 being the constant curvature and torsion, respectively, of the characteristic helix, Kμ(∞) does not vanish even for the chain having a local electric dipole moment vector perpendicular to the chain contour, indicating that αμ diverges with increasing molecular weight.

  4. Gushing metal chain

    NASA Astrophysics Data System (ADS)

    Belyaev, Alexander; Sukhanov, Alexander; Tsvetkov, Alexander

    2016-03-01

    This article addresses the problem in which a chain falls from a glass from some height. This phenomenon demonstrates a paradoxical rise of the chain over the glass. To explain this effect, an initial hypothesis and an appropriate theory are proposed for calculating the steady fall parameters of the chain. For this purpose, the modified Cayley's problem of falling chain given its rise due to the centrifugal force of upward inertia is solved. Results show that the lift caused by an increase in linear density at the part of chain where it is being bent (the upper part) is due to the convergence of the chain balls to one another. The experiments confirm the obtained estimates of the lifting chain.

  5. Improving the cold chain for vaccines.

    PubMed

    Lloyd, J S

    1977-01-01

    The cold chain may be defined as a system for transporting and storing vaccines at very low temperataures, particularly in tropical countries. In Ghana, efforts are being made, with the assistance of the World Health Organization (WHO) to develop and test a new cold chain technology. Emphasis is on local production in order to meet the needs of the countrywide immunization program, and, if possible, of similar programs in other West African nations. Focus in this discussion is on the losses resulting from mishandling of vaccines during storage and in transit through various stages in the cold chain as well as the problems, requirements, and proposed solutions. In most countries with immunization programs, breakdowns in refrigeration during the transport and storage of vaccines in remote rural areas or at the regional and national central stores have led to great losses of vaccine. The losses are often caused by inappropriate management and technology. The most promising recent development in the area of storage is an enzyme-based time/temperature indicator contained in a paper tab which is attached to the vaccine packet. In order to reduce to a minimum the handling of vaccines at the national central store it is proposed that the ministry of health submit details of regional requirements in their requisition to the manufacturer. Then the manufacturer can make presealed packages which are dispatched by air to the national central store and from there to the regions, while they are still sealed. Insulated boxes for this purpose have been tested in Sweden and been shown to maintain deep-freezing temperatures for 5 days. Road communications to the regional centers are good in Ghana and the 5-day cold boxes give adequate safety margins. The plan for the immunization program in Ghana is to employ a combination of teams from both fixed and mobile centers. 3 contacts, 3 months apart, will be made by the fixed teams; mobile teams will make 2 contacts, 2 months apart. Mobile

  6. Orientational order parameter estimated from molecular polarizabilities - an optical study

    NASA Astrophysics Data System (ADS)

    Lalitha Kumari, J.; Datta Prasad, P. V.; Madhavi Latha, D.; Pisipati, V. G. K. M.

    2012-01-01

    An optical study of N-(p-n-alkyloxybenzylidene)-p-n-butyloxyanilines, nO.O4 compounds with the alkoxy chain number n = 1, 3, 6, 7, and 10 has been carried out by measuring the refractive indices using modified spectrometer and direct measurement of birefringence employing the Newton's rings method. Further, the molecular polarizability anisotropies are evaluated using Lippincott δ-function model, the molecular vibration method, Haller's extrapolation method, and scaling factor method. The molecular polarizabilities α e and α 0 are calculated using Vuk's isotropic and Neugebauer anisotropic local field models. The order parameter S is estimated by employing the molecular polarizability values determined from experimental refractive indices and density data and the polarizability anisotropy values. Further, the order parameter S is also obtained directly from the birefringence data. A comparison has been carried out among the order parameter obtained from different ways and the results are compared with the body of the data available in the literature.

  7. Bayesian seismic tomography by parallel interacting Markov chains

    NASA Astrophysics Data System (ADS)

    Gesret, Alexandrine; Bottero, Alexis; Romary, Thomas; Noble, Mark; Desassis, Nicolas

    2014-05-01

    The velocity field estimated by first arrival traveltime tomography is commonly used as a starting point for further seismological, mineralogical, tectonic or similar analysis. In order to interpret quantitatively the results, the tomography uncertainty values as well as their spatial distribution are required. The estimated velocity model is obtained through inverse modeling by minimizing an objective function that compares observed and computed traveltimes. This step is often performed by gradient-based optimization algorithms. The major drawback of such local optimization schemes, beyond the possibility of being trapped in a local minimum, is that they do not account for the multiple possible solutions of the inverse problem. They are therefore unable to assess the uncertainties linked to the solution. Within a Bayesian (probabilistic) framework, solving the tomography inverse problem aims at estimating the posterior probability density function of velocity model using a global sampling algorithm. Markov chains Monte-Carlo (MCMC) methods are known to produce samples of virtually any distribution. In such a Bayesian inversion, the total number of simulations we can afford is highly related to the computational cost of the forward model. Although fast algorithms have been recently developed for computing first arrival traveltimes of seismic waves, the complete browsing of the posterior distribution of velocity model is hardly performed, especially when it is high dimensional and/or multimodal. In the latter case, the chain may even stay stuck in one of the modes. In order to improve the mixing properties of classical single MCMC, we propose to make interact several Markov chains at different temperatures. This method can make efficient use of large CPU clusters, without increasing the global computational cost with respect to classical MCMC and is therefore particularly suited for Bayesian inversion. The exchanges between the chains allow a precise sampling of the

  8. Secretion of laminin alpha 2 chain in cerebrospinal fluid.

    PubMed

    Yamada, H; Hori, H; Tanaka, T; Fujita, S; Fukuta-Ohi, H; Hojo, S; Tamura, A; Shimizu, T; Matsumura, K

    1995-11-27

    The absence of laminin alpha 2 chain causes muscle cell degeneration and peripheral dysmyelination in congenital muscular dystrophy patients and dy mice, suggesting its role in the maintenance of sarcolemmal architecture and peripheral myelinogenesis. Here we demonstrate the secretion of laminin alpha 2 chain in cerebrospinal fluid (CSF). Laminin alpha 2 chain was detected as a minor component of the total CSF proteins or glycoproteins. Laminin alpha 2 chain was localized in the cytoplasm of epithelial cells of choroid plexus, suggesting active secretion. Our results suggest that immunochemical analysis of CSF laminin alpha 2 chain could be useful as an aid for the diagnosis of congenital muscular dystrophy.

  9. Chain entanglements. I. Theory

    NASA Astrophysics Data System (ADS)

    Fixman, Marshall

    1988-09-01

    A model of concentrated polymer solution dynamics is described. The forces in a linear generalized Langevin equation for the motion of a probe chain are derived on the assumption that all relaxation of the forces is due to motion of the surrounding matrix. Vicinal chain displacements are classified as viscoelastic deformation, reptation, and minor residual fluctuations. The latter provide a torsional relaxation of the primitive path that minimizes the significance of transverse forces on the probe chain. All displacements of vicinal segments are assumed proportional to the forces that they exert on the probe chain. In response to an external force, the displacement of the probe chain relative to a laboratory frame is increased by viscoelastic deformation of the matrix, but reptative diffusion relative to the deforming matrix is slowed down. The net effect on translational diffusion is negligible if the probe and vicinal chains have the same chain length N, but the friction constant for reptative motion is increased by a factor N1-xs. xs=1/2 if Gaussian conformational statistics applies during the disengagement process, while xs =0.6 if excluded volume statistics applies. The translational friction constant is βp ˜N2, as in reptation theory, but the viscosity is η˜N4-xs . The persistence of entanglements during the translational diffusion of the probe chain across many radii of gyration is rationalized pictorially in terms of correlated reptative motion of the probe and vicinal chains.

  10. Local spin dynamics at low temperature in the slowly relaxing molecular chain [Dy(hfac)3(NIT(C6H4OPh))]: A μ{sup +} spin relaxation study

    SciTech Connect

    Arosio, Paolo Orsini, Francesco; Corti, Maurizio; Mariani, Manuel; Bogani, Lapo; Caneschi, Andrea; Lago, Jorge; Lascialfari, Alessandro

    2015-05-07

    The spin dynamics of the molecular magnetic chain [Dy(hfac){sub 3}(NIT(C{sub 6}H{sub 4}OPh))] were investigated by means of the Muon Spin Relaxation (μ{sup +}SR) technique. This system consists of a magnetic lattice of alternating Dy(III) ions and radical spins, and exhibits single-chain-magnet behavior. The magnetic properties of [Dy(hfac){sub 3}(NIT(C{sub 6}H{sub 4}OPh))] have been studied by measuring the magnetization vs. temperature at different applied magnetic fields (H = 5, 3500, and 16500 Oe) and by performing μ{sup +}SR experiments vs. temperature in zero field and in a longitudinal applied magnetic field H = 3500 Oe. The muon asymmetry P(t) was fitted by the sum of three components, two stretched-exponential decays with fast and intermediate relaxation times, and a third slow exponential decay. The temperature dependence of the spin dynamics has been determined by analyzing the muon longitudinal relaxation rate λ{sub interm}(T), associated with the intermediate relaxing component. The experimental λ{sub interm}(T) data were fitted with a corrected phenomenological Bloembergen-Purcell-Pound law by using a distribution of thermally activated correlation times, which average to τ = τ{sub 0} exp(Δ/k{sub B}T), corresponding to a distribution of energy barriers Δ. The correlation times can be associated with the spin freezing that occurs when the system condenses in the ground state.

  11. Theoretical Studies of Relatively Rigid Polymer Chains.

    DTIC Science & Technology

    1982-12-01

    energies Chain packing Intermolecular interactions Polarizability Polybenzobisoxazoles Electrical conductivitj 20. ATTRACT (Continue an reverse side if...of these materials, the ordering of the chains, and the mechanical strength of the resulting films or fibers . The basic goals are thus a molecular...be used to prepare films and fibers having unusual strength and thermal stability. They are, however, very nearly intract- able unless some atoms or

  12. Supreme: Supply Chain Integration by Reconfigurable Modules

    NASA Astrophysics Data System (ADS)

    Nishioka, Y.; Kasai, F.; Kamio, Y.

    This paper deals with dynamic supply chain configuration problems for one-of-a-kind production (OKP) environment. We propose an architecture named SUPREME, which supports collaborative planning and scheduling for web-based virtual enterprises. In this architecture, each system is located on the site of the network members as well as on the site of the supply chain coordinator, who performs as an agent configuring and managing the supply chain dynamically. A prototype system of SUPREME is developed and illustrated in order to evaluate effectiveness of the proposed architecture.

  13. Ground states for nonuniform periodic Ising chains.

    PubMed

    Martínez-Garcilazo, J P; Ramírez, C

    2015-04-01

    We generalize Morita's works [J. Phys. A 7, 289 (1974); J. Phys. A 7, 1613 (1974)] on ground states of Ising chains, for chains with a periodic structure and different spins, to any interaction order. The main assumption is translational invariance. The length of the irreducible blocks is a multiple of the period of the chain. If there is parity invariance, it restricts the length in general only in the diatomic case. There are degenerated states and under certain circumstances there could be nonregular ground states. We illustrate the results and give the ground state diagrams in several cases.

  14. Structural Origins of Martian Pit Chains

    NASA Astrophysics Data System (ADS)

    Wyrick, D.; Ferrill, D. A.; Morris, A. P.; Colton, S. L.; Sims, D. W.

    2003-12-01

    Pit craters are circular to elliptical depressions found in alignments (chains), which in many cases coalesce into linear troughs, and are common on the surface of Mars. Pit craters lack an elevated rim, ejecta deposits, or lava flows that are associated with impact craters or calderas. It is generally agreed that these features are formed by collapse into a subsurface cavity. Hypotheses regarding the formation of pit crater chains require development of a substantial subsurface void to accommodate collapse of the overlying sediments. Suggested mechanisms of formation include: collapsed lava tubes, dike swarms, collapsed magma chamber, karst dissolution, fissuring beneath loose material, and dilational faulting. The research described here is intended to constrain current interpretations of pit crater chain formation by analyzing their distribution and morphology. The western hemisphere of Mars was systematically mapped using Mars Orbiter Camera (MOC) images to generate ArcView Geographic Information System (GIS) coverages. All visible pit crater chains were mapped, including their orientations and associations with other structures. We found that pit chains commonly occur in areas that show regional extension or local fissuring. There is a strong correlation between pit chains and fault-bounded grabens. Frequently, there are transitions along strike from (i) visible faulting to (ii) faults and pits to (iii) pits alone. We performed a detailed quantitative analysis of pit crater morphology using MOC narrow angle images, Thermal Emission Imaging System (THEMIS) visual images and Mars Orbiter Laser Altimeter (MOLA) data. This allowed us to interpret a pattern of pit chain evolution and calculate pit depth, slope, and volume. The information collected in the study was then compared with non-Martian examples of pit chains and physical analog models. We evaluated the various mechanisms for pit chain development based on the data collected and conclude that dilational

  15. Plastic deformation in a metallic granular chain

    NASA Astrophysics Data System (ADS)

    Musson, Ryan W.; Carlson, William

    2016-03-01

    Solitary wave response was investigated in a metallic granular chain-piston system using LS-DYNA. A power law hardening material model was used to show that localized plastic deformation is present in a metallic granular chain for an impact velocity of 0.5 m/s. This loss due to plastic deformation was quantified via impulse, and it was shown that the loss scales nearly linearly with impact velocity. Therefore, metallic grains may not be suitable for devices that require high-amplitude solitary waves. There would be too much energy lost to plastic deformation. One can assume that ceramics will behave elastically; therefore, the response of an aluminum oxide granular chain was compared to that of a steel chain.

  16. On Substrate for Atomic Chain Electronics

    NASA Technical Reports Server (NTRS)

    Yamada, Toshishige; Bauschlicher, Charles W., Jr.; Partridge, Harry; Saini, Subhash (Technical Monitor)

    1998-01-01

    A substrate for future atomic chain electronics, where adatoms are placed at designated positions and form atomically precise device components, is studied theoretically. The substrate has to serve as a two-dimensional template for adatom mounting with a reasonable confinement barrier and also provide electronic isolation, preventing unwanted coupling between independent adatom structures. However, the two requirements conflict. For excellent electronic isolation, we may seek adatom confinement via van der Waals interaction without chemical bonding to the substrate atoms, but the confinement turns out to be very weak and hence unsatisfactory. An alternative chemical bonding scheme with excellent structural strength is examined, but even fundamental adatom chain properties such as whether chains are semiconducting or metallic are strongly influenced by the nature of the chemical bonding, and electronic isolation is not always achieved. Conditions for obtaining semiconducting chains with well-localized surface-modes, leading to good isolation, are clarified and discussed.

  17. Topology in Ordered Phases

    NASA Astrophysics Data System (ADS)

    Tanda, Satoshi; Matsuyama, Toyoki; Oda, Migaku; Asano, Yasuhiro; Yakubo, Kousuke

    2006-08-01

    .]. Nanofibers of hydrogen storage alloy / I. Saita ... [et al.]. Synthesis of stable icosahedral quasicrystals in Zn-Sc based alloys and their magnetic properties / S. Kashimoto and T. Ishimasa. One-armed spiral wave excited by eam pressure in accretion disks in Be/X-Ray binaries / K. Hayasaki and A. T. Okazaki -- IV. Topological defects and excitations. Topological excitations in the ground state of charge density wave systems / P. Monceau. Soliton transport in nanoscale charge-density-wave systems / K. Inagaki, T. Toshima and S. Tanda. Topological defects in triplet superconductors UPt3, Sr[symbol]RuO[symbol], etc. / K. Maki ... [et al.]. Microscopic structure of vortices in type II superconductors / K. Machida ... [et al.]. Microscopic neutron investigation of the Abrikosov state of high-temperature superconductors / J. Mesot. Energy dissipation at nano-scale topological defects of high-Tc superconductors: microwave study / A. Maeda. Pressure induced topological phase transition in the heavy Fermion compound CeAl[symbol] / H. Miyagawa ... [et al.]. Explanation for the unusual orientation of LSCO square vortex lattice in terms of nodal superconductivity / M. Oda. Local electronic states in Bi[symbol]Sr[symbol]CaCu[symbol]O[symbol] / A. Hashimoto ... [et al.] -- V. Topology in quantum phenomena. Topological vortex formation in a Bose-Einstein condensate of alkali-metal atoms / M. Nakahara. Quantum phase transition of [symbol]He confined in nano-porous media / K. Shirahama, K. Yamamoto and Y. Shibayama. A new mean-field theory for Bose-Einstein condensates / T. Kita. Spin current in topological cristals / Y. Asano. Antiferromagnetic defects in non-magnetic hidden order of the heavy-electron system URu[symbol]Si[symbol] / H. Amitsuka, K. Tenya and M. Yokoyama. Magnetic-field dependences of thermodynamic quantities in the vortex state of Type-II superconductors / K. Watanabe, T. Kita and M. Arai. Three-magnon-mediated nuclear spin relaxation in quantum ferrimagnets of topological

  18. Chain Reaction Polymerization.

    ERIC Educational Resources Information Center

    McGrath, James E.

    1981-01-01

    The salient features and importance of chain-reaction polymerization are discussed, including such topics as the thermodynamics of polymerization, free-radical polymerization kinetics, radical polymerization processes, copolymers, and free-radical chain, anionic, cationic, coordination, and ring-opening polymerizations. (JN)

  19. Critical Chain Exercises

    ERIC Educational Resources Information Center

    Doyle, John Kevin

    2010-01-01

    Critical Chains project management focuses on holding buffers at the project level vs. task level, and managing buffers as a project resource. A number of studies have shown that Critical Chain project management can significantly improve organizational schedule fidelity (i.e., improve the proportion of projects delivered on time) and reduce…

  20. Supersolitons: Solitonic Excitations in Atomic Soliton Chains

    SciTech Connect

    Novoa, David; Michinel, Humberto; Perez-Garcia, Victor M.

    2008-10-03

    We show that, by tuning interactions in nonintegrable vector nonlinear Schroedinger equations modeling Bose-Einstein condensates and other relevant physical systems, it is possible to achieve a regime of elastic particlelike collisions between solitons. This would allow one to construct a Newton's cradle with solitons and supersolitons: localized collective excitations in solitary-wave chains.

  1. Quasiparticle band structure of infinite hydrogen fluoride and hydrogen chloride chains.

    PubMed

    Buth, Christian

    2006-10-21

    We study the quasiparticle band structure of isolated, infinite (HF)(infinity) and (HCl)(infinity) bent (zigzag) chains and examine the effect of the crystal field on the energy levels of the constituent monomers. The chains are one of the simplest but realistic models of the corresponding three-dimensional crystalline solids. To describe the isolated monomers and the chains, we set out from the Hartree-Fock approximation, harnessing the advanced Green's function methods local molecular orbital algebraic diagrammatic construction (ADC) scheme and local crystal orbital ADC (CO-ADC) in a strict second order approximation, ADC(2,2) and CO-ADC(2,2), respectively, to account for electron correlations. The configuration space of the periodic correlation calculations is found to converge rapidly only requiring nearest-neighbor contributions to be regarded. Although electron correlations cause a pronounced shift of the quasiparticle band structure of the chains with respect to the Hartree-Fock result, the bandwidth essentially remains unaltered in contrast to, e.g., covalently bound compounds.

  2. Global analysis of SUMO chain function reveals multiple roles in chromatin regulation

    PubMed Central

    Srikumar, Tharan; Lewicki, Megan C.; Costanzo, Michael; Tkach, Johnny M.; van Bakel, Harm; Tsui, Kyle; Johnson, Erica S.; Brown, Grant W.; Andrews, Brenda J.; Boone, Charles; Giaever, Guri; Nislow, Corey

    2013-01-01

    Like ubiquitin, the small ubiquitin-related modifier (SUMO) proteins can form oligomeric “chains,” but the biological functions of these superstructures are not well understood. Here, we created mutant yeast strains unable to synthesize SUMO chains (smt3allR) and subjected them to high-content microscopic screening, synthetic genetic array (SGA) analysis, and high-density transcript profiling to perform the first global analysis of SUMO chain function. This comprehensive assessment identified 144 proteins with altered localization or intensity in smt3allR cells, 149 synthetic genetic interactions, and 225 mRNA transcripts (primarily consisting of stress- and nutrient-response genes) that displayed a >1.5-fold increase in expression levels. This information-rich resource strongly implicates SUMO chains in the regulation of chromatin. Indeed, using several different approaches, we demonstrate that SUMO chains are required for the maintenance of normal higher-order chromatin structure and transcriptional repression of environmental stress response genes in budding yeast. PMID:23547032

  3. Global analysis of SUMO chain function reveals multiple roles in chromatin regulation.

    PubMed

    Srikumar, Tharan; Lewicki, Megan C; Costanzo, Michael; Tkach, Johnny M; van Bakel, Harm; Tsui, Kyle; Johnson, Erica S; Brown, Grant W; Andrews, Brenda J; Boone, Charles; Giaever, Guri; Nislow, Corey; Raught, Brian

    2013-04-01

    Like ubiquitin, the small ubiquitin-related modifier (SUMO) proteins can form oligomeric "chains," but the biological functions of these superstructures are not well understood. Here, we created mutant yeast strains unable to synthesize SUMO chains (smt3(allR)) and subjected them to high-content microscopic screening, synthetic genetic array (SGA) analysis, and high-density transcript profiling to perform the first global analysis of SUMO chain function. This comprehensive assessment identified 144 proteins with altered localization or intensity in smt3(allR) cells, 149 synthetic genetic interactions, and 225 mRNA transcripts (primarily consisting of stress- and nutrient-response genes) that displayed a >1.5-fold increase in expression levels. This information-rich resource strongly implicates SUMO chains in the regulation of chromatin. Indeed, using several different approaches, we demonstrate that SUMO chains are required for the maintenance of normal higher-order chromatin structure and transcriptional repression of environmental stress response genes in budding yeast.

  4. Real-time polymerase chain reaction, in situ hybridization and immunohistochemical localization of insulin-like growth factor-I and myostatin during development of Dicentrarchus labrax (Pisces: Osteichthyes).

    PubMed

    Patruno, Marco; Sivieri, Susanna; Poltronieri, Carlo; Sacchetto, Roberta; Maccatrozzo, Lisa; Martinello, Tiziana; Funkenstein, Bruria; Radaelli, Giuseppe

    2008-03-01

    The distribution of insulin-like growth factor-I (IGF-I) and myostatin (MSTN) was investigated in sea bass (Dicentrarchus labrax) by real-time polymerase chain reaction (PCR), in situ hybridization (ISH) and immunohistochemistry. Real-time PCR indicated that IGF-I mRNA increased from the second day post-hatching and that this trend became significant from day 4. ISH confirmed a strong IGF-I mRNA expression from the first week post-hatching, with the most abundant expression being detected in the liver of larvae and adults. Real-time PCR also showed that the level of MSTN mRNA increased significantly from day 25. The expression of MSTN mRNA was higher in muscle and almost absent in other anatomical regions in both larvae and adults. Interestingly, the lateral muscle showed a quantitative differential expression of IGF-I and MSTN mRNAs in red and white muscle, depending on the developmental stage examined. IGF-I immunoreactivity was detected in developing intestine at hatching and in skeletal muscle, skin and yolk sac. MSTN immunostaining was evident in several tissues and organs in both larvae and adults. Both IGF-I and MSTN proteins were detected in the liver from day 4 post-hatching and, subsequently, in the kidney and heart muscle from day 10. Our results suggest, on the basis of a combined methodological approach, that IGF-I and MSTN are involved in the regulation of somatic growth in the sea bass.

  5. Supply chain assessment methodology.

    PubMed

    Topor, E

    2000-08-01

    This article describes an assessment methodology based on the supply chain proficiency model that can be used to set realistic supply chain objectives. The assessment centers on a business model that identifies the logical stages of supply chain proficiency as measured against a comprehensive set of business characteristics. For each characteristic, an enterprise evolves from one stage to the next. The magnitude of change inherent in moving forward usually prohibits skipping stages. Although it is possible to be at different stages for each characteristic, it is usually desirable to maintain balance.

  6. Antiretroviral procurement and supply chain management.

    PubMed

    Ripin, David J; Jamieson, David; Meyers, Amy; Warty, Umesh; Dain, Mary; Khamsi, Cyril

    2014-01-01

    Procurement, the country-level process of ordering antiretrovirals (ARVs), and supply chain management, the mechanism by which they are delivered to health-care facilities, are critical processes required to move ARVs from manufacturers to patients. To provide a glimpse into the ARV procurement and supply chain, the following pages provide an overview of the primary stakeholders, principal operating models, and policies and regulations involved in ARV procurement. Also presented are key challenges that need to be addressed to ensure that the supply chain is not a barrier to the goal of universal coverage. This article will cover the steps necessary to order and distribute ARVs, including different models of delivery, key stakeholders involved, strategic considerations that vary depending on context and policies affecting them. The single drug examples given illustrate the complications inherent in fragmented supply and demand-driven models of procurement and supply chain management, and suggest tools for navigating these hurdles that will ultimately result in more secure and reliable ARV provision. Understanding the dynamics of ARV supply chain is important for the global health community, both to ensure full and efficient treatment of persons living with HIV as well as to inform the supply chain decisions for other public health products.

  7. Structure of Human Ferritin L Chain

    SciTech Connect

    Wang,Z.; Li, C.; Ellenburg, M.; Soistman, E.; Ruble, J.; Wright, B.; Ho, J.; Carter, D.

    2006-01-01

    Ferritin is the major iron-storage protein present in all cells. It generally contains 24 subunits, with different ratios of heavy chain (H) to light chain (L), in the shape of a hollow sphere hosting up to 4500 ferric Fe atoms inside. H-rich ferritins catalyze the oxidation of iron(II), while L-rich ferritins promote the nucleation and storage of iron(III). Several X-ray structures have been determined, including those of L-chain ferritins from horse spleen (HoSF), recombinant L-chain ferritins from horse (HoLF), mouse (MoLF) and bullfrog (BfLF) as well as recombinant human H-chain ferritin (HuHF). Here, structures have been determined of two crystal forms of recombinant human L-chain ferritin (HuLF) obtained from native and perdeuterated proteins. The structures show a cluster of acidic residues at the ferrihydrite nucleation site and at the iron channel along the threefold axis. An ordered Cd{sup 2+} structure is observed within the iron channel, offering further insight into the route and mechanism of iron transport into the capsid. The loop between helices D and E, which is disordered in many other L-chain structures, is clearly visible in these two structures. The crystals generated from perdeuterated HuLF will be used for neutron diffraction studies.

  8. Temporal Non-locality

    NASA Astrophysics Data System (ADS)

    Filk, Thomas

    2013-04-01

    In this article I investigate several possibilities to define the concept of "temporal non-locality" within the standard framework of quantum theory. In particular, I analyze the notions of "temporally non-local states", "temporally non-local events" and "temporally non-local observables". The idea of temporally non-local events is already inherent in the standard formalism of quantum mechanics, and Basil Hiley recently defined an operator in order to measure the degree of such a temporal non-locality. The concept of temporally non-local states enters as soon as "clock-representing states" are introduced in the context of special and general relativity. It is discussed in which way temporally non-local measurements may find an interesting application for experiments which test temporal versions of Bell inequalities.

  9. Shared epitopes of avian immunoglobulin light chains.

    PubMed

    Benčina, Mateja; Cizelj, Ivanka; Berčič, Rebeka Lucijana; Narat, Mojca; Benčina, Dušan; Dovč, Peter

    2014-04-15

    Like all jawed vertebrates, birds (Aves) also produce antibodies i.e. immunoglobulins (Igs) as a defence mechanism against pathogens. Their Igs are composed of two identical heavy (H) and light (L) chains which are of lambda isotype. The L chain consists of variable (VL), joining (JL) and constant (CL) region. Using enzyme immunoassays (EIA) and two monoclonal antibodies (mAbs) (3C10 and CH31) to chicken L chain, we analysed their cross-reactivity with sera from 33 avian species belonging to nine different orders. Among Galliformes tested, mAbs 3C10 and CH31 reacted with L chains of chicken, turkey, four genera of pheasants, tragopan and peafowl, but not with sera of grey partridge, quail and Japanese quail. Immunoglobulins of guinea-fowl reacted only with mAb 3C10. Both mAbs reacted also with the L chain of Eurasian griffon (order Falconiformes) and domestic sparrow (order Passeriformes). Sera from six other orders of Aves did not react with either of the two mAbs. EIA using mAbs 3C10 and CH31 enabled detection of antibodies to major avian pathogens in sera of chickens, turkeys, pheasants, peafowl, Eurasian griffon and guinea-fowl (only with mAb 3C10). The N-terminal amino acid sequence of pheasant L chain (19 residues) was identical to that of chicken. Sequences of genes encoding the L chain constant regions of pheasants, turkey and partridge were determined and deposited in the public database (GenBank accession numbers: FJ 649651, FJ 649652 and FJ 649653, respectively). Among them, amino acid sequence of pheasants is the most similar to that of chicken (97% similarity), whereas those of turkey and partridge have greater similarity to each other (89%) than to any other avian L chain sequence. The characteristic deletion of two amino acids which is present in the L chain constant region in Galliformes has been most likely introduced to their L chain after their divergence from Anseriformes.

  10. Managing Supply Chain Disruptions

    DTIC Science & Technology

    2008-08-09

    functions within and across organizations (CSCMP, 2005). Mentzer et al. (2001) characterize SCM as a philosophy that includes a systems approach with...150 vi LIST OF TABLES Table 2.1. Prominent Supply Chain Related System Theory...process. It is not a matter of a supply chain system encountering a problem, but rather a matter of when a problematic event will occur and how severe

  11. Integration of vaccine supply chains with other health commodity supply chains: a framework for decision making.

    PubMed

    Yadav, Prashant; Lydon, Patrick; Oswald, Julianna; Dicko, Modibo; Zaffran, Michel

    2014-11-28

    One of the primary objectives of National Immunization Programs is to strengthen and optimize immunization supply chains so that vaccines are delivered to the end recipients effectively, efficiently and sustainably. As a result of larger investments in global health and a wider portfolio of vaccines, global agencies are recognizing the need for vaccine supply chains to operate at their most optimal levels. Integration with other supply chains is often presented as a strategy to improve efficiency. However, it remains unclear if the proposed benefits from integration of vaccine supply chains with other supply chains will outweigh the costs. This paper provides a framework for deciding where such integration offers the most significant benefits. It also cautions about the pitfalls of integration as a one size fits all strategy. It also highlights the need for systematic collection of cost and efficiency data in order to understand the value of integration and other such initiatives.

  12. Local friction in polyolefin blends

    NASA Astrophysics Data System (ADS)

    Luettmer-Strathmann, Jutta

    2005-07-01

    Processes on different length scales affect the dynamics of chain molecules. The friction experienced by a short chain segment depends on both small-scale chain properties and on the local environment of the segment. As a consequence, the (monomeric) friction coefficients of the two components of a binary polymer blend will, in general, differ from each other and from the friction coefficients of the corresponding melts. In this work, we investigate local friction in polyolefin blends with the aid of a small-scale simulation approach. The polymer chains, in united atom representation, are assumed to occupy the sites of a partially filled simple cubic lattice. The simulation focuses on short chain sections with straight backbones and enumerates all possible binary contacts and relative movements of such sections. By evaluating the exact enumeration results in conjunction with equations of state for the blends, we are able to make predictions about the variation of the friction coefficients with local chain architecture and thermodynamic state (temperature, pressure, and composition). We calculate relative values of friction coefficients at temperatures well above the glass transition for blends of PEP, an alternating copolymer of polyethylene and polypropylene, with polyethylene and polyisobutylene and for blends of polyethylene and atactic polypropylene. We also investigate a blend of PEP with head-to-head polypropylene and compare our results with experimental data.

  13. Immunoglobulin light chains, glycosaminoglycans and amyloid.

    SciTech Connect

    Stevens, F. J.; Kisilevsky, R.; Biosciences Division; Queen's Univ.

    2000-03-01

    Immunoglobulin light chains are the precursor proteins for fibrils that are formed during primary amyloidosis and in amyloidosis associated with multiple myeloma. As found for the approximately 20 currently described forms of focal, localized, or systemic amyloidoses, light chain-related fibrils extracted from physiological deposits are invariably associated with glycosaminoglycans, predominantly heparan sulfate. Other amyloid-related proteins are either structurally normal, such as g2-microglobulin and islet amyloid polypeptide, fragments of normal proteins such as serum amyloid A protein or the precursor protein of the g peptide involved in Alzheimer's disease, or are inherited forms of single amino acid variants of a normal protein such as found in the familial forms of amyloid associated with transthyretin. In contrast, the primary structures of light chains involved in fibril formation exhibit extensive mutational diversity rendering some proteins highly amyloidogenic and others non-pathological. The interactions between light chains and glycosaminoglycans are also affected by amino acid variation and may influence the clinical course of disease by enhancing fibril stability and contributing to resistance to protease degradation. Relatively little is currently known about the mechanisms by which glycosaminoglycans interact with light chains and light-chain fibrils. It is probable that future studies of this uniquely diverse family of proteins will continue o shed light on the processes of amyloidosis, and contribute as well to a greater understanding of the normal physiological roles of glycosaminoglycans.

  14. Synthesis, Crystal Structure, and Magnetic Properties of the Linear-Chain Cobalt Oxide Sr 5Pb 3CoO 12

    NASA Astrophysics Data System (ADS)

    Yamaura, K.; Huang, Q.; Takayama-Muromachi, E.

    2002-02-01

    The novel spin-chain cobalt oxide Sr5Pb3CoO12 [Poverline6×2m, a=10.1093(2) Å and c=3.562 51(9) Å at 295 K] is reported. A polycrystalline sample of the compound was studied by neutron diffraction (at 6 and 295 K) and magnetic susceptibility measurements (5 to 390 K). The cobalt oxide was found to be analogous to the copper oxide Sr5Pb3CuO12, which is comprised of magnetic-linear chains at an interchain distance of 10 Å. Although the cobalt oxide chains (μeff of 3.64 μB per Co) are substantially antiferromagnetic (θW=-38.8 K), neither low-dimensional magnetism nor long-range ordering has been found; a local-structure disorder in the chains might have an impact on the magnetism. This compound is highly electrically insulating.

  15. Kagome-like chains with anisotropic ferromagnetic and antiferromagnetic interactions.

    PubMed

    Dmitriev, Dmitry; Krivnov, Valery

    2017-03-24

    We consider a spin-$\\frac{1}{2}$ kagome-like chain with competing ferro- and antiferromagnetic anisotropic exchange interactions. The ground state phase diagram of this model consists of the ferromagnetic and ferrimagnetic phases. We study the ground state and the low-temperature properties on the phase boundary between these phases. The ground state on this phase boundary is macroscopically degenerate and consists of localized magnon states. We calculate the ground state degeneracy and corresponding residual entropy. The spontaneous magnetization has a jump on the phase boundary confirming the first-order type of the phase transition. In the limit of a strong anisotropy the spectrum of the low-energy excitations has multi-scale structure governing the peculiar features of the specific heat behavior.

  16. Entropy and correlation functions of a driven quantum spin chain

    SciTech Connect

    Cherng, R. W.; Levitov, L. S.

    2006-04-15

    We present an exact solution for a quantum spin chain driven through its critical points. Our approach is based on a many-body generalization of the Landau-Zener transition theory, applied to a fermionized spin Hamiltonian. The resulting nonequilibrium state of the system, while being a pure quantum state, has local properties of a mixed state characterized by finite entropy density associated with Kibble-Zurek defects. The entropy and the finite spin correlation length are functions of the rate of sweep through the critical point. We analyze the anisotropic XY spin-1/2 model evolved with a full many-body evolution operator. With the help of Toeplitz determinant calculus, we obtain an exact form of correlation functions. The properties of the evolved system undergo an abrupt change at a certain critical sweep rate, signaling the formation of ordered domains. We link this phenomenon to the behavior of complex singularities of the Toeplitz generating function.

  17. Hierarchical looping of zigzag nucleosome chains in metaphase chromosomes.

    PubMed

    Grigoryev, Sergei A; Bascom, Gavin; Buckwalter, Jenna M; Schubert, Michael B; Woodcock, Christopher L; Schlick, Tamar

    2016-02-02

    The architecture of higher-order chromatin in eukaryotic cell nuclei is largely unknown. Here, we use electron microscopy-assisted nucleosome interaction capture (EMANIC) cross-linking experiments in combination with mesoscale chromatin modeling of 96-nucleosome arrays to investigate the internal organization of condensed chromatin in interphase cell nuclei and metaphase chromosomes at nucleosomal resolution. The combined data suggest a novel hierarchical looping model for chromatin higher-order folding, similar to rope flaking used in mountain climbing and rappelling. Not only does such packing help to avoid tangling and self-crossing, it also facilitates rope unraveling. Hierarchical looping is characterized by an increased frequency of higher-order internucleosome contacts for metaphase chromosomes compared with chromatin fibers in vitro and interphase chromatin, with preservation of a dominant two-start zigzag organization associated with the 30-nm fiber. Moreover, the strong dependence of looping on linker histone concentration suggests a hierarchical self-association mechanism of relaxed nucleosome zigzag chains rather than longitudinal compaction as seen in 30-nm fibers. Specifically, concentrations lower than one linker histone per nucleosome promote self-associations and formation of these looped networks of zigzag fibers. The combined experimental and modeling evidence for condensed metaphase chromatin as hierarchical loops and bundles of relaxed zigzag nucleosomal chains rather than randomly coiled threads or straight and stiff helical fibers reconciles aspects of other models for higher-order chromatin structure; it constitutes not only an efficient storage form for the genomic material, consistent with other genome-wide chromosome conformation studies that emphasize looping, but also a convenient organization for local DNA unraveling and genome access.

  18. Hierarchical looping of zigzag nucleosome chains in metaphase chromosomes

    PubMed Central

    Grigoryev, Sergei A.; Bascom, Gavin; Buckwalter, Jenna M.; Schubert, Michael B.; Woodcock, Christopher L.; Schlick, Tamar

    2016-01-01

    The architecture of higher-order chromatin in eukaryotic cell nuclei is largely unknown. Here, we use electron microscopy-assisted nucleosome interaction capture (EMANIC) cross-linking experiments in combination with mesoscale chromatin modeling of 96-nucleosome arrays to investigate the internal organization of condensed chromatin in interphase cell nuclei and metaphase chromosomes at nucleosomal resolution. The combined data suggest a novel hierarchical looping model for chromatin higher-order folding, similar to rope flaking used in mountain climbing and rappelling. Not only does such packing help to avoid tangling and self-crossing, it also facilitates rope unraveling. Hierarchical looping is characterized by an increased frequency of higher-order internucleosome contacts for metaphase chromosomes compared with chromatin fibers in vitro and interphase chromatin, with preservation of a dominant two-start zigzag organization associated with the 30-nm fiber. Moreover, the strong dependence of looping on linker histone concentration suggests a hierarchical self-association mechanism of relaxed nucleosome zigzag chains rather than longitudinal compaction as seen in 30-nm fibers. Specifically, concentrations lower than one linker histone per nucleosome promote self-associations and formation of these looped networks of zigzag fibers. The combined experimental and modeling evidence for condensed metaphase chromatin as hierarchical loops and bundles of relaxed zigzag nucleosomal chains rather than randomly coiled threads or straight and stiff helical fibers reconciles aspects of other models for higher-order chromatin structure; it constitutes not only an efficient storage form for the genomic material, consistent with other genome-wide chromosome conformation studies that emphasize looping, but also a convenient organization for local DNA unraveling and genome access. PMID:26787893

  19. Side-chain entropy and packing in proteins.

    PubMed Central

    Bromberg, S.; Dill, K. A.

    1994-01-01

    What role does side-chain packing play in protein stability and structure? To address this question, we compare a lattice model with side chains (SCM) to a linear lattice model without side chains (LCM). Self-avoiding configurations are enumerated in 2 and 3 dimensions exhaustively for short chains and by Monte Carlo sampling for chains up to 50 main-chain monomers long. This comparison shows that (1) side-chain degrees of freedom increase the entropy of open conformations, but side-chain steric exclusion decreases the entropy of compact conformations, thus producing a substantial entropy that opposes folding; (2) there is side-chain "freezing" or ordering, i.e., a sharp decrease in entropy, near maximum compactness; and (3) the different types of contacts among side chains (s) and main-chain elements (m) have different frequencies, and the frequencies have different dependencies on compactness. mm contacts contribute significantly only at high densities, suggesting that main-chain hydrogen bonding in proteins may be promoted by compactness. The distributions of mm, ms, and ss contacts in compact SCM configurations are similar to the distributions in protein structures in the Brookhaven Protein Data Bank. We propose that packing in proteins is more like the packing of nuts and bolts in a jar than like the pairwise matching of jigsaw puzzle pieces. PMID:7920265

  20. Local vs global motions in protein folding

    PubMed Central

    Maisuradze, Gia G.; Liwo, Adam; Senet, Patrick; Scheraga, Harold A.

    2013-01-01

    It is of interest to know whether local fluctuations in a polypeptide chain play any role in the mechanism by which the chain folds to the native structure of a protein. This question is addressed by analyzing folding and non-folding trajectories of a protein; as an example, the analysis is applied to the 37-residue triple β-strand WW domain from the Formin binding protein 28 (FBP28) (PDB ID: 1E0L). Molecular dynamics (MD) trajectories were generated with the coarse-grained united-residue force field, and one- and two-dimensional free-energy landscapes (FELs) along the backbone virtual-bond angle θ and backbone virtual-bond-dihedral angle γ of each residue, and principal components, respectively, were analyzed. The key residues involved in the folding of the FBP28 WW domain are elucidated by this analysis. The correlations between local and global motions are found. It is shown that most of the residues in the folding trajectories of the system studied here move in a concerted fashion, following the dynamics of the whole system. This demonstrates how the choice of a pathway has to involve concerted movements in order for this protein to fold. This finding also sheds light on the effectiveness of principal component analysis (PCA) for the description of the folding dynamics of the system studied. It is demonstrated that the FEL along the PCs, computed by considering only several critically-placed residues, can correctly describe the folding dynamics. PMID:23914144