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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. 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

  3. Energy localization in weakly dissipative resonant chains.

    PubMed

    Kovaleva, Agnessa

    2016-08-01

    Localization of energy in oscillator arrays has been of interest for a number of years, with special attention paid to the role of nonlinearity and discreteness in the formation of localized structures. This work examines a different type of energy localization arising due to the presence of dissipation in nonlinear resonance arrays. As a basic model, we consider a Klein-Gordon chain of finite length subjected to a harmonic excitation applied at an edge of the chain. It is shown that weak dissipation may be a key factor preventing the emergence of resonance in the entire chain, even if its nondissipative analog is entirely captured into resonance. The resulting process in the dissipative oscillator array represents large-amplitude resonant oscillations in a part of the chain adjacent to the actuator and small-amplitude oscillations in the distant part of the chain. The conditions of the emergence of resonance as well as the conditions of energy localization are derived. An agreement between the obtained analytical results and numerical simulations is demonstrated. PMID:27627299

  4. Energy localization in weakly dissipative resonant chains

    NASA Astrophysics Data System (ADS)

    Kovaleva, Agnessa

    2016-08-01

    Localization of energy in oscillator arrays has been of interest for a number of years, with special attention paid to the role of nonlinearity and discreteness in the formation of localized structures. This work examines a different type of energy localization arising due to the presence of dissipation in nonlinear resonance arrays. As a basic model, we consider a Klein-Gordon chain of finite length subjected to a harmonic excitation applied at an edge of the chain. It is shown that weak dissipation may be a key factor preventing the emergence of resonance in the entire chain, even if its nondissipative analog is entirely captured into resonance. The resulting process in the dissipative oscillator array represents large-amplitude resonant oscillations in a part of the chain adjacent to the actuator and small-amplitude oscillations in the distant part of the chain. The conditions of the emergence of resonance as well as the conditions of energy localization are derived. An agreement between the obtained analytical results and numerical simulations is demonstrated.

  5. Slowest local operators in quantum spin chains.

    PubMed

    Kim, Hyungwon; Bañuls, Mari Carmen; Cirac, J Ignacio; Hastings, Matthew B; Huse, David A

    2015-07-01

    We numerically construct slowly relaxing local operators in a nonintegrable spin-1/2 chain. Restricting the support of the operator to M consecutive spins along the chain, we exhaustively search for the operator that minimizes the Frobenius norm of the commutator with the Hamiltonian. We first show that the Frobenius norm bounds the time scale of relaxation of the operator at high temperatures. We find operators with significantly slower relaxation than the slowest simple "hydrodynamic" mode due to energy diffusion. Then we examine some properties of the nontrivial slow operators. Using both exhaustive search and tensor network techniques, we find similar slowly relaxing operators for a Floquet spin chain; this system is hydrodynamically "trivial," with no conservation laws restricting their dynamics. We argue that such slow relaxation may be a generic feature following from locality and unitarity. PMID:26274145

  6. Enhancing supply chain performance with improved order-control policies

    NASA Astrophysics Data System (ADS)

    Nilakantan, K.

    2010-09-01

    This article takes up the study of the dynamics of a single product in a prototype three-stage supply chain system, at the downstream warehouse end of the chain, under a responsive chain strategy. The dynamics under various ordering policies and the parameters which will yield desired responses are systematically analysed, both for deterministic and stochastic systems. Higher-order control policies are then proposed and analysed. The considered key performance criteria are the permanent inventory deviations from the desired levels, or the offset, the maximum dip in inventory, the 'undershoot', the damping effect and decay rates, and the duration of time in the negative region, for deterministic systems; and additionally, the inventory variance for stochastic systems. It is shown that the disadvantages of the conventional (proportional-integral-derivative) control policies, like large negative deviations, low decay rates, and high inventory variance, can be overcome by the use of higher-order control policies proposed herein.

  7. Localization of Spinons in Random Majumdar-Ghosh Chains

    NASA Astrophysics Data System (ADS)

    Lavarélo, Arthur; Roux, Guillaume

    2013-02-01

    We study the effect of disorder on frustrated dimerized spin-1/2 chains at the Majumdar-Ghosh point. Using variational methods and density-matrix renormalization group approaches, we identify two localization mechanisms for spinons which are the deconfined fractional elementary excitations of these chains. The first one belongs to the Anderson localization class and dominates at the random Majumdar-Ghosh point. There, spinons remain gapped and localize in Lifshitz states whose localization length is analytically obtained. The other mechanism is a random confinement mechanism which induces an effective interaction between spinons and brings the chain into a gapless and partially polarized phase for arbitrarily small disorder.

  8. 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…

  9. On Many-Body Localization for Quantum Spin Chains

    NASA Astrophysics Data System (ADS)

    Imbrie, John Z.

    2016-04-01

    For a one-dimensional spin chain with random local interactions, we prove that many-body localization follows from a physically reasonable assumption that limits the amount of level attraction in the system. The construction uses a sequence of local unitary transformations to diagonalize the Hamiltonian and connect the exact many-body eigenfunctions to the original basis vectors.

  10. On Many-Body Localization for Quantum Spin Chains

    NASA Astrophysics Data System (ADS)

    Imbrie, John Z.

    2016-06-01

    For a one-dimensional spin chain with random local interactions, we prove that many-body localization follows from a physically reasonable assumption that limits the amount of level attraction in the system. The construction uses a sequence of local unitary transformations to diagonalize the Hamiltonian and connect the exact many-body eigenfunctions to the original basis vectors.

  11. Parity-dependent localization in N strongly coupled chains

    NASA Astrophysics Data System (ADS)

    Weinmann, Dietmar; Evangelou, S. N.

    2014-10-01

    Anderson localization of wave functions at zero energy in quasi-one-dimensional (1D) systems of N disordered chains with interchain coupling t is examined. Localization becomes weaker than for the 1D disordered chain (t =0) when t is smaller than the longitudinal hopping t'=1, and localization becomes usually much stronger when t ≫t'. This is not so for all N. We find "immunity" to strong localization for open (periodic) lateral boundary conditions when N is odd (a multiple of 4), with localization that is weaker than for t =0 and rather insensitive to t when t ≫t'. The peculiar N dependence and a critical scaling with N are explained by a perturbative treatment in t'/t, and the correspondence to a weakly disordered effective chain is shown. Our results could be relevant for experimental studies of localization in photonic waveguide arrays.

  12. Mitochondrial respiratory chain disorders in the Old Order Amish population.

    PubMed

    Ghaloul-Gonzalez, Lina; Goldstein, Amy; Walsh Vockley, Catherine; Dobrowolski, Steven F; Biery, Amy; Irani, Afifa; Ibarra, Jordan; Morton, D Holmes; Mohsen, Al-Walid; Vockley, Jerry

    2016-08-01

    The Old Order Amish populations in the US are one of the Plain People groups and are descendants of the Swiss Anabaptist immigrants who came to North America in the early eighteenth century. They live in numerous small endogamous demes that have resulted in reduced genetic diversity along with a high prevalence of specific genetic disorders, many of them autosomal recessive. Mitochondrial respiratory chain deficiencies arising from mitochondrial or nuclear DNA mutations have not previously been reported in the Plain populations. Here we present four different Amish families with mitochondrial respiratory chain disorders. Mutations in two mitochondrial encoded genes leading to mitochondrial respiratory chain disorder were identified in two patients. In the first case, MELAS syndrome caused by a mitochondrial DNA (mtDNA) mutation (m.3243A>G) was identified in an extended Amish pedigree following a presentation of metabolic strokes in the proband. Characterization of the extended family of the proband by a high resolution melting assay identified the same mutation in many previously undiagnosed family members with a wide range of clinical symptoms. A MELAS/Leigh syndrome phenotype caused by a mtDNA mutation [m.13513G>A; p.Asp393Asn] in the ND5 gene encoding the ND5 subunit of respiratory chain complex I was identified in a patient in a second family. Mutations in two nuclear encoded genes leading to mitochondrial respiratory chain disorder were also identified in two patients. One patient presented with Leigh syndrome and had a homozygous deletion in the NDUFAF2 gene, while the second patient had a homozygous mutation in the POLG gene, [c.1399G>A; p.Ala467Thr]. Our findings identify mitochondrial respiratory chain deficiency as a cause of disease in the Old Order Amish that must be considered in the context of otherwise unexplained systemic disease, especially if neuromuscular symptoms are present. PMID:27344355

  13. Local Structure Fixation in the Composite Manufacturing Chain

    NASA Astrophysics Data System (ADS)

    Girdauskaite, Lina; Krzywinski, Sybille; Rödel, Hartmut; Wildasin-Werner, Andrea; Böhme, Ralf; Jansen, Irene

    2010-12-01

    Compared to metal materials, textile reinforced composites show interesting features, but also higher production costs because of low automation rate in the manufacturing chain at this time. Their applicability is also limited due to quality problems, which restrict the production of complex shaped dry textile preforms. New technologies, design concepts, and cost-effective manufacturing methods are needed in order to establish further fields of application. This paper deals with possible ways to improve the textile deformation process by locally applying a fixative to the structure parallel to the cut. This hinders unwanted deformation in the textile stock during the subsequent stacking and formation steps. It is found that suitable thermoplastic binders, applied in the appropriate manner do not restrict formation of the textile and have no negative influence on the mechanical properties of the composite.

  14. Localization of Spinons in Random Majumdar-Ghosh Chains

    NASA Astrophysics Data System (ADS)

    Roux, Guillaume; Lavarelo, Arthur

    2014-03-01

    We study the effect of disorder on frustrated dimerized spin-1/2 chains at the Majumdar-Ghosh point. Using variational methods and density-matrix renormalization group approaches, we identify two localization mechanisms for spinons which are the deconfined fractional elementary excitations of these chains. The first one belongs to the Anderson localization class and dominates at the random Majumdar-Ghosh point. There, spinons remain gapped and localize in Lifshitz states whose localization length is analytically obtained. The other mechanism is a random confinement mechanism which induces an effective interaction between spinons and brings the initially gapped antiferromagnetic chain into a gapless and partially polarized phase for arbitrarily small disorder. This Imry-Ma mechanism induces domains which statistics is analyzed. Last, the connection to the real-space renormalization group method suited for the strong disorder limit is discussed.

  15. 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.

  16. Wave propagation in granular chains with local resonances.

    PubMed

    Bonanomi, Luca; Theocharis, Georgios; Daraio, Chiara

    2015-03-01

    We study wave propagation in a chain of spherical particles containing a local resonator. The resonant particles are made of an aluminum outer spherical shell and a steel inner mass connected by a polymeric plastic structure acting as a spring. We characterize the dynamic response of individual particles and the transmitted linear spectra of a chain of particles in contact. A wide band gap is observed both in theoretical and experimental results. We show the ability to tune the acoustic transmission by varying the contact interaction between particles. Higher driving amplitude leads to the generation of nonlinearities both in the response of a single particle and that of the whole chain. For a single resonant particle, we observe experimentally a resonant frequency downshift, which follows a complex nonlinear behavior. In the chain of particles, nonlinearity leads to the generation of nonlinear harmonics and the presence of localized modes inside the band gap. PMID:25871239

  17. Probing non local order parameters in highly correlated Bose insulators

    NASA Astrophysics Data System (ADS)

    Altman, Ehud

    2008-03-01

    Ground states of integer spin chains are known since the late 80's to sustain highly non local order described by infinite string operators of the spins. Such states defy the usual Landau theory description and can be considered simple prototypes of topological order. Recently we showed that spinless Bose insulators with nearest neighbor or longer range repulsion in one dimension can exhibit similar string order in terms of the boson density [1]. The tunability of cold atomic systems would allow much more flexibility in probing the non local order than spin systems do. For example the bosons can be tuned across a quantum phase transition between the exotic insulator, which we term Haldane insulator, and the usual Mott insulator. Investigating how the transition responds to external perturbations lends direct access to properties of the string order parameter. I will demonstrate this with several new results obtained from a field theoretic description of the phases and confirmed by numerical calculations using DMRG. Particularly revealing of the unusual character of the string order is the prediction that any external perturbation, which breaks the lattice inversion symmetry, would eliminate the distinction between the Haldane and Mott phases and allow a fully gapped adiabatic connection between them. This is remarkable given that neither phase involves spontaneous breaking of lattice inversion symmetry. We also predict that inter-chain tunneling destroys the direct phase transition between the two insulators by establishing an intermediate superfluid phase. Finally I will discuss how the new phases and phase transitions may be realized and probed in actual experiments with ultra cold atoms or polar molecules. [1] E. G. Dalla Torre, E. Berg and E. Altman, Phys. Rev. Lett. 97, 260401 (2006)

  18. 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.

  19. 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.

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

    PubMed

    Gaspard, P; Andrieux, D

    2014-07-28

    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. PMID:25084957

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

    SciTech Connect

    Gaspard, P.; Andrieux, D.

    2014-07-28

    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.

  2. Extended State to Localization in Random Aperiodic Chains

    NASA Astrophysics Data System (ADS)

    Gao, Hui-Fen; Tao, Rui-Bao

    2006-11-01

    The electronic states in Thus-Morse chain (TMC) and generalized Fibonacci chain (GFC) are studied by solving eigenequation and using transfer matrix method. Two model Hamiltonians are studied. One contains the nearest neighbor (n.n.) hopping terms only and the other has additionally next nearest neighbor (n.n.n.) hopping terms. Based on the transfer matrix method, a criterion of transition from the extended to the localized states is suggested for GFC and TMC. The numerical calculation shows the existence of both extended and localized states in pure aperiodic system. A random potential is introduced to the diagonal term of the Hamiltonian and then the extended states are always changed to be localized. The exponents related to the localization length as a function of randomness are calculated. For different kinds of aperiodic chain, the critical value of randomness for the transition from extended to the localized states are found to be zero, consistent with the case of ordinary one-dimensional systems.

  3. Many-body localization and thermalization in disordered Hubbard chains

    NASA Astrophysics Data System (ADS)

    Mondaini, Rubem; Rigol, Marcos

    2015-10-01

    We study the many-body localization transition in one-dimensional Hubbard chains using exact diagonalization and quantum chaos indicators. We also study dynamics in the delocalized (ergodic) and localized phases and discuss thermalization and eigenstate thermalization, or the lack thereof, in such systems. Consistently within the indicators and observables studied, we find that ergodicity is very robust against disorder, namely, even in the presence of weak Hubbard interactions the disorder strength needed for the system to localize is large. We show that this robustness might be hidden by finite size effects in experiments with ultracold fermions.

  4. 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.

  5. Energy repartition for a harmonic chain with local reservoirs

    NASA Astrophysics Data System (ADS)

    Falasco, Gianmaria; Baiesi, Marco; Molinaro, Leo; Conti, Livia; Baldovin, Fulvio

    2015-08-01

    We exactly analyze the vibrational properties of a chain of harmonic oscillators in contact with local Langevin heat baths. Nonequilibrium steady-state fluctuations are found to be described by a set of mode temperatures, independent of the strengths of both the harmonic interaction and the viscous damping. Energy is equally distributed between the conjugate variables of a given mode but differently among different modes, in a manner which depends exclusively on the bath temperatures and on the boundary conditions. We outline how bath-temperature profiles can be designed to enhance or reduce fluctuations at specific frequencies in the power spectrum of the chain length.

  6. Some aspects of the orientational order distribution of flexible chains in a diblock mesophase

    SciTech Connect

    Lorthioir, Cédric Randriamahefa, Solo

    2013-12-14

    The segmental motions of flexible chains in the lamellar structure of a strongly segregated poly(styrene)-poly(dimethylsiloxane) (PS-PDMS) diblock were investigated over a time scale of a few tens of microseconds. {sup 2}H NMR experiments were performed on the PDMS block, selectively perdeuterated. Transverse relaxation measurements show that the main part of the PDMS repeat units display anisotropic reorientational motions within the diblock lamellae and such a segmental ordering essentially results from interchain steric repulsions. {sup 2}H double quantum-based experiments evidenced a non-uniform local stretching of PDMS chains and enabled the underlying distribution of the orientational order parameter to be determined quantitatively. Besides, a fraction of the PDMS chain segments, about 14%, were found to display isotropic – or nearly isotropic – reorientations, which could be assigned to repeat units located within a thin sublayer (about 1–2 nm) at the lamellae midplane, but also deeper in the lamellae, close to folded parts of the chains. These experimental results were confronted to theoretical descriptions of opposing polymer brushes and, in particular, to the strong-stretching theory (SST) including the entropic contribution of free chain ends.

  7. Localization of chain dynamics in entangled polymer melts

    NASA Astrophysics Data System (ADS)

    Guenza, M. G.

    2014-05-01

    The dynamics of polymer melts in both the unentangled and entangled regimes is described by a Langevin equation for the correlated motion of a group of chains, interacting through both intra- and inter-molecular potentials. Entanglements are represented by an intermolecular monomer-monomer confining potential that has no effect on short chains, while interpolymer interactions, responsible for correlated motion and subdiffusive center-of-mass dynamics, are represented by an intermolecular center-of-mass potential derived from the Ornstein-Zernike equation. This potential ensures that the liquid of phantom chains reproduces the compressibility and free energy of the real samples. For polyethylene melts the calculated dynamic structure factor is found to be in quantitative agreement with neutron spin echo experiments of polyethylene melts with chain lengths that span both the unentangled and the entangled regimes. The theory shows a progressive localization of the cooperative chain dynamics at the crossover from the unentangled to the entangled regime, in the spirit of the reptation model.

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

    NASA Astrophysics Data System (ADS)

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

    2016-02-01

    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.

  9. 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.

  10. 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.

  11. 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.

  12. 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.

  13. Effect of local chain dynamics on a bioinert interface.

    PubMed

    Hirata, Toyoaki; Matsuno, Hisao; Kawaguchi, Daisuke; Hirai, Tomoyasu; Yamada, Norifumi L; Tanaka, Masaru; Tanaka, Keiji

    2015-03-31

    Although many kinds of synthetic polymers have been investigated to construct blood-compatible materials, only a few have achieved success. To establish molecular designs for blood-compatible polymers, the chain structure and dynamics at the water interface must be understood using solid evidence as the first bench mark. Here we show that polymer dynamics at the water interface impacts on structure of the interfacial water, resulting in a change in protein adsorption and of platelet adhesion. As a particular material, a blend composed of poly(2-methoxyethyl acrylate) (PMEA) and poly(methyl methacrylate) was used. PMEA was segregated to the water interface. While the local conformation of PMEA at the water interface was insensitive to its molecular weight, the local dynamics became faster with decreasing molecular weight, resulting in a disturbance of the network structure of waters at the interface. This leads to the extreme suppression of protein adsorption and platelet adhesion. PMID:25760401

  14. Breathers in a locally resonant granular chain with precompression

    DOE PAGESBeta

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

    2016-05-24

    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

  15. Energy Transfers in Coupled Ordered Granular Chains with No Precompression

    NASA Astrophysics Data System (ADS)

    Vakakis, Alexander; Hasan, Arif M.; Starosvetsky, Yuli; Manevitch, Leonid I.

    2013-03-01

    We study the dynamics of coupled one-dimensional granular chains mounted on elastic foundations. No dissipative effects, such as plasticity or dry friction effects are taken into account in our analysis. Assuming no pre-compression between beads, the dynamics of the system under consideration is strongly nonlinear and, in an acoustic analogy they can be viewed as `sonic vacua'. Sources of strong nonlinearity in these systems are nonlinearizable Hertzian interactions between adjacent beads in compression, and also possible separations between beads in the absence of compressive forces leading to bead collisions. We find that demonstrate that in weakly coupled granular chains there can occur strong energy exchanges in the form of nonlinear beat phenomena of spatially periodic traveling waves, stationary breathers or propagating breathers. We employ analytical techniques to study these dynamical phenomena. This work was supported by MURI grant US ARO W911NF-09-1-0436. Dr. David Stepp is the grant monitor.

  16. 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.

  17. LOCAL ANISOTROPY, HIGHER ORDER STATISTICS, AND TURBULENCE SPECTRA

    SciTech Connect

    Matthaeus, W. H.; Wan, M.; Osman, K. T.; Servidio, S.; Carbone, V.; Dmitruk, P.; Oughton, S.

    2012-05-10

    Correlation anisotropy emerges dynamically in magnetohydrodynamics (MHD), producing stronger gradients across the large-scale mean magnetic field than along it. This occurs both globally and locally, and has significant implications in space and astrophysical plasmas, including particle scattering and transport, and theories of turbulence. Properties of local correlation anisotropy are further documented here by showing through numerical experiments that the effect is intensified in more localized estimates of the mean field. The mathematical formulation of this property shows that local anisotropy mixes second-order with higher order correlations. Sensitivity of local statistical estimates to higher order correlations can be understood in connection with the stochastic coordinate system inherent in such formulations. We demonstrate this in specific cases, and illustrate the connection to higher order statistics by showing the sensitivity of local anisotropy to phase randomization, after which the global measure of anisotropy is recovered at all scales of averaging. This establishes that anisotropy of the local structure function is not a measure of anisotropy of the energy spectrum. Evidently, the local enhancement of correlation anisotropy is of substantial fundamental interest and must be understood in terms of higher order correlations, specifically fourth-order and above.

  18. 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.

  19. Exact ground states and topological order in interacting Kitaev/Majorana chains

    NASA Astrophysics Data System (ADS)

    Katsura, Hosho; Schuricht, Dirk; Takahashi, Masahiro

    2015-09-01

    We study a system of interacting spinless fermions in one dimension that, in the absence of interactions, reduces to the Kitaev chain [Kitaev, Phys. Usp. 44, 131 (2001), 10.1070/1063-7869/44/10S/S29]. In the noninteracting case, a signal of topological order appears as zero-energy modes localized near the edges. We show that the exact ground states can be obtained analytically even in the presence of nearest-neighbor repulsive interactions when the on-site (chemical) potential is tuned to a particular function of the other parameters. As with the noninteracting case, the obtained ground states are twofold degenerate and differ in fermionic parity. We prove the uniqueness of the obtained ground states and show that they can be continuously deformed to the ground states of the noninteracting Kitaev chain without gap closing. We also demonstrate explicitly that there exists a set of operators each of which maps one of the ground states to the other with opposite fermionic parity. These operators can be thought of as an interacting generalization of Majorana edge zero modes.

  20. Confinement-induced order of tethered alkyl chains at the water/vapor interface.

    PubMed

    Fukuto, M; Heilmann, R K; Pershan, P S; Yu, S M; Soto, C M; Tirrell, D A

    2002-07-01

    Packing of tethered alkyl chains in Langmuir monolayers of a hairy-rod polypeptide poly[gamma-4-(n-hexadecyloxy)benzyl alpha,L-glutamate] on water has been studied by x-ray scattering measurements at room temperature. The rods lie parallel to the surface while the alkyl side chains segregate toward the vapor. Results indicate that the herringbone order of the alkyl chains is established initially by one-dimensionally confined chains between aligned rods and grows laterally with compression. PMID:12241332

  1. 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.

  2. Effect of unsaturation on the chain order of phosphatidylcholines in a dioleoylphosphatidylethanolamine matrix.

    PubMed Central

    Separovic, F; Gawrisch, K

    1996-01-01

    The properties of phosphatidylcholines (PCs) having a perdeuterated stearic acid, 18:0d35, in the sn-1 position and the fatty acid 18:0, 18:1 omega 9, 18:2 omega 6, 18:3 omega 3, 20:4 omega 6, 20:5 omega 3, or 22:6 omega 3 at the sn-2 position were investigated in a matrix of dioleoylphosphatidylethanolamine (DOPE) by 2H and 31P NMR spectroscopy. At a mole ratio of DOPE/PC = 5:1, the lipids form liquid crystalline lamellar phases below 40 degrees C and coexisting lamellar, inverse hexagonal (Hll), and cubic phases at higher temperatures. The sn-1 chain of the PCs in a DOPE matrix is appreciably more ordered than in pure PCs, corresponding to an increase in the hydrophobic bilayer thickness of approximately 1 A. Distearoylphosphatidylcholine in the DOPE matrix has a higher sn-1 chain order than the unsaturated PCs. We observed distinct differences in the lipid order of upper and lower sections of the hydrocarbon chains caused by changes of temperature, unsaturation, headgroups, and ethanol. Unsaturation lowers chain order, mostly in the lower third of the hydrocarbon chains. By contrast, the increase in chain order caused by the DOPE matrix and the decrease in order with increasing temperature have a constant magnitude for the upper two-thirds of the chain and are smaller for the lower third. Addition of 2 M ethanol reduced order parameters, in effect reversing the increase in chain order caused by the DOPE matrix. PMID:8804610

  3. a GLOBAL-LOCAL Integrated Study of Roller Chain Meshing Dynamics

    NASA Astrophysics Data System (ADS)

    Liu, S. P.; Wang, K. W.; Hayek, S. I.; Trethewey, M. W.; Chen, F. H. K.

    1997-05-01

    It has been recognized that one of the most significant noise sources in roller chain drives is from impacts between the chain and the sprocket during their meshing process. In this paper an analysis is presented which integrates the local meshing phenomena with the global chain/sprocket system dynamic behaviour. A coupled chain/sprocket system interacting with local impacts is modelled and the impulse function is derived. A study is carried out to quantify the intensity of subsequent impacts. It is found that the coupling effects between the sprockets, the chain spans, and the chain/sprocket meshing impulses increase with decreasing sprocket inertia and chain longitudinal stiffness. Experimental studies are also carried out to evaluate the meshing noise. It is found experimentally that the meshing sound pressure level is closely related to the chain speed and its vibrational characteristics, as predicted in the analytical study.

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

    PubMed

    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

  5. 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

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

    NASA Astrophysics Data System (ADS)

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

    2016-05-01

    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.

  7. 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.

  8. Order preserving contact transformations and dynamical symmetries of scalar and coupled Riccati and Abel chains

    NASA Astrophysics Data System (ADS)

    Gladwin Pradeep, R.; Chandrasekar, V. K.; Mohanasubha, R.; Senthilvelan, M.; Lakshmanan, M.

    2016-07-01

    We identify contact transformations which linearize the given equations in the Riccati and Abel chains of nonlinear scalar and coupled ordinary differential equations to the same order. The identified contact transformations are not of Cole-Hopf type and are new to the literature. The linearization of Abel chain of equations is also demonstrated explicitly for the first time. The contact transformations can be utilized to derive dynamical symmetries of the associated nonlinear ODEs. The wider applicability of identifying this type of contact transformations and the method of deriving dynamical symmetries by using them is illustrated through two dimensional generalizations of the Riccati and Abel chains as well.

  9. Global spatiotemporal order and induced stochastic resonance due to a locally applied signal

    NASA Astrophysics Data System (ADS)

    Samoletov, A.; Chaplain, M.; Levi, V.

    2004-04-01

    We study the phenomenon of spatiotemporal stochastic resonance (STSR) in a chain of diffusively coupled bistable oscillators. In particular, we examine the situation in which the global STSR response is controlled by a locally applied signal and reveal a wave-front propagation. In order to deepen the understanding of the system dynamics, we introduce, on the time scale of STSR, the study of the effective statistical renormalization of a generic lattice system. Using this technique we provide a criterion for STSR, and predict and observe numerically a bifurcationlike behavior that reflects the difference between the most probable value of the local quasiequilibrium density and its mean value. Our results, tested with a chain of nonlinear oscillators, appear to possess some universal qualities and may stimulate a deeper search for more generic phenomena.

  10. Fitting optimum order of Markov chain models for daily rainfall occurrences in Peninsular Malaysia

    NASA Astrophysics Data System (ADS)

    Deni, Sayang Mohd; Jemain, Abdul Aziz; Ibrahim, Kamarulzaman

    2009-06-01

    The analysis of the daily rainfall occurrence behavior is becoming more important, particularly in water-related sectors. Many studies have identified a more comprehensive pattern of the daily rainfall behavior based on the Markov chain models. One of the aims in fitting the Markov chain models of various orders to the daily rainfall occurrence is to determine the optimum order. In this study, the optimum order of the Markov chain models for a 5-day sequence will be examined in each of the 18 rainfall stations in Peninsular Malaysia, which have been selected based on the availability of the data, using the Akaike’s (AIC) and Bayesian information criteria (BIC). The identification of the most appropriate order in describing the distribution of the wet (dry) spells for each of the rainfall stations is obtained using the Kolmogorov-Smirnov goodness-of-fit test. It is found that the optimum order varies according to the levels of threshold used (e.g., either 0.1 or 10.0 mm), the locations of the region and the types of monsoon seasons. At most stations, the Markov chain models of a higher order are found to be optimum for rainfall occurrence during the northeast monsoon season for both levels of threshold. However, it is generally found that regardless of the monsoon seasons, the first-order model is optimum for the northwestern and eastern regions of the peninsula when the level of thresholds of 10.0 mm is considered. The analysis indicates that the first order of the Markov chain model is found to be most appropriate for describing the distribution of wet spells, whereas the higher-order models are found to be adequate for the dry spells in most of the rainfall stations for both threshold levels and monsoon seasons.

  11. 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).

  12. Helical order in one-dimensional magnetic atom chains and possible emergence of Majorana bound states

    NASA Astrophysics Data System (ADS)

    Kim, Younghyun; Cheng, Meng; Bauer, Bela; Lutchyn, Roman M.; Das Sarma, S.

    2014-08-01

    We theoretically obtain the phase diagram of localized magnetic impurity spins arranged in a one-dimensional chain on top of a one- or two-dimensional electron gas. The interactions between the spins are mediated by the Ruderman-Kittel-Kasuya-Yosida mechanism through the electron gas. Recent work predicts that such a system may intrinsically support topological superconductivity without spin-orbit coupling when a helical spin-density wave is spontaneously formed in the spins, and superconductivity is induced in the electron gas. We analyze, using both analytical and numerical techniques, the conditions under which such a helical spin state is stable in a realistic situation in the presence of disorder. We show that (i) it appears only when the spins are coupled to a (quasi-) one-dimensional electron gas, and (ii) it becomes unstable towards the formation of (anti)ferromagnetic domains if the disorder in the impurity spin positions δR becomes comparable with the Fermi wavelength. We also examine the stability of the helical state against Gaussian potential disorder in the electronic system using a diagrammatic approach. Our results suggest that in order to stabilize the helical spin state and thus the emergent topological superconductivity under realistic experimental conditions, a sufficiently strong Rashba spin-orbit coupling, giving rise to Dzyaloshinskii-Moriya interactions, is required.

  13. A law of order estimation and leading-order terms for a family of averaged quantities on a multibaker chain system

    NASA Astrophysics Data System (ADS)

    Ishida, Hideshi

    2014-06-01

    In this study, a family of local quantities defined on each partition and its averaging on a macroscopic small region, site, are defined on a multibaker chain system. On its averaged quantities, a law of order estimation in the bulk system is proved, making it possible to estimate the order of the quantities with respect to the representative partition scale parameter Δ. Moreover, the form of the leading-order terms of the averaged quantities is obtained, and the form enables us to have the macroscopic quantity in the continuum limit, as Δ → 0, and to confirm its partitioning independency. These deliverables fully explain the numerical results obtained by Ishida, consistent with the irreversible thermodynamics.

  14. A law of order estimation and leading-order terms for a family of averaged quantities on a multibaker chain system

    SciTech Connect

    Ishida, Hideshi

    2014-06-15

    In this study, a family of local quantities defined on each partition and its averaging on a macroscopic small region, site, are defined on a multibaker chain system. On its averaged quantities, a law of order estimation in the bulk system is proved, making it possible to estimate the order of the quantities with respect to the representative partition scale parameter Δ. Moreover, the form of the leading-order terms of the averaged quantities is obtained, and the form enables us to have the macroscopic quantity in the continuum limit, as Δ → 0, and to confirm its partitioning independency. These deliverables fully explain the numerical results obtained by Ishida, consistent with the irreversible thermodynamics.

  15. 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.

  16. 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

  17. 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.

  18. A local-order regularization for geophysical inverse problems

    NASA Astrophysics Data System (ADS)

    Gheymasi, H. Mohammadi; Gholami, A.

    2013-11-01

    Different types of regularization have been developed to obtain stable solutions to linear inverse problems. Among these, total variation (TV) is known as an edge preserver method, which leads to piecewise constant solutions and has received much attention for solving inverse problems arising in geophysical studies. However, the method shows staircase effects and is not suitable for the models including smooth regions. To overcome the staircase effect, we present a method, which employs a local-order difference operator in the regularization term. This method is performed in two steps: First, we apply a pre-processing step to find the edge locations in the regularized solution using a properly defined minmod limiter, where the edges are determined by a comparison of the solutions obtained using different order regularizations of the TV types. Then, we construct a local-order difference operator based on the information obtained from the pre-processing step about the edge locations, which is subsequently used as a regularization operator in the final sparsity-promoting regularization. Experimental results from the synthetic and real seismic traveltime tomography show that the proposed inversion method is able to retain the smooth regions of the regularized solution, while preserving sharp transitions presented in it.

  19. Entropy, local order, and the freezing transition in Morse liquids.

    PubMed

    Chakraborty, Somendra Nath; Chakravarty, Charusita

    2007-07-01

    The behavior of the excess entropy of Morse and Lennard-Jones liquids is examined as a function of temperature, density, and the structural order metrics. The dominant pair correlation contribution to the excess entropy is estimated from simulation data for the radial distribution function. The pair correlation entropy (S2) of these simple liquids is shown to have a threshold value of (-3.5+/-0.3)kB at freezing. Moreover, S2 shows a T(-2/5) temperature dependence. The temperature dependence of the pair correlation entropy as well as the behavior at freezing closely correspond to earlier predictions, based on density functional theory, for the excess entropy of repulsive inverse power and Yukawa potentials [Rosenfeld, Phys. Rev. E 62, 7524 (2000)]. The correlation between the pair correlation entropy and the local translational and bond orientational order parameters is examined, and, in the case of the bond orientational order, is shown to be sensitive to the definition of the nearest neighbors. The order map between translational and bond orientational order for Morse liquids and solids shows a very similar pattern to that seen in Lennard-Jones-type systems. PMID:17677432

  20. 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. PMID:19874721

  1. Universal service order; protective order for non-rural local exchange carriers--FCC. Policy statement.

    PubMed

    1998-08-11

    This protective order for non-rural local exchange carriers (LECs) is intended to facilitate and expedite review of documents containing trade secrets and commercial or financial information submitted by a person or entity that are either privileged or confidential. It reflects the manner in which "Confidential Information," as that term is defined herein, is to be treated in the universal service proceeding to select a mechanism to determine high cost support. The Order is not intended to constitute a resolution of the merits concerning whether any Confidential Information would be released publicly by the Commission upon a proper request. PMID:10182564

  2. A new local high-order laminate theory

    NASA Astrophysics Data System (ADS)

    Wu, Chih-Ping; Hsu, Chih-Shun

    A new local high-order deformable theory of laminated composite/sandwich plates is presented here. The displacement fields of each discrete layer were assumed in the present theory to be of a high-order polynomial series through layer-thickness. The displacement and traction continuity conditions at the interface between layers and the traction conditions at the outer surfaces were imposed as the constraint conditions, and introduced into the potential energy functional by the Lagrange multiplier method. The equations of motion and admissible boundary conditions were given on the basis of the present theory by using the generalized variational principle. Pagano's 3-D elasticity solutions of generally rectangular laminated composite/sandwich plates, fully simply supported, subjected to transverse sinusoidal loading were used for assessment of the present theory and other theories discussed in previous literature. The present theory was found to agree very closely with 3-D elasticity solutions.

  3. 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. PMID:25276851

  4. 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

  5. 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

  6. 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. PMID:27610090

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

    PubMed

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

    2016-01-01

    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. PMID:27030165

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

    PubMed Central

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

    2016-01-01

    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. PMID:27030165

  10. Local Magnetization in the Impure Spin 1/2 Anisotropic Ising-Heisenberg Chains

    NASA Astrophysics Data System (ADS)

    Gildenblat, Gennady

    A theory of the Friedel-type oscillations of the local magnetization in the impure antiferromagnetic spin 1/2 chains is developed using the Green function equations of motion in the pseudo-fermion representation. For the isotropic XY (XX) chain, the problem is solved exactly, while the Ising-Heisenberg model is investigated numerically within a temperature-dependent Hartree-Fock approximation. It is shown that the Hartree-Fock self consistency equations for the uniformly magnetized XXZ chain can be recovered as a particular case of the formalism developed in the present work. Comparison with the earlier perturbation theory treatment in a free-fermion approximation reveals that the magnetic field dependence of the perturbation of the local magnetization is sensitive to the formation of the localized states and the exact form of the energy dispersion law of the quasi-particles. In particular it is shown that the perturbations of the local magnetization in the impure spin 1/2 chains disappear in the absence of the external magnetic field. Using the exact solution for the XY chain it is shown that unless the localized energy levels are formed outside the pseudo-fermion energy band the singularity of the local magnetization existing in the pure chain disappears at an arbitrary distance from the single impurity spin. For the ferromagnetic chain with the ferromagnetically coupled impurity the solution of the Hartree-Fock equations at low temperatures agrees reasonably with the results of the linear spin-wave theory. If the impurity is antiferromagnetically coupled, then, in contrast with the results of the spin -wave theory, the Hartree-Fock approximation agrees with the exact result for the zero-field ground state spin defect at the impurity site. Unlike the previous methods, the technique developed in this work permits investigation of the whole temperature range and predicts the correct Curie-Weiss behavior at sufficiently large temperatures.

  11. 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.

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

    NASA Astrophysics Data System (ADS)

    Imbrie, John Z.

    2016-07-01

    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.

  13. Local order variations in confined hard-sphere fluids

    NASA Astrophysics Data System (ADS)

    Nygârd, Kim; Sarman, Sten; Kjellander, Roland

    2013-10-01

    Pair distributions of fluids confined between two surfaces at close distance are of fundamental importance for a variety of physical, chemical, and biological phenomena, such as interactions between macromolecules in solution, surface forces, and diffusion in narrow pores. However, in contrast to bulk fluids, properties of inhomogeneous fluids are seldom studied at the pair-distribution level. Motivated by recent experimental advances in determining anisotropic structure factors of confined fluids, we analyze theoretically the underlying anisotropic pair distributions of the archetypical hard-sphere fluid confined between two parallel hard surfaces using first-principles statistical mechanics of inhomogeneous fluids. For this purpose, we introduce an experimentally accessible ensemble-averaged local density correlation function and study its behavior as a function of confining slit width. Upon increasing the distance between the confining surfaces, we observe an alternating sequence of strongly anisotropic versus more isotropic local order. The latter is due to packing frustration of the spherical particles. This observation highlights the importance of studying inhomogeneous fluids at the pair-distribution level.

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

    PubMed

    Bernini, S; Leporini, D

    2016-05-11

    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. PMID:27070080

  15. 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.

  16. The optimum order of a Markov chain model for daily rainfall in Nigeria

    NASA Astrophysics Data System (ADS)

    Jimoh, O. D.; Webster, P.

    1996-11-01

    Markov type models are often used to describe the occurrence of daily rainfall. Although models of Order 1 have been successfully employed, there remains uncertainty concerning the optimum order for such models. This paper is concerned with estimation of the optimum order of Markov chains and, in particular, the use of objective criteria of the Akaike and Bayesian Information Criteria (AIC and BIC, respectively). Using daily rainfall series for five stations in Nigeria, it has been found that the AIC and BIC estimates vary with month as well as the value of the rainfall threshold used to define a wet day. There is no apparent system to this variation, although AIC estimates are consistently greater than or equal to BIC estimates, with values of the latter limited to zero or unity. The optimum order is also investigated through generation of synthetic sequences of wet and dry days using the transition matrices of zero-, first- and second-order Markov chains. It was found that the first-order model is superior to the zero-order model in representing the characteristics of the historical sequence as judged using frequency duration curves. There was no discernible difference between the model performance for first- and second-order models. There was no seasonal varation in the model performance, which contrasts with the optimum models identified using AIC and BIC estimates. It is concluded that caution is needed with the use of objective criteria for determining the optimum order of the Markov model and that the use of frequency duration curves can provide a robust alternative method of model identification. Comments are also made on the importance of record length and non-stationarity for model identification

  17. 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.

  18. 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.

  19. 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.

  20. 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.

  1. 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

  2. Thermal stability and ordering study of long- and short-alkyl chain phosphonic acid multilayers.

    PubMed

    de Pauli, Muriel; Prado, Mariana de Castro; Matos, Matheus Josue Souza; Fontes, Giselle Nogueira; Perez, Carlos Alberto; Mazzoni, Mario Sergio Carvalho; Neves, Bernardo Ruegger Almeida; Malachias, Angelo

    2012-10-30

    Long-range order evolution of self-assembled phosphonic acid multilayers as a function of temperature is studied here for two molecules with different alkyl chain length. By using synchrotron conventional diffraction, distinct order configurations are retrieved on phosphonic acid multilayers and their thermodynamic behavior monitored by energy-dispersive diffraction. This later technique allows us to observe the system behavior near order-disorder temperatures, as well as to determine the most stable configurations in the range from room temperature up to 120 °C. Planar order is also addressed by wide-angle X-ray scattering (WAXS) transmission experiments. Order parameter phase diagrams are built based on the experimental results, showing the dominant configuration at each temperature. The multilayer molecular long-range order retrieved from the experiments is corroborated by first principles calculations based on the Density Functional Theory. The bulk configurations depicted in this work are produced by molecule-molecule interactions and allow for future comparisons with the behavior of ordered molecules in few-monolayers configurations, commonly used in organic devices, where the presence of surfaces and interfaces strongly affects the molecule packing. PMID:23009090

  3. 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

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

    DOE PAGESBeta

    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,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

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

    PubMed

    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

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

    NASA Astrophysics Data System (ADS)

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

    2016-03-01

    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.

  7. Traveling waves and localized modes in one-dimensional homogeneous granular chains with no precompression

    NASA Astrophysics Data System (ADS)

    Starosvetsky, Yuli; Vakakis, Alexander F.

    2010-08-01

    We study a class of strongly nonlinear traveling waves and localized modes in one-dimensional homogeneous granular chains with no precompression. Until now the only traveling-wave solutions known for this class of systems were the single-hump solitary waves studied by Nesterenko in the continuum approximation limit. Instead, we directly study the discrete strongly nonlinear governing equations of motion of these media without resorting to continuum approximations or homogenization, which enables us to compute families of stable multihump traveling-wave solutions with arbitrary wavelengths. We develop systematic semianalytical approaches for computing different families of nonlinear traveling waves parametrized by spatial periodicity (wave number) and energy, and show that in a certain asymptotic limit, these wave families converge to the known single-hump solitary wave studied by Nesterenko. In addition, we demonstrate the existence of an additional class of stable strongly localized out-of-phase standing waves in perfectly homogeneous granular chains with no precompression or disorder. Until now such localized solutions were known to exist only in granular chains with strong precompression. Our findings indicate that homogeneous granular chains possess complex intrinsic nonlinear dynamics, including intrinsic nonlinear energy transfer and localization phenomena.

  8. Higher-order local and non-local correlations for 1D strongly interacting Bose gas

    NASA Astrophysics Data System (ADS)

    Nandani, EJKP; Römer, Rudolf A.; Tan, Shina; Guan, Xi-Wen

    2016-05-01

    The correlation function is an important quantity in the physics of ultracold quantum gases because it provides information about the quantum many-body wave function beyond the simple density profile. In this paper we first study the M-body local correlation functions, g M , of the one-dimensional (1D) strongly repulsive Bose gas within the Lieb–Liniger model using the analytical method proposed by Gangardt and Shlyapnikov (2003 Phys. Rev. Lett. 90 010401; 2003 New J. Phys. 5 79). In the strong repulsion regime the 1D Bose gas at low temperatures is equivalent to a gas of ideal particles obeying the non-mutual generalized exclusion statistics with a statistical parameter α =1-2/γ , i.e. the quasimomenta of N strongly interacting bosons map to the momenta of N free fermions via {k}i≈ α {k}iF with i=1,\\ldots ,N. Here γ is the dimensionless interaction strength within the Lieb–Liniger model. We rigorously prove that such a statistical parameter α solely determines the sub-leading order contribution to the M-body local correlation function of the gas at strong but finite interaction strengths. We explicitly calculate the correlation functions g M in terms of γ and α at zero, low, and intermediate temperatures. For M = 2 and 3 our results reproduce the known expressions for g 2 and g 3 with sub-leading terms (see for instance (Vadim et al 2006 Phys. Rev. A 73 051604(R); Kormos et al 2009 Phys. Rev. Lett. 103 210404; Wang et al 2013 Phys. Rev. A 87 043634). We also express the leading order of the short distance non-local correlation functions < {{{\\Psi }}}\\dagger ({x}1)\\cdots {{{\\Psi }}}\\dagger ({x}M){{\\Psi }}({y}M)\\cdots {{\\Psi }}({y}1)> of the strongly repulsive Bose gas in terms of the wave function of M bosons at zero collision energy and zero total momentum. Here {{\\Psi }}(x) is the boson annihilation operator. These general formulas of the higher-order local and non-local correlation functions of the 1D Bose gas provide new insights into the

  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. Ordering of anisotropic polarizable polymer chains on the full many-body level.

    PubMed

    Dean, David S; Podgornik, Rudolf

    2012-04-21

    We study the effect of dielectric anisotropy of polymers on their equilibrium ordering within mean-field theory, but with a formalism that takes into account the full n-body nature of van der Waals (vdW) forces. Dielectric anisotropy within polymers is to be expected as the electronic properties of the polymer will typically be different along the polymer than across its cross section. It is therefore physically intuitive that larger charge fluctuations can be induced along the chain than perpendicular to it. We show that this dielectric anisotropy leads to n-body interactions which can induce an isotropic-nematic transition. The two body and three body components of the full vdW interaction are extracted and it is shown how the two body term behaves like the phenomenological self-aligning-pairwise nematic interaction. At the three body interaction level we see that the nematic phase that is energetically favorable is discotic, however, on the full n-body interaction level we find that the normal axial nematic phase is always the stable ordered phase. The n-body nature of our approach also shows that the key parameter driving the nematic-isotropic transition is the bare persistence length of the polymer chain. PMID:22519348

  11. Consecutive transitions from localized to delocalized transport states in the anharmonic chain of three coupled oscillators

    NASA Astrophysics Data System (ADS)

    Kislovsky, V.; Kovaleva, M.; Jayaprakash, K. R.; Starosvetsky, Y.

    2016-07-01

    In the present paper, we study the mechanism of formation and bifurcations of highly nonstationary regimes manifested by different energy transport intensities, emerging in an anharmonic trimer model. The basic model under investigation comprises a chain of three coupled anharmonic oscillators subject to localized excitation, where the initial energy is imparted to the first oscillator only. We report the formation of three basic nonstationary transport states traversed by locally excited regimes. These states differ by spatial energy distribution, as well as by the intensity of energy transport along the chain. In the current study, we focus on numerical and analytical investigation of the intricate resonant mechanism governing the inter-state transitions of locally excited regimes. Results of the analytical study are in good agreement with the numerical simulations of the trimer model.

  12. Local light-induced spin manipulation in two magnetic centre metallic chains

    NASA Astrophysics Data System (ADS)

    Hartenstein, T.; Li, C.; Lefkidis, G.; Hübner, W.

    2008-08-01

    In this paper localized optically induced spin dynamics is presented, based on highly correlational ab initio calculations. Two-magnetic-centre metallic chains are chosen as a material on which the total spin is always found to lie on one of the magnetic centres only. Switching is achieved through a Λ-process driven by a laser pulse whose parameters are optimized with a genetic algorithm. Locally switching the spin on the iron side of a Co-Na-Fe cluster is given as an example of local spin manipulation.

  13. Global order and local disorder in brain maps.

    PubMed

    Rothschild, Gideon; Mizrahi, Adi

    2015-07-01

    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. PMID:25897872

  14. Localization of electronic states in chain models based on real DNA sequence

    NASA Astrophysics Data System (ADS)

    Yamada, Hiroaki

    2004-11-01

    We investigate the localization property of an electron in the disordered two- and three-chain systems (ladder model) with long-range correlation as a simple model for electronic property in a double strand of DNA. The chains are constructed by repetition of the sugar-phosphate sites, and the inter-chain hopping at the sugar sites come from nucleotide pairs, i.e., A- T or G- C pairs. It has been found that some DNA sequences have long-range correlation. In this Letter we investigate the localization properties of the electronic states in some actual DNA sequences such as bacteriophages of Escherichia coli, human chromosome 22 and histone protein. We will present some numerical results for the Lyapunov exponent (inverse localization length) of the wave function in the cases in comparison to the results for artificial sequence generated by an asymmetric modified Bernoulli map. It is shown that the correlation and asymmetry of the sequence affect on the localization in both the artificial and the real DNA sequences.

  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. 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. PMID:23765038

  17. Sub- and supercritical defect scattering in Schrödinger chains with higher-order hopping

    NASA Astrophysics Data System (ADS)

    Stockhofe, J.; Schmelcher, P.

    2015-08-01

    We theoretically analyze a discrete Schrödinger chain with hopping to the first and second neighbors, as can be realized with zigzag arrangements of optical waveguides or lattice sites for cold atoms. Already at moderate values, second-neighbor hopping has a strong impact on the band structure, leading to the emergence of a new extremum located inside the band, accompanied by a van Hove singularity in the density of states. The energy band is then divided into a subcritical regime, with the usual unique correspondence between wave number and energy of the traveling waves, and a supercritical regime, in which waves of different wave number are degenerate in energy. We study the consequences of these features in a scattering setup, introducing a defect that locally breaks the translational invariance. The notion of a local probability current is generalized beyond the nearest-neighbor approximation and bound states with energies outside the band are discussed. At subcritical energies inside the band, an evanescent mode coexists with the traveling plane wave, giving rise to resonance phenomena in scattering. At weak coupling to the defect, we identify a prototypical Fano-Feshbach resonance of tunable shape and provide analytical expressions for its profile parameters. At supercritical energies, we observe coupling of the degenerate traveling waves, leading to an intricate wave-packet fragmentation dynamics. The corresponding branching ratios are analyzed.

  18. Kondo cloud mediated long-range entanglement after local quench in a spin chain

    NASA Astrophysics Data System (ADS)

    Sodano, Pasquale; Bayat, Abolfazl; Bose, Sougato

    2010-03-01

    We show that, in the gapless Kondo regime, a single local quench at one end of a Kondo spin chain induces a fast and long-lived oscillatory dynamics. This quickly establishes a high-quality entanglement between the spins at the opposite ends of the chain. This entanglement is mediated by the Kondo cloud, attains a constant high value independent of the length for large chains, and shows thermal robustness. In contrast, when the Kondo cloud is absent, e.g., in the gapped dimer regime, only finite-size end to end effects can create some entanglement on a much longer time scale for rather short chains. By decoupling one end of the chain during the dynamics, one can distinguish between this end-end effect which vanishes, and the global Kondo cloud mediated entanglement, which persists. This quench approach paves the way to detect the elusive Kondo cloud through the entanglement between two individual spins. Our results show that nonperturbative cooperative phenomena from condensed matter may be exploited for quantum information.

  19. Quasi-local conserved charges and spin transport in spin-1 integrable chains

    NASA Astrophysics Data System (ADS)

    Piroli, Lorenzo; Vernier, Eric

    2016-05-01

    We consider the integrable one-dimensional spin-1 chain defined by the Zamolodchikov–Fateev (ZF) Hamiltonian. The latter is parametrized, analogously to the XXZ spin-1/2 model, by a continuous anisotropy parameter and at the isotropic point coincides with the well-known spin-1 Babujian–Takhtajan Hamiltonian. Following a procedure recently developed for the XXZ model, we explicitly construct a continuous family of quasi-local conserved operators for the periodic spin-1 ZF chain. Our construction is valid for a dense set of commensurate values of the anisotropy parameter in the gapless regime where the isotropic point is excluded. Using the Mazur inequality, we show that, as for the XXZ model, these quasi-local charges are enough to prove that the high-temperature spin Drude weight is non-vanishing in the thermodynamic limit, thus establishing ballistic spin transport at high temperature.

  20. An Invariant of Topologically Ordered States Under Local Unitary Transformations

    NASA Astrophysics Data System (ADS)

    Haah, Jeongwan

    2016-03-01

    For an anyon model in two spatial dimensions described by a modular tensor category, the topological S-matrix encodes the mutual braiding statistics, the quantum dimensions, and the fusion rules of anyons. It is nontrivial whether one can compute the S-matrix from a single ground state wave function. Here, we define a class of Hamiltonians consisting of local commuting projectors and an associated matrix that is invariant under local unitary transformations. We argue that the invariant is equivalent to the topological S-matrix. The definition does not require degeneracy of the ground state. We prove that the invariant depends on the state only, in the sense that it can be computed by any Hamiltonian in the class of which the state is a ground state. As a corollary, we prove that any local quantum circuit that connects two ground states of quantum double models (discrete gauge theories) with non-isomorphic abelian groups must have depth that is at least linear in the system's diameter. As a tool for the proof, a manifestly Hamiltonian-independent notion of locally invisible operators is introduced. This gives a sufficient condition for a many-body state not to be generated from a product state by any small depth quantum circuit; this is a many-body entanglement witness.

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

    DOE PAGESBeta

    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 defectsmore » in a quasi–d–dimensional spin system can preclude order in d + 1 dimensions.« less

  2. 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. PMID:25825903

  3. 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

  4. On Local Homogeneity and Stochastically Ordered Mixed Rasch Models

    ERIC Educational Resources Information Center

    Kreiner, Svend; Hansen, Mogens; Hansen, Carsten Rosenberg

    2006-01-01

    Mixed Rasch models add latent classes to conventional Rasch models, assuming that the Rasch model applies within each class and that relative difficulties of items are different in two or more latent classes. This article considers a family of stochastically ordered mixed Rasch models, with ordinal latent classes characterized by increasing total…

  5. 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.

  6. Non-Monotonic Concentration Effects in the Phase Behavior and Nematic Orders: Mixtures of Side-Chain Liquid Crystalline Polymers and Low-Molecular-Weight Liquid Crystals

    NASA Astrophysics Data System (ADS)

    Zhuang, Bilin; Wang, Zhen-Gang

    2012-02-01

    Mixtures of side-chain liquid crystal polymers (SCLCPs) and low-molecular-weight liquid crystals (LMWLCs) are novel materials with applications such as optical data storage, non-linear optics, solid polymer electrolytes, chromatography and display materials. Recent experiments showed that the nematic-isotropic transition temperature and the nematic orders of each component vary non-monotonically with concentration. Existing theories, which combine the Flory-Huggins theory for isotropic mixing and the Maier-Saupe theory for nematic order, cannot explain such non-monotonicity. Here, we extend the existing theories by, first, incorporating the local steric constraints between the side-chain and the polymer backbone on the SCLCPs, and second, accounting for the crowding effects at high SCLCP concentrations. The new extended theory is able to resolve the discrepancies between the predictions of existing theories and the experimental observations.

  7. Local order of liquid water at the electrochemical interface

    NASA Astrophysics Data System (ADS)

    Fernandez Serra, Marivi; Pedroza, Luana

    2014-03-01

    Understanding the aqueous electrochemical interface in an atomic level is of fundamental importance in many areas, such as catalysis and materials science. In this work we analyze in detail the structural, dynamic and energetic properties of liquid-water interacting with (111) Pd and Au surfaces at ambient temperature, using first principles molecular dynamics, with and without van der Waals interactions. We show that, contrary to what was found when studying ice-like water layers, van der Waals interactions play a critical role in modeling the aqueous/electrode interface. We show the differences in the ordering of water at the interface for Pd and Au, and we explain the change in work functions of these two metals in aqueous solution. DOE Early Career Award No. DE-SC0003871.

  8. 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 .

  9. Direct visualization of quasi-ordered oxygen chain structures on Au(110)-(1 × 2)

    NASA Astrophysics Data System (ADS)

    Hiebel, F.; Montemore, M. M.; Kaxiras, E.; Friend, C. M.

    2016-08-01

    The Au(110) surface offers unique advantages for atomically-resolved model studies of catalytic oxidation processes on gold. We investigate the adsorption of oxygen on Au(110) using a combination of scanning tunneling microscopy (STM) and density functional theory (DFT) methods. We identify the typical (empty-states) STM contrast resulting from adsorbed oxygen as atomic-sized dark features of electronic origin. DFT-based image simulations confirm that chemisorbed oxygen is generally detected indirectly, from the binding-induced electronic structure modification of gold. STM images show that adsorption occurs without affecting the general structure of the pristine Au(110) missing-row reconstruction. The tendency to form one-dimensional structures is observed already at low coverage (< 0.05 ML), with oxygen adsorbing on alternate sides of the reconstruction ridges. Consistently, calculations yield preferred adsorption on the (111) facets of the reconstruction, on a 3-fold coordination site, with increased stability when adsorbed in chains. Gold atoms with two oxygen neighbors exhibit enhanced electronic hybridization with the O states. Finally, the species observed are reactive to CO oxidation at 200 K and desorption of CO2 leaves a clean and ordered gold surface.

  10. Local suppression of the hidden-order phase by impurities in URu2Si2

    NASA Astrophysics Data System (ADS)

    Pezzoli, Maria E.; Graf, Matthias J.; Haule, Kristjan; Kotliar, Gabriel; Balatsky, Alexander V.

    2011-06-01

    We consider the effects of impurities on the enigmatic hidden order (HO) state of the heavy-fermion material URu2Si2. In particular, we focus on local effects of Rh impurities as a tool to probe the suppression of the HO state. To study local properties, we introduce a lattice free energy, where the time invariant HO order parameter Ψ and local antiferromagnetic (AFM) order parameter M are competing orders. Near each Rh atom, the HO order parameter is suppressed, creating a hole in which local AFM order emerges as a result of competition. These local holes are created in the fabric of the HO state like in a Swiss cheese and “filled” with droplets of AFM order. We compare our analysis with recent NMR results on U(RhxRu1-x)2Si2 and find good agreement with the data.

  11. Enhanced Collective Magnetic Properties in 2D Monolayers of Iron Oxide Nanoparticles Favored by Local Order and Local 1D Shape Anisotropy.

    PubMed

    Toulemon, Delphine; Liu, Yu; Cattoën, Xavier; Leuvrey, Cédric; Bégin-Colin, Sylvie; Pichon, Benoit P

    2016-02-16

    Magnetic nanoparticle arrays represent a very attractive research field because their collective properties can be efficiently modulated as a function of the structure of the assembly. Nevertheless, understanding the way dipolar interactions influence the intrinsic magnetic properties of nanoparticles still remains a great challenge. In this study, we report on the preparation of 2D assemblies of iron oxide nanoparticles as monolayers deposited onto substrates. Assemblies have been prepared by using the Langmuir-Blodgett technique and the SAM assisted assembling technique combined to CuAAC "click" reaction. These techniques afford to control the formation of well-defined monolayers of nanoparticles on large areas. The LB technique controls local ordering of nanoparticles, while adjusting the kinetics of CuAAC "click" reaction strongly affects the spatial arrangement of nanoparticles in monolayers. Fast kinetics favor disordered assemblies while slow kinetics favor the formation of chain-like structures. Such anisotropic assemblies are induced by dipolar interactions between nanoparticles as no magnetic field is applied and no solvent evaporation is performed. The collective magnetic properties of monolayers are studied as a function of average interparticle distance, local order and local shape anisotropy. We demonstrate that local control on spatial arrangement of nanoparticles in monolayers significantly strengthens dipolar interactions which enhances collective properties and results in possible super ferromagnetic order. PMID:26807596

  12. Effect of side-chain asymmetry on the intermolecular structure and order-disorder transition in alkyl-substituted polyfluorenes

    NASA Astrophysics Data System (ADS)

    Knaapila, M.; Stepanyan, R.; Torkkeli, M.; Haase, D.; Fröhlich, N.; Helfer, A.; Forster, M.; Scherf, U.

    2016-04-01

    We study relations among the side-chain asymmetry, structure, and order-disorder transition (ODT) in hairy-rod-type poly(9,9-dihexylfluorene) (PF6) with two identical side chains and atactic poly(9-octyl-9-methyl-fluorene) (PF1-8) with two different side chains per repeat. PF6 and PF1-8 organize into alternating side-chain and backbone layers that transform into an isotropic phase at TODT(PF 6 ) and TbiODT(PF 1 -8 ) . We interpret polymers in terms of monodisperse and bidisperse brushes and predict scenarios TODTchain length above or below the average grafting distance). Calorimetry and x-ray scattering indicate the condition TODT(PF 6 ) ˜TbiODT(PF 1 -8 ) following the low grafting prediction. PF6 side chains coming from the alternating backbone layers appear as two separate layers with thickness H (PF 6 ) , whereas PF1-8 side chains appear as an indistinguishable bilayer with a half thickness Hbilayer(PF 1 -8 ) /2 ≈H (PF 6 ) . The low grafting density region is structurally possible but not certain for PF6 and confirmed for PF1-8.

  13. Intrinsic Localized Modes in Quantum Ferromagnetic XXZ Chains in an Oblique Magnetic Field

    NASA Astrophysics Data System (ADS)

    Li, De-Jun

    2016-02-01

    A semiclassical study of intrinsic localized spin-wave modes in a one-dimensional quantum ferromagnetic XXZ chain in an oblique magnetic field is presented in this paper. We quantize the model Hamiltonian by introducing the Dyson-Maleev transformation, and adopt the coherent state representation as the basic representation of the system. By means of the method of multiple scales combined with a quasidiscreteness approximation, the equation of motion for the coherent-state amplitude can be reduced to the standard nonlinear Schrödinger equation. It is found that, at the center of the Brillouin zone, when θ < θ c a bright intrinsic localized spin-wave mode appears below the bottom of the magnon frequency band and when θ > θ c a dark intrinsic localized spin-wave resonance mode can occur above the bottom of the magnon frequency band. In other words, the switch between the bright and dark intrinsic localized spin-wave modes can be controlled via varying the angle of the magnetic field. This result has potential applications in quantum information storage. In addition, we find that, at the boundary of the Brillouin zone, the system can only produce a dark intrinsic localized spin-wave mode, whose eigenfrequency is above the upper of the magnon frequency band.

  14. Stretched exponential decay of Majorana edge modes in many-body localized Kitaev chains under dissipation

    NASA Astrophysics Data System (ADS)

    Carmele, Alexander; Heyl, Markus; Kraus, Christina; Dalmonte, Marcello

    2015-11-01

    We investigate the resilience of symmetry-protected topological edge states at the boundaries of Kitaev chains in the presence of a bath which explicitly introduces symmetry-breaking terms. Specifically, we focus on single-particle losses and gains, violating the protecting parity symmetry, which could generically occur in realistic scenarios. For homogeneous systems we show that the Majorana mode decays exponentially fast. By the inclusion of strong disorder, where the closed system enters a many-body localized phase, we find that the Majorana mode can be stabilized substantially. The decay of the Majorana converts into a stretched exponential form for particle losses or gains occurring in the bulk. In particular, for pure loss dynamics we find a universal exponent α ≃2 /3 . We show that this holds both in the Anderson and many-body localized regimes. Our results thus provide a first step to stabilize edge states even in the presence of symmetry-breaking environments.

  15. Local slowdown of translation by nonoptimal codons promotes nascent-chain recognition by SRP in vivo

    PubMed Central

    Pechmann, Sebastian; Chartron, Justin W; Frydman, Judith

    2015-01-01

    The genetic code allows most amino acids a choice of optimal and nonoptimal codons. We report that synonymous codon choice is tuned to promote interaction of nascent polypeptides with the signal recognition particle (SRP), which assists in protein translocation across membranes. Cotranslational recognition by the SRP in vivo is enhanced when mRNAs contain nonoptimal codon clusters 35–40 codons downstream of the SRP-binding site, the distance that spans the ribosomal polypeptide exit tunnel. A local translation slowdown upon ribosomal exit of SRP-binding elements in mRNAs containing these nonoptimal codon clusters is supported experimentally by ribosome profiling analyses in yeast. Modulation of local elongation rates through codon choice appears to kinetically enhance recognition by ribosome-associated factors. We propose that cotranslational regulation of nascent-chain fate may be a general constraint shaping codon usage in the genome. PMID:25420103

  16. Local slowdown of translation by nonoptimal codons promotes nascent-chain recognition by SRP in vivo.

    PubMed

    Pechmann, Sebastian; Chartron, Justin W; Frydman, Judith

    2014-12-01

    The genetic code allows most amino acids a choice of optimal and nonoptimal codons. We report that synonymous codon choice is tuned to promote interaction of nascent polypeptides with the signal recognition particle (SRP), which assists in protein translocation across membranes. Cotranslational recognition by the SRP in vivo is enhanced when mRNAs contain nonoptimal codon clusters 35-40 codons downstream of the SRP-binding site, the distance that spans the ribosomal polypeptide exit tunnel. A local translation slowdown upon ribosomal exit of SRP-binding elements in mRNAs containing these nonoptimal codon clusters is supported experimentally by ribosome profiling analyses in yeast. Modulation of local elongation rates through codon choice appears to kinetically enhance recognition by ribosome-associated factors. We propose that cotranslational regulation of nascent-chain fate may be a general constraint shaping codon usage in the genome. PMID:25420103

  17. 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

  18. 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.

  19. 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.

  20. 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

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

    PubMed

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

    2015-01-01

    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

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

    DOE PAGESBeta

    Aczel, Adam A.; Li, Ling; Garlea, Vasile O.; Yan, Jiaqiang; Weickert, Franziska; Jaime, M.; Maiorov, B.; Movshovich, R.; Civale, L.; Keppens, V.; et al

    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

  3. Plasma membrane localization signals in the light chain of botulinum neurotoxin

    PubMed Central

    Fernández-Salas, Ester; Steward, Lance E.; Ho, Helen; Garay, Patton E.; Sun, Sarah W.; Gilmore, Marcella A.; Ordas, Joseph V.; Wang, Joanne; Francis, Joseph; Aoki, K. Roger

    2004-01-01

    Botulinum neurotoxin (BoNT) is a potent biological substance used to treat neuromuscular and pain disorders. Both BoNT type A and BoNT type E display high-affinity uptake into motor neurons and inhibit exocytosis through cleavage of the synaptosome-associated protein of 25 kDa (SNAP25). The therapeutic effects of BoNT/A last from 3 to 12 months, whereas the effects of BoNT/E last less than 4 weeks. Using confocal microscopy and site-specific mutagenesis, we have determined that the protease domain of BoNT/A light chain (BoNT/A-LC) localizes in a punctate manner to the plasma membrane, colocalizing with the cleaved product, SNAP25197. In contrast, the short-duration BoNT/E serotype is cytoplasmic. Mutations in the BoNT/A-LC have revealed sequences at the N terminus necessary for plasma membrane localization, and an active dileucine motif in the C terminus that is likely involved in trafficking and interaction with adaptor proteins. These data support sequence-specific signals as determinants of intracellular localization and as a basis for the different durations of action in these two BoNT serotypes. PMID:14982988

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

    PubMed

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

    2016-08-16

    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. Here, 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. The influence of intermolecular interactions on the surface adsorption energies is discussed. PMID:27452922

  5. 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.

  6. 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.

  7. Multistage structural evolution in simple monatomic supercritical fluids: superstable tetrahedral local order.

    PubMed

    Ryltsev, R E; Chtchelkatchev, N M

    2013-11-01

    The local order units of dense simple liquid are typically three-dimensional (close packed) clusters: hcp, fcc, and icosahedrons. We show that the fluid demonstrates the superstable tetrahedral local order up to temperatures several orders of magnitude higher than the melting temperature and down to critical density. While the solid-like local order (hcp, fcc) disappears in the fluid at much lower temperatures and far above critical density. We conclude that the supercritical fluid shows the temperature (density)-driven two-stage "melting" of the three-dimensional local order. We also find that the structure relaxation times in the supercritical fluid are much larger than ones estimated for weakly interactive gas even far above the melting line. PMID:24329208

  8. Distinct tissue distributions and subcellular localizations of differently phosphorylated forms of the myosin regulatory light chain in Drosophila.

    PubMed

    Zhang, Liang; Ward, Robert E

    2011-01-01

    Nonmuscle myosin II (myosin hereafter) has well-established roles in generating contractile force on actin filaments during morphogenetic processes in all metazoans. Myosin activation is regulated by phosphorylation of the myosin regulatory light chain (MRLC, encoded by spaghettisquash or sqh in Drosophila) first on Ser21 and subsequently on Thr20. These phosphorylation events are positively controlled by a variety of kinases including myosin light chain kinase, Rho kinase, citron kinase, and AMP kinase and are negatively regulated by myosin phosphatase. The activation of myosin is thus highly regulated and likely developmentally controlled. In order to monitor the activity of myosin during development, we have generated antibodies against the monophosphorylated (Sqh1P) and diphosphorylated (Sqh2P) forms of Sqh. We first show that the antibodies are highly specific. We then used these antibodies to monitor myosin activation in wild type Drosophila tissues. Interestingly, Sqh1P and Sqh2P show distinct patterns of expression in embryos. Sqh1P is expressed nearly ubiquitously and outlines cells consistent with a junctional localization, whereas Sqh2P is strongly expressed on the apical surfaces and in filopodia of tissues undergoing extensive cell shape change or cell movements including the invaginating fore- and hindgut, the invaginating tracheal system, the dorsal pouch and the dorsal most row of epidermal (DME) cells during dorsal closure. In imaginal discs, Sqh1P predominantly localizes in the adherens junction, whereas Sqh2P locates to the apical domain. These antibodies thus have the potential to be very useful in monitoring myosin activation for functional studies of morphogenesis in Drosophila. PMID:20920606

  9. 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.

  10. High-order spoof localized surface plasmons supported on a complementary metallic spiral structure

    NASA Astrophysics Data System (ADS)

    Gao, Zhen; Gao, Fei; Zhang, Baile

    2016-04-01

    We experimentally demonstrate that multiple high-order spoof localized surface plasmons (spoof-LSPs) modes can be supported on a complementary metallic spiral structure, which were absent in the previously reported spoof-LSPs modes. Through exact numerical simulations and near-field imaging experiments, we directly observe these high-order spoof-LSPs modes at microwave frequencies. We also show that these higher-order spoof-LSPs modes exhibit larger frequency shifts caused by the local environmental refractive index change than the previously reported low-order spoof-LSPs modes. Hence the complementary MSS may find potential applications as plasmonic sensor in the microwave and terahertz frequencies.

  11. 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.

  12. On the ability of molecular dynamics force fields to recapitulate NMR derived protein side chain order parameters.

    PubMed

    O'Brien, Evan S; Wand, A Joshua; Sharp, Kim A

    2016-06-01

    Molecular dynamics (MD) simulations have become a central tool for investigating various biophysical questions with atomistic detail. While many different proxies are used to qualify MD force fields, most are based on largely structural parameters such as the root mean square deviation from experimental coordinates or nuclear magnetic resonance (NMR) chemical shifts and residual dipolar couplings. NMR derived Lipari-Szabo squared generalized order parameter (O(2) ) values of amide NH bond vectors of the polypeptide chain were also often employed for refinement and validation. However, with a few exceptions, side chain methyl symmetry axis order parameters have not been incorporated into experimental reference sets. Using a test set of five diverse proteins, the performance of several force fields implemented in the NAMDD simulation package was examined. It was found that simulations employing explicit water implemented using the TIP3 model generally performed significantly better than those using implicit water in reproducing experimental methyl symmetry axis O(2) values. Overall the CHARMM27 force field performs nominally better than two implementations of the Amber force field. It appeared that recent quantum mechanics modifications to side chain torsional angles of leucine and isoleucine in the Amber force field have significantly hindered proper motional modeling for these residues. There remained significant room for improvement as even the best correlations of experimental and simulated methyl group Lipari-Szabo generalized order parameters fall below an R(2) of 0.8. PMID:26990788

  13. Alpha-synuclein and familial variants affect the chain order and the thermotropic phase behavior of anionic lipid vesicles.

    PubMed

    Pantusa, Manuela; Vad, Brian; Lillelund, Ove; Kjær, Lars; Otzen, Daniel; Bartucci, Rosa

    2016-09-01

    Alpha-synuclein (aSN) is a presynaptic protein with a pathological role in Parkinson's disease (PD). The mutants A30P, E46K and A53T are involved in PD early-onset forms. aSN is natively unfolded but can self-assemble to oligomers and fibrils and binds anionic membranes in a helical conformation. We study the influence of wild-type (wt) aSN and familial variants on the chain order and thermotropic phase behavior of anionic dimyristoylphosphatidylglycerol (DMPG) bilayers by using electron spin resonance and calorimetry, respectively. The alpha-helical conformation of the proteins in the membrane-bound state is assessed by circular dichroism thermal scans. wt and mutated aSN upon binding to fluid DMPG vesicles progressively increase chain order. Lipid:protein molar binding stoichiometries correspond to 50 for A30P, 35-36 for aSN and A53T, 30 for E46K. The temperature range over which the variants assume the α-helical fold correlates directly with the density of proteins on vesicle surfaces. All variants preserve the characteristic chain flexibility gradient and impart motional restriction in the lipid chain. This is evident at the first CH2 segments and is markedly reduced at the chain termini, disappearing completely for A30P. The proteins slightly reduce DMPG main transition temperature, revealing preferential affinity for the fluid phase, and broaden the transition, promoting gel-fluid phase coexistence. The overall results are consistent with protein surface association in which the degree of binding correlates with the degree of folding and perturbation of the membrane bilayer. However, the degree of binding of monomer to membrane does not correlate directly with aSN toxicity in vivo. PMID:27177693

  14. Flow towards diagonalization for many-body-localization models: adaptation of the Toda matrix differential flow to random quantum spin chains

    NASA Astrophysics Data System (ADS)

    Monthus, Cécile

    2016-07-01

    The iterative methods to diagonalize matrices and many-body Hamiltonians can be reformulated as flows of Hamiltonians towards diagonalization driven by unitary transformations that preserve the spectrum. After a comparative overview of the various types of discrete flows (Jacobi, QR-algorithm) and differential flows (Toda, Wegner, White) that have been introduced in the past, we focus on the random XXZ chain with random fields in order to determine the best closed flow within a given subspace of running Hamiltonians. For the special case of the free-fermion random XX chain with random fields, the flow coincides with the Toda differential flow for tridiagonal matrices which is related to the classical integrable Toda chain and which can be seen as the continuous analog of the discrete QR-algorithm. For the random XXZ chain with random fields that displays a many-body-localization transition, the present differential flow should be an interesting alternative to compare with the discrete flow that has been proposed recently to study the many-body-localization properties in a model of interacting fermions (Rademaker and Ortuno 2016 Phys. Rev. Lett. 116, 010404).

  15. 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.

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

    SciTech Connect

    Hernandez-Maldonado, D.; Université de Toulouse, UPS, INPT, LCC, F-31077 Toulouse ; Ramos, B.; Bedel-Pereira, E.; Séguy, I.; Université de Toulouse, UPS, INPT, LCC, F-31077 Toulouse ; 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%.

  17. 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.

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

    PubMed

    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. PMID:26117108

  19. Environmental and Economic Impacts of Localizing Food Systems: The Case of Dairy Supply Chains in the Northeastern United States.

    PubMed

    Nicholson, Charles F; He, Xi; Gómez, Miguel I; Gao, H O; Hill, Elaine

    2015-10-20

    We developed and evaluated an empirical model of the U.S. dairy supply chain with a high degree of spatial and product disaggregation to assess the impacts of increasing localization of the northeast region's fluid milk supply on food miles, supply chain costs, greenhouse gas and criteria pollutant emissions, economic activity, and employment. Evaluation included comparison to regional production values and sensitivity analysis of demand and unit cost assumptions. Our analysis compares a baseline to two localization scenarios based on state boundaries and multiple-state subregions. Localization scenarios increased total distances fluid milk traveled by 7-15%, overall supply chain costs by 1-2%, and emissions of greenhouse gases (CO2 equivalent) criteria pollutants such as oxides of nitrogen and particulate matter smaller than 2.5 μm associated with fluid milk transportation by 7-15% per month. The impacts of localization on employment and economic activity are positive, but changes are small on a percentage basis. Our analyses indicate that the definition used for localization has an impact on outcomes and that efforts to localize food systems may benefit from a more systems-oriented approach. PMID:26401757

  20. Energy Localization in the Ordered Condensed Systems: A 3 B Alloys With L12 Superstructure

    NASA Astrophysics Data System (ADS)

    Medvedev, N. N.; Starostenkov, M. D.; Potekaev, A. I.; Zakharov, P. V.; Markidonov, A. V.; Eremin, A. M.

    2014-07-01

    Energy localization in the ordered condensed systems is analyzed using А3В alloys with L12 superstructure. Using molecular dynamics, possible localization of phonon vibration energy in the aluminum sublattice and generation of a localized mode oscillating at a frequency belonging to the phonon spectrum energy gap and not representing a breather is considered for the ordered Pt3Al and Ni3Al alloys with L12 superstructure, which possess translational symmetry. Manifestations of anharmonicity in the atomic interactions and the relevant features of energy redistribution between sublattices of the ordered alloys are investigated. It is found out that in the ordered alloys of an A3B stoichiometry with L12 superstructure, whose phonon spectrum has a forbidden energy gap, vibrational energy can localize on the sublattice of B atoms. The alloys, found in a state of thermodynamic equilibrium at a certain temperature, are characterized by a local effect of spontaneous energy localization (the effect of energy redistribution between the lattices).

  1. NonSymmorphic Symmetry Protected Topological Order in Many-body Localized Systems

    NASA Astrophysics Data System (ADS)

    Ashraf, Khalid

    Many-body localized systems have many interesting physical properties such as localization protected quantum order, symmetry protected topological order, area law in entanglement spectrum etc.. Specifically, it has been shown that closed quantum system in 1D i.e. p-wave superconducting wires host localization protected topological order. In this work, we explore the interplay between non-symmorphic symmetry which protects topological order and localization due to disorder. Using a Bogoliubov-de Gennes (BdG) description of p-wave superconductors, we study the topological edge states on a 2D non-symmorphic crystal. We show that a localization protected topological order can exist at high energy in a 2D non-symmorphic crystal. The system goes between topologically trivial and non-trivial phases based on the degree of disorder and shift between the adjacent atoms in the bipartite lattice. We further explore the nature of this phase transition by calculating the entanglement spectrum of the two phases. Finally, the effect of dimensionality on the realization of these phases are discussed.

  2. The diffuse-scattering method for investigating locally ordered binary solid solutions

    SciTech Connect

    Epperson, J.E. ); Anderson, J.P. ); Chen, H. . Materials Science and Engineering Dept.)

    1994-01-01

    Diffuse-scattering investigations comprise a series of maturing methods for detailed characterization of the local-order structure and atomic displacements of binary alloy systems. The distribution of coherent diffuse scattering is determined by the local atomic ordering, and analytical techniques are available for extracting the relevant structural information. An extension of such structural investigations, for locally ordered alloys at equilibrium, allows one to obtain pairwise interaction energies. Having experimental pairwise interaction energies for the various coordination shells offers one the potential for more realistic kinetic Ising modeling of alloy systems as they relax toward equilibrium. Although the modeling of atomic displacements in conjunction with more conventional studies of chemical ordering is in its infancy, the method appears to offer considerable promise for revealing additional information about the strain fields in locally ordered and clustered alloys. The diffuse-scattering methods for structural characterization and for the recovery of interaction energies are reviewed, and some preliminary results are used to demonstrate the potential of the kinetic Ising modeling technique to follow the evolution of ordering or phase separation in an alloy system.

  3. Raman study of local ordering processes of solid n-alkanes

    NASA Astrophysics Data System (ADS)

    Hacura, A.; Zimnicka, B.; Wrzalik, R.

    2016-02-01

    The microphase separation of n-alkanes with different chain length was investigated by Raman spectroscopy for binary mixture rapidly quenched from the melt. The process was observed as a function of time. The first several minutes after solidification were crucial for the demixing process. For a few weeks old sample the orientational order parameters and were calculated based on the analysis of polarized spectra recorded in the area of the formed domains. The measured values are significantly greater than zero (from 0.17 to 0.32), which indicates the mutual parallel arrangement of the molecules in the domains composed of n-alkanes of the same chain length.

  4. 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.

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

    NASA Astrophysics Data System (ADS)

    Tang, Bing

    2016-03-01

    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.

  6. Novel Magnetic and Charge Orders in Dimer-Chain Iridate Ba5AlIr2O11

    NASA Astrophysics Data System (ADS)

    Ye, Feng; Terzic, J.; Wang, J. C.; Song, W. H.; Yuan, S. J.; Aswartham, S.; Cao, G.

    2015-03-01

    We report a novel magnetic state coexisting with a charge ordering state in a dimer-chain system Ba5AlIr2O11. This newly synthesized single-crystal iridate features both tetravalent Ir4+ and pentavalent Ir5+ ions in each of dimers that are only linked via AlO4-tetrahedra along the b-axis. Despite the evident one-dimensional characteristic, the dimer-chains undergo an unexpected long-rang order at TM = 4.5 K with a large magnetic anisotropy. The magnetic transition is unusually resilient to magnetic field up to 14 T but more susceptible to even modest hydrostatic pressure up to 10 kbar. Furthermore, a subtle structural change discerned at TS = 200 K marks a charge ordering that accompanies a huge enhancement in the dielectric constant and changes in the electrical resistivity. It is evident that the strong SOC imposes a j =1/2 (Ir4+) and singlet j =0 (Ir5+) states in each dimer, which critically hinges on the orbital and lattice degrees of freedom. This work was supported by NSF via Grant DMR 1265162.

  7. (De)localization and the mobility edges in a disordered double chain with long-range intrachain correlation and short-range interchain correlation

    NASA Astrophysics Data System (ADS)

    Zhao, Yi; Duan, Suqing; Zhang, Wei

    2012-06-01

    Correlation effects and phase transitions are central issues in current studies on disordered systems. In this paper, we study the electronic properties of a disordered double chain with long-range intrachain correlation and short-range interchain correlation. Based on detailed numerical calculations, finite size scaling analysis and empirical analytical calculations, we obtain a phase diagram containing rich physics due to the interplay among the disorder, short-range and long-range correlations. Besides the long-range correlation induced localization-delocalization transitions, we find both first-order and second-order quantum phase transitions on changing the short-range correlation. Interestingly, the localization may be suppressed by increasing the disorder strength in some parameter regime and the ‘anti-correlation’ leads to the most delocalized state. Our studies shine some light on the mechanism of the charge transport in DNA molecules, where both types of correlated disorders are present.

  8. Early, local motion signals generate directional preferences in depth ordering of transparent motion.

    PubMed

    Schütz, Alexander C; Mamassian, Pascal

    2016-08-01

    Superposition of two dot clouds moving in different directions results in the perception of two transparent layers. Despite the ambiguous depth order of the layers, there are consistent preferences to perceive the layer, which is moving either rightward or downward in front of the other layer. Here we investigated the origin of these depth order biases. For this purpose, we measured the interaction with stereoscopic disparity and the influence of global and local motion properties. Motion direction and stereoscopic disparity were equally effective in determining depth order at a disparity of one arcmin. Global motion properties, such as the aperture location in the visual field or the aperture's motion direction did not affect directional biases. Local motion properties however were effective. When the moving elements were oriented lines rather than dots, the directional biases were shifted towards the direction orthogonal to the lines rather than the actual motion direction of the lines. Therefore, depth order was determined before the aperture problem was fully resolved. Varying the duration of the stimuli, we found that the time constant of the aperture problem was much lower for depth order than for perceived motion direction. Altogether, our results indicate that depth order is determined in one shot on the basis of an early motion signal, while perceived motion direction is continuously updated. Thus, depth ordering in transparent motion appears to be a surprisingly fast process, that relies on early, local motion signals and that precedes high-level motion analysis. PMID:27580044

  9. High-order local spatial context modeling by spatialized random forest.

    PubMed

    Ni, Bingbing; Yan, Shuicheng; Wang, Meng; Kassim, Ashraf A; Tian, Qi

    2013-02-01

    In this paper, we propose a novel method for spatial context modeling toward boosting visual discriminating power. We are particularly interested in how to model high-order local spatial contexts instead of the intensively studied second-order spatial contexts, i.e., co-occurrence relations. Motivated by the recent success of random forest in learning discriminative visual codebook, we present a spatialized random forest (SRF) approach, which can encode an unlimited length of high-order local spatial contexts. By spatially random neighbor selection and random histogram-bin partition during the tree construction, the SRF can explore much more complicated and informative local spatial patterns in a randomized manner. Owing to the discriminative capability test for the random partition in each tree node's split process, a set of informative high-order local spatial patterns are derived, and new images are then encoded by counting the occurrences of such discriminative local spatial patterns. Extensive comparison experiments on face recognition and object/scene classification clearly demonstrate the superiority of the proposed spatial context modeling method over other state-of-the-art approaches for this purpose. PMID:23060330

  10. High-order localized spoof surface plasmon resonances and experimental verifications

    PubMed Central

    Liao, Zhen; Luo, Yu; Fernández-Domínguez, Antonio I.; Shen, Xiaopeng; Maier, Stefan A.; Cui, Tie Jun

    2015-01-01

    We theoretically demonstrated and experimentally verified high-order radial spoof localized surface plasmon resonances supported by textured metal particles. Through an effective medium theory and exact numerical simulations, we show the emergence of these geometrically-originated electromagnetic modes at microwave frequencies. The occurrence of high-order radial spoof plasmon resonances is experimentally verified in ultrathin disks. Their spectral and near-field properties are characterized experimentally, showing an excellent agreement with theoretical predictions. Our findings shed light into the nature of spoof localized surface plasmons, and open the way to the design of broadband plasmonic devices able to operate at very different frequency regimes. PMID:25873523

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

    SciTech Connect

    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.

  12. Local Orientational Order in Liquids Revealed by Resonant Vibrational Energy Transfer

    NASA Astrophysics Data System (ADS)

    Panman, M. R.; Shaw, D. J.; Ensing, B.; Woutersen, S.

    2014-11-01

    We demonstrate that local orientational ordering in a liquid can be observed in the decay of the vibrational anisotropy caused by resonant transfer of vibrational excitations between its constituent molecules. We show that the functional form of this decay is determined by the (distribution of) angles between the vibrating bonds of the molecules between which energy transfer occurs, and that the initial drop in the decay reflects the average angle between nearest neighbors. We use this effect to observe the difference in local orientational ordering in the two hydrogen-bonded liquids ethanol and N -methylacetamide.

  13. Simple description of shear dynamics of glasses with crystalline local order

    NASA Astrophysics Data System (ADS)

    Son, Leonid

    2015-09-01

    For those glassformers (especially metallic glasses), which structure may be presented as a set of linear topological defects embedded into a media with crystalline local order, we suggest a description of the shear dynamics in terms of kinks motion along the topological defect lines, as it is customary for crystalline materials. Locally, these defects are similar to dislocations and disclinations. For the motion of the kink, we write out the Fokker - Planck equation in a self - consistent potential. The glass transition occurs to be described as a localization of the kink.

  14. 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

  15. High-order spoof localized surface plasmons supported on a complementary metallic spiral structure.

    PubMed

    Gao, Zhen; Gao, Fei; Zhang, Baile

    2016-01-01

    We experimentally demonstrate that multiple high-order spoof localized surface plasmons (spoof-LSPs) modes can be supported on a complementary metallic spiral structure, which were absent in the previously reported spoof-LSPs modes. Through exact numerical simulations and near-field imaging experiments, we directly observe these high-order spoof-LSPs modes at microwave frequencies. We also show that these higher-order spoof-LSPs modes exhibit larger frequency shifts caused by the local environmental refractive index change than the previously reported low-order spoof-LSPs modes. Hence the complementary MSS may find potential applications as plasmonic sensor in the microwave and terahertz frequencies. PMID:27079658

  16. High-order spoof localized surface plasmons supported on a complementary metallic spiral structure

    PubMed Central

    Gao, Zhen; Gao, Fei; Zhang, Baile

    2016-01-01

    We experimentally demonstrate that multiple high-order spoof localized surface plasmons (spoof-LSPs) modes can be supported on a complementary metallic spiral structure, which were absent in the previously reported spoof-LSPs modes. Through exact numerical simulations and near-field imaging experiments, we directly observe these high-order spoof-LSPs modes at microwave frequencies. We also show that these higher-order spoof-LSPs modes exhibit larger frequency shifts caused by the local environmental refractive index change than the previously reported low-order spoof-LSPs modes. Hence the complementary MSS may find potential applications as plasmonic sensor in the microwave and terahertz frequencies. PMID:27079658

  17. Local Box-Counting to Determine Fractal Dimension of High-Order Chaos

    NASA Astrophysics Data System (ADS)

    Osaka, Motohisa; Ito, Nobuyasu

    To determine the attractor dimension of chaotic dynamics, the box-counting method has the difficulty in getting accurate estimates because the boxes are not weighted by their relative probabilities. We present a new method to minimize this difficulty. The local box-counting method can be quite effective in determining the attractor dimension of high-order chaos as well as low-order chaos.

  18. 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.

  19. Process-chain approach to high-order perturbation calculus for quantum lattice models

    SciTech Connect

    Eckardt, Andre

    2009-05-15

    A method based on Rayleigh-Schroedinger perturbation theory is developed that allows to obtain high-order series expansions for ground-state properties of quantum lattice models. The approach is capable of treating both lattice geometries of large spatial dimensionalities d and on-site degrees of freedom with large state space dimensionalities. It has recently been used to accurately compute the zero-temperature phase diagram of the Bose-Hubbard model on a hypercubic lattice, up to arbitrary large filling and for d=2, 3, and greater [Teichmann et al., Phys. Rev. B 79, 100503(R) (2009)].0.

  20. Critical appraisal of assumptions in chains of model calculations used to project local climate impacts for adaptation decision support—the case of Baakse Beek

    NASA Astrophysics Data System (ADS)

    van der Sluijs, Jeroen P.; Arjan Wardekker, J.

    2015-04-01

    In order to enable anticipation and proactive adaptation, local decision makers increasingly seek detailed foresight about regional and local impacts of climate change. To this end, the Netherlands Models and Data-Centre implemented a pilot chain of sequentially linked models to project local climate impacts on hydrology, agriculture and nature under different national climate scenarios for a small region in the east of the Netherlands named Baakse Beek. The chain of models sequentially linked in that pilot includes a (future) weather generator and models of respectively subsurface hydrogeology, ground water stocks and flows, soil chemistry, vegetation development, crop yield and nature quality. These models typically have mismatching time step sizes and grid cell sizes. The linking of these models unavoidably involves the making of model assumptions that can hardly be validated, such as those needed to bridge the mismatches in spatial and temporal scales. Here we present and apply a method for the systematic critical appraisal of model assumptions that seeks to identify and characterize the weakest assumptions in a model chain. The critical appraisal of assumptions presented in this paper has been carried out ex-post. For the case of the climate impact model chain for Baakse Beek, the three most problematic assumptions were found to be: land use and land management kept constant over time; model linking of (daily) ground water model output to the (yearly) vegetation model around the root zone; and aggregation of daily output of the soil hydrology model into yearly input of a so called ‘mineralization reduction factor’ (calculated from annual average soil pH and daily soil hydrology) in the soil chemistry model. Overall, the method for critical appraisal of model assumptions presented and tested in this paper yields a rich qualitative insight in model uncertainty and model quality. It promotes reflectivity and learning in the modelling community, and leads to

  1. 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

  2. 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.

  3. Chain ordering of hybrid lipids can stabilize domains in saturated/hybrid/cholesterol lipid membranes

    NASA Astrophysics Data System (ADS)

    Yamamoto, T.; Brewster, R.; Safran, S. A.

    2010-07-01

    We use a liquid-crystal model to predict that hybrid lipids (lipids that have one saturated and one unsaturated tail) can stabilize line interfaces between domains in mixed membranes of saturated lipids, hybrid lipids, and cholesterol (SHC membranes). The model predicts the phase separation of SHC membranes with both parabolic and loop binodals depending on the cholesterol concentration, modeled via an effective pressure. In some cases, the hybrid lipids can reduce the line tension to zero in SHC membranes at temperatures that approach the critical temperature as the pressure is increased. The differences in the hybrid saturated tail conformational order in bulk and at the interface are responsible for the reduction of the line tension.

  4. 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

  5. Temperature evolution of the local order parameter in relaxor ferroelectrics (1 - x)PMN-xPZT

    NASA Astrophysics Data System (ADS)

    Gridnev, S. A.; Glazunov, A. A.; Tsotsorin, A. N.

    2005-09-01

    The temperature dependence of the local order parameter and relaxation time distribution function have been determined in (1 - x)PMN-xPZT ceramic samples via dielectric permittivity. Above the Burns temperature, the permittivity was found to follow the Currie-Weiss law, and with temperature decreasing the deviation was observed to increase. A local order parameter was calculated from the dielectric data using a modified Landau-Devonshire approach. These results are compared to the distribution function of relaxation times. It was found that a glasslike freezing of reorientable polar clusters occurs in the temperature range of diffuse relaxor transition. The evolution of the studied system to more ordered state arises from the increased PZT content.

  6. 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.

  7. 2H nuclear magnetic resonance order parameter profiles suggest a change of molecular shape for phosphatidylcholines containing a polyunsaturated acyl chain.

    PubMed Central

    Holte, L. L.; Peter, S. A.; Sinnwell, T. M.; Gawrisch, K.

    1995-01-01

    Solid-state 2H nuclear magnetic resonance spectroscopy was used to determine the orientational order parameter profiles for a series of phosphatidylcholines with perdeuterated stearic acid, 18:0d35, in position sn-1 and 18:1 omega 9, 18:2 omega 6, 18:3 omega 3, 20:4 omega 6, 20:5 omega 3, or 22:6 omega 3 in position sn-2. The main phase transition temperatures were derived from a first moment analysis, and order parameter profiles of sn-1 chains were calculated from dePaked nuclear magnetic resonance powder patterns. Comparison of the profiles at 37 degrees C showed that unsaturation causes an inhomogenous disordering along the sn-1 chain. Increasing sn-2 chain unsaturation from one to six double bonds resulted in a 1.6-kHz decrease in quadrupolar splittings of the sn-1 chain in the upper half of the chain (or plateau region) and maximum splitting difference of 4.4 kHz at methylene carbon 14. The change in chain order corresponds to a decrease in the 18:0 chain length of 0.4 +/- 0.2 A with 18:2 omega 6 versus 18:1 omega 9 in position sn-2. Fatty acids containing three or more double bonds in sn-2 showed a decrease in sn-1 chain length of 0.7 +/- 0.2 A compared with 18:1 omega 9. The chain length of all lipids decreased with increasing temperature. Highly unsaturated phosphatidylcholines (three or more double bonds in sn-2) had shorter sn-1 chains, but the chain length was somewhat less sensitive to temperature. The profiles reveal that the sn-1 chain exhibits a selective increase in motional freedom in a region located toward the bottom half of the chain as sn-2 unsaturation is increased. This corresponds to an area increase around carbon atom number 14 that is three to four times greater than the increase for the top part of the chain. A similar asymmetric decrease in order, largest toward the methyl end of the chain, was observed when 1 -palmitoyl-2-oleoylphosphatidylethanolamine goes from a lamellar to an inverse hexagonal (H,,) phase. This is consistent with a

  8. Centimeter-order view for magnetic domain imaging with local magnetization direction by longitudinal Kerr effect

    NASA Astrophysics Data System (ADS)

    Meguro, Sakae; Akahane, Koichi; Saito, Shin

    2016-05-01

    An observation system of centimeter-order of view of magnetic domain with local magnetization direction was developed by designing a telecentric optical system of finite design through the extension of microscope technology. The field of view realized in the developed system was 1.40 × 1.05 cm as suppressing defocus and distortion. Detection of the local magnetization direction has become possible by longitudinal Kerr observation from the orthogonal two directions. This system can be applied to the domain observation of rough surface samples and time resolved analysis for soft magnetic materials such as amorphous foil strips and soft magnetic thin films.

  9. [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. PMID:1256452

  10. Impact of local order and stoichiometry on the ultrafast magnetization dynamics of Heusler compounds

    NASA Astrophysics Data System (ADS)

    Steil, Daniel; Schmitt, Oliver; Fetzer, Roman; Kubota, Takahide; Naganuma, Hiroshi; Oogane, Mikihiko; Ando, Yasuo; Rodan, Steven; Blum, Christian G. F.; Balke, Benjamin; Wurmehl, Sabine; Aeschlimann, Martin; Cinchetti, Mirko

    2015-04-01

    Nowadays, a wealth of information on ultrafast magnetization dynamics of thin ferromagnetic films exists in the literature. Information is, however, scarce on bulk single crystals, which may be especially important for the case of multi-sublattice systems. In Heusler compounds, representing prominent examples for such multi-sublattice systems, off-stoichiometry and degree of order can significantly change the magnetic properties of thin films, while bulk single crystals may be generally produced with a much more well-defined stoichiometry and a higher degree of ordering. A careful characterization of the local structure of thin films versus bulk single crystals combined with ultrafast demagnetization studies can, thus, help to understand the impact of stoichiometry and order on ultrafast spin dynamics. Here, we present a comparative study of the structural ordering and magnetization dynamics for thin films and bulk single crystals of the family of Heusler alloys with composition Co2Fe1 - xMnxSi. The local ordering is studied by 59Co nuclear magnetic resonance (NMR) spectroscopy, while the time-resolved magneto-optical Kerr effect gives access to the ultrafast magnetization dynamics. In the NMR studies we find significant differences between bulk single crystals and thin films, both regarding local ordering and stoichiometry. The ultrafast magnetization dynamics, on the other hand, turns out to be mostly unaffected by the observed structural differences, especially on the time scale of some hundreds of femtoseconds. These results confirm hole-mediated spin-flip processes as the main mechanism for ultrafast demagnetization and the robustness of this demagnetization channel against defect states in the minority band gap as well as against the energetic position of the band gap with respect to the Fermi energy. The very small differences observed in the magnetization dynamics on the picosecond time-scale, on the other hand, can be explained by considering the

  11. Alpha-chain disease with localized plasmacytoma of the intestine. Immunoperoxidase study.

    PubMed Central

    Skinner, J M; Manousos, O N; Economidou, J; Nicolaou, A; Merikas, G

    1976-01-01

    An ileocaecal tumour in a patient with alpha-chain disease in remission was studied immunohistochemically by a quantitive immunoperoxidase method. The tumour which was histologically shown to be a plasmacytoma consisted of 68% alpha cells and 15% lambda cells; no kappa cells were found. Away from the tumour the pattern of immunoglobulin-producing cells was normal. It is concluded that the abnormal cell causing alpha-chain disease remains inactive and that the patient developed a plasmacytoma from a different cell clone. Images Fig. 2 Fig. 3 Fig. 4 PMID:825335

  12. Probing local order in glasses from limited-volume electron and x-ray diffraction

    NASA Astrophysics Data System (ADS)

    Liu, A. C. Y.; Tabor, R. F.; Bourgeois, L.; de Jonge, M. D.; Mudie, S. T.; Petersen, T. C.

    2016-05-01

    It has long been recognised that spatial fluctuations in local order in disordered assemblies of particles can be probed using limited-volume diffraction measurements. These measurements have unique advantages over broad-beam diffraction experiments that isotropically average over many structural configurations and result in one-dimensional intensity curves, requiring modelling to interpret. Despite the advantages of limiting illumination to a low number of particle configurations, obtaining quantitative measurements of local order from such experiments remains a challenge. The effects on the diffraction pattern of changing the beam energy, lateral size, aberrations and coherence and the specimen thickness have only recently been clarified. We review theoretical and experimental efforts in this direction in the fields of both electron and x-ray diffraction and identify promising areas of future development.

  13. 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.

  14. Reaction path determination for quantum mechanical/molecular mechanical modeling of enzyme reactions by combining first order and second order ``chain-of-replicas'' methods

    NASA Astrophysics Data System (ADS)

    Cisneros, G. Andrés; Liu, Haiyan; Lu, Zhenyu; Yang, Weitao

    2005-03-01

    A two-step procedure for the determination of reaction paths in enzyme systems is presented. This procedure combines two chain-of-states methods: a quantum mechanical/molecular mechanical (QM/MM) implementation of the nudged elastic band (NEB) method and a second order parallel path optimizer method both recently developed in our laboratory. In the first step, a reaction path determination is performed with the NEB method, along with a restrained minimization procedure for the MM environment to obtain a first approximation to the reaction path. In the second step, the calculated path is refined with the parallel path optimizer method. By combining these two methods the reaction paths are determined accurately, and in addition, the number of path optimization iterations are significantly reduced. This procedure is tested by calculating both steps of the isomerization of 2-oxo-4-hexenedioate by 4-oxalocrotonate tautomerase, which have been previously determined by our group. The calculated paths agree with the previously reported results and we obtain a reduction of 45%-55% in the number of path optimization cycles.

  15. 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.

  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. Stochastic reduced order computational model of structures having numerous local elastic modes in low frequency dynamics

    NASA Astrophysics Data System (ADS)

    Arnoux, A.; Batou, A.; Soize, C.; Gagliardini, L.

    2013-08-01

    This paper is devoted to the construction of a stochastic reduced order computational model of structures having numerous local elastic modes in low frequency dynamics. We are particularly interested in automotive vehicles which are made up of stiff parts and flexible components. This type of structure is characterized by the fact that it exhibits, in the low frequency range, not only the classical global elastic modes but also numerous local elastic modes which cannot easily be separated from the global elastic modes. To solve this difficult problem, an innovative method has recently been proposed for constructing a reduced order computational dynamical model adapted to this particular situation for the low frequency range. Then a new adapted generalized eigenvalue problem is introduced and allows a global vector basis to be constructed for the global displacements space. This method requires to decompose the domain of the structure into sub-domains. Such a decomposition is carried out using the Fast Marching Method. This global vector basis is then used to construct the reduced order computational model. Since there are model uncertainties induced by modeling errors in the computational model, the nonparametric probabilistic approach of uncertainties is used and implemented in the reduced order computational model. The methodology is applied to a complex computational model of an automotive vehicle.

  18. Characterization of the Local Structure in Liquid Water by Various Order Parameters

    PubMed Central

    2015-01-01

    A wide range of geometric order parameters have been suggested to characterize the local structure of liquid water and its tetrahedral arrangement, but their respective merits have remained elusive. Here, we consider a series of popular order parameters and analyze molecular dynamics simulations of water, in the bulk and in the hydration shell of a hydrophobic solute, at 298 and 260 K. We show that these parameters are weakly correlated and probe different distortions, for example the angular versus radial disorders. We first combine these complementary descriptions to analyze the structural rearrangements leading to the density maximum in liquid water. Our results reveal no sign of a heterogeneous mixture and show that the density maximum arises from the depletion in interstitial water molecules upon cooling. In the hydration shell of the hydrophobic moiety of propanol, the order parameters suggest that the water local structure is similar to that in the bulk, with only a very weak depletion in ordered configurations, thus confirming the absence of any iceberg-type structure. Finally, we show that the main structural fluctuations that affect water reorientation dynamics in the bulk are angular distortions, which we explain by the jump hydrogen-bond exchange mechanism. PMID:26054933

  19. Cesium ordering and electron localization-delocalization phenomena in the quasi-one-dimensional diphosphate tungsten bronzes: Cs1‒xP8W8O40

    NASA Astrophysics Data System (ADS)

    Foury-Leylekian, P.; Pouget, J. P.; Greenblatt, M.; Wang, E.

    1998-03-01

    We present a structural investigation of the Cs1‒xP8W8O40 family of quasi-one-dimensional (quasi-1D) conductors, which exhibit intriguing charge transport properties where, for x small, the conductivity exhibits a crossover from a semiconducting to a metallic like regime when the temperature decreases. In these materials the W4O18 double zig-zag chains, together with the P2O7 diphosphate groups, delimit channels which are partially filled with the Cs+ ions. It is found, from an X-ray diffuse scattering investigation, that at room temperature the Cs+ ions are locally ordered on a lattice of well-defined sites in the channel direction and not ordered between neighboring channels. These Cs+ ions form 1D incommensurate concentration waves whose periodicity depends on the Cs+ stoichiometry. In CsP8W8O40 upon cooling, the intrachannel order increases significantly, and an interchannel order between the 1D Cs+ concentration waves develops. But, probably because of kinetic effects, no tridimensional (3D) long range order of the Cs+ ions is achieved at low temperature. The 3D low-temperature local order has been determined and it is found that the phase shift between the Cs+ concentration waves minimizes their Coulomb repulsions. This local order is increasingly reduced as the Cs concentration diminishes. We interpret the intriguing features of the electrical conductivity in relationship with the thermal evolution of the Cs ordering effects. We suggest that in Cs1‒xP8W8O40, for x small, a localization-delocalization transition of the Anderson type occurs due to the thermal variation of the Cs disorder. When x increases, the enhancement of the disorder leads to a localization of the electronic wave function in the whole temperature range measured. Finally, and probably because of the disorder, no charge density wave instability is revealed by our X-ray diffuse scattering investigation.

  20. 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.

  1. Long-range orientational order, local-field anisotropy, and mean molecular polarizability in liquid crystals

    SciTech Connect

    Aver'yanov, E. M.

    2009-01-15

    The problems on the relation of the mean effective molecular polarizability {gamma}-bar to the long-range orientational order of molecules (the optical anisotropy of the medium) in uniaxial and biaxial liquid crystals, the local anisotropy on mesoscopic scales, and the anisotropy of the Lorentz tensor L and the local-field tensor f are formulated and solved. It is demonstrated that the presence of the long-range orientational order of molecules in liquid crystals imposes limitations from below on the molecular polarizability {gamma}-bar, which differs for uniaxial and biaxial liquid crystals. The relation between the local anisotropy and the molecular polarizability {gamma}-bar is investigated for calamitic and discotic uniaxial liquid crystals consisting of lath- and disk-shaped molecules. These liquid crystals with identical macroscopic symmetry differ in the local anisotropy and the relationships between the components L{sub parallel} < L{sub perpendicular} , f{sub parallel} < f{sub perpendicular} (calamitic) and L{sub parallel} > L{sub perpendicular} , f{sub parallel} > f{sub perpendicular} (discotic) for an electric field oriented parallel and perpendicular to the director. The limitations from below and above on the molecular polarizability {gamma}-bar due to the anisotropy of the tensors L and f are established for liquid crystals of both types. These limitations indicate that the molecular polarizability {gamma}-bar depends on the phase state and the temperature. The factors responsible for the nonphysical consequences of the local-field models based on the approximation {gamma}-bar = const are revealed. The theoretical inferences are confirmed by the experimental data for a number of calamitic nematic liquid crystals with different values of birefringence and the discotic liquid crystal Col{sub ho}.

  2. 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.

  3. 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. PMID:27267488

  4. 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.

  5. [Localization of human brain areas activated for chaotic and ordered pattern perception].

    PubMed

    Fokin, V A; Shelepin, Iu E; Kharauzov, A K; Trufanov, G E; Sevost'ianov, A V; Pronin, S V; Koskin, S A

    2007-10-01

    The aim of our work was to localize cortical areas involved in the processing of incomplete figures using functional MRI (fMRI) for 8 healthy volunteers (18-30 year old) with the did of anatomical and fMRI fast imaging technique: echo planar imaging (EPI), whole brain scan (36 slices) matrix 64 x 64, 3.7 second. We used 1.5 T MR-scanner and BOLD-method (Blood Oxygenation Level Dependent), based on distinctions of magnetic properties of hemoglobin. Fast imaging technique on modern MR-scanners with > or = 1.5 T provides precise statistical maps of oxygenation increase with high spatial resolution. For test stimuli we used matrix of Gabor grating. We used two types of 10 x 10 matrices with chaotic and ordered orientation of Gabor gratings. The size, brightness and contrast of the stimuli were identical. The chaotic and ordered patterns activated different brain areas. We establish that ordered patterns activated only primary visual cortex - V1 and V2, (BA17-18), wheareas chaotic patterns activated in addition primary visual cortex, the V3,V4,V5 (BA19) of the occipital cortex and the area 7 of parietal area (BA7) classification. Decision making for that task is localized in prefrontal and frontal cortex, including (BA 6, 9, 10). PMID:18074783

  6. 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.

  7. Tempest - Efficient Computation of Atmospheric Flows Using High-Order Local Discretization Methods

    NASA Astrophysics Data System (ADS)

    Ullrich, P. A.; Guerra, J. E.

    2014-12-01

    The Tempest Framework composes several compact numerical methods to easily facilitate intercomparison of atmospheric flow calculations on the sphere and in rectangular domains. This framework includes the implementations of Spectral Elements, Discontinuous Galerkin, Flux Reconstruction, and Hybrid Finite Element methods with the goal of achieving optimal accuracy in the solution of atmospheric problems. Several advantages of this approach are discussed such as: improved pressure gradient calculation, numerical stability by vertical/horizontal splitting, arbitrary order of accuracy, etc. The local numerical discretization allows for high performance parallel computation and efficient inclusion of parameterizations. These techniques are used in conjunction with a non-conformal, locally refined, cubed-sphere grid for global simulations and standard Cartesian grids for simulations at the mesoscale. A complete implementation of the methods described is demonstrated in a non-hydrostatic setting.

  8. Topological degeneracy (Majorana zero-mode) and 1 + 1D fermionic topological order in a magnetic chain on superconductor via spontaneous Z₂(f) symmetry breaking.

    PubMed

    Klassen, Joel; Wen, Xiao-Gang

    2015-10-14

    We study a chain of ferromagnetic sites, ie nano-particles, molecules or atoms, on a substrate of fully gapped superconductors. We find that under quite realistic conditions, the fermion-number-parity symmetry Z₂(f) can spontaneously break. In other words, such a chain can realize a 1  +  1D fermionic topologically ordered state and the corresponding two-fold topological degeneracy on an open chain. Such a topological degeneracy becomes the so called Majorana zero mode in the non-interacting limit. PMID:26401725

  9. Deuterium nuclear magnetic resonance investigation of the effects of proteins and polypeptides on hydrocarbon chain order in model membrane systems

    PubMed Central

    Oldfield, E.; Gilmore, R.; Glaser, M.; Gutowsky, H. S.; Hshung, J. C.; Kang, S. Y.; King, Tsoo E.; Meadows, M.; Rice, D.

    1978-01-01

    Deuterium Fourier-transform nuclear magnetic resonance spectra have been obtained of 1-myristoyl 2-(14,14,14-trideutero)myristoyl phosphatidylcholine bilayers at 34.1 MHz by using the quadrupole echo pulse technique. Thereby, we have investigated the effects upon the deuterated dimyristoyl phosphatidylcholine bilayers of the following proteins and polypeptides: gramicidin A, bacteriophage f1 coat protein, beef brain myelin proteolipid apoprotein, cytochrome b5, and cytochrome c oxidase (ferrocytochrome c:oxygen oxidoreductase, EC 1.9.3.1). Above Tc, the transition temperature between the gel and liquid crystal phases, the quadrupole splitting of the deuterium-labeled methyl group is reduced or collapsed in the presence of protein or polypeptide. No evidence has been found for ordered “boundary lipid.” Below Tc, the spectra show that the hydrocarbon chains are prevented from crystallizing by the protein (or polypeptide) incorporated in the membrane. Similar disordering effects above Tc are also seen when an unsaturated lipid, 1-(16,16,16-trideutero)palmitoyl 2-palmitoleyl phosphatidylcholine is complexed with cytochrome oxidase. PMID:16592570

  10. Local know model of entangled polymer chains. 2. Theory of probe fluctuation and diffusion coefficient of a single local knot

    SciTech Connect

    Iwata, Kazuyoshi

    1992-05-14

    The local knot (LK) theory is tested by computer simulations in parts 1 and 2. Here, theoretical problems of the simulations are mainly discussed. The probe fluctuation found in part 1 is studied theoretically, and a method for separating the Markov motion of a LK from its probe fluctuation is proposed. A detailed discussions on the mechanism of the probe fluctuation and the uncertainty principal are given. A modified expression of the diffusion coefficient of a LK is derived that cancels the interference of the probe fluctuations, and its numerical calculation is performed. A correction for short memory effects of LK motion is also done. The theoretical value of d{sub 0} thus computed is 0.0393 bond{sup 2}/u.t. (u.t. - unit time) which is comparable to its simulation value 0.0172 bond{sup 2}/u.t. obtained in part 1. Finally, it is concluded that the LK theory is proved by the results of parts 1 and 2 and, by this, a true molecular theory of entanglement has been first established. 13 refs., 7 figs., 1 tab.

  11. 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.

  12. 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.

  13. Higher-order oligomerization promotes localization of SPOP to liquid nuclear speckles.

    PubMed

    Marzahn, Melissa R; Marada, Suresh; Lee, Jihun; Nourse, Amanda; Kenrick, Sophia; Zhao, Huaying; Ben-Nissan, Gili; Kolaitis, Regina-Maria; Peters, Jennifer L; Pounds, Stanley; Errington, Wesley J; Privé, Gilbert G; Taylor, J Paul; Sharon, Michal; Schuck, Peter; Ogden, Stacey K; Mittag, Tanja

    2016-06-15

    Membrane-less organelles in cells are large, dynamic protein/protein or protein/RNA assemblies that have been reported in some cases to have liquid droplet properties. However, the molecular interactions underlying the recruitment of components are not well understood. Herein, we study how the ability to form higher-order assemblies influences the recruitment of the speckle-type POZ protein (SPOP) to nuclear speckles. SPOP, a cullin-3-RING ubiquitin ligase (CRL3) substrate adaptor, self-associates into higher-order oligomers; that is, the number of monomers in an oligomer is broadly distributed and can be large. While wild-type SPOP localizes to liquid nuclear speckles, self-association-deficient SPOP mutants have a diffuse distribution in the nucleus. SPOP oligomerizes through its BTB and BACK domains. We show that BTB-mediated SPOP dimers form linear oligomers via BACK domain dimerization, and we determine the concentration-dependent populations of the resulting oligomeric species. Higher-order oligomerization of SPOP stimulates CRL3(SPOP) ubiquitination efficiency for its physiological substrate Gli3, suggesting that nuclear speckles are hotspots of ubiquitination. Dynamic, higher-order protein self-association may be a general mechanism to concentrate functional components in membrane-less cellular bodies. PMID:27220849

  14. Ordering of young injection events within Saturnian SLS longitude and local time

    NASA Astrophysics Data System (ADS)

    Kennelly, T.; Leisner, J. S.; Hospodarsky, G. B.; Gurnett, D. A.

    2012-12-01

    The Saturnian SLS longitude systems are based on periodic radio emissions generated at high latitudes and relatively close to the planet. These periodicities have been observed throughout the magnetosphere in both the magnetic field and the plasma. While their presence in the outer magnetosphere has been understood, one outstanding question is how these periodicities are transmitted to the inner magnetosphere. The inner and outer magnetospheres are connected by inward-moving flux tubes, referred to as injection events, and it was postulated that they could carry the periodicities between the two regions. Early analysis of these phenomena, however, showed that there was no ordering in longitude. In this study, we reexamine this possibility by limiting our data set to the young injection events observed by the Cassini Radio and Plasma Wave Science instrument. We find that the young injection events are restricted to two local time sectors: post-noon and near-midnight. We find no structure in the post-noon sector, but the near-midnight events are strongly ordered by SLS longitude. Further, the longitudinal ordering varies with Saturnian season. Pre-equinox, the longitude system derived from the northern hemisphere's SKR emissions controls the event occurrence. Post-equinox, the events are ordered by the southern hemisphere-derived longitude system. We suggest that this may be an effect in the variations in the ionospheric conductivity or due to change in the magnetosphere's orientation relative to the solar wind.

  15. 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.

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

    PubMed

    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. PMID:26651697

  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. 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

  19. Transport of localized and extended excitations in chains embedded with randomly distributed linear and nonlinear n -mers

    NASA Astrophysics Data System (ADS)

    López-González, Dany; Molina, Mario I.

    2016-03-01

    We examine the transport of extended and localized excitations in one-dimensional linear chains populated by linear and nonlinear symmetric identical n -mers (with n =3 , 4, 5, and 6), randomly distributed. First, we examine the transmission of plane waves across a single linear n -mer, paying attention to its resonances, and looking for parameters that allow resonances to merge. Within this parameter regime we examine the transmission of plane waves through a disordered and nonlinear segment composed by n -mers randomly placed inside a linear chain. It is observed that nonlinearity tends to inhibit the transmission, which decays as a power law at long segment lengths. This behavior still holds when the n -mer parameters do not obey the resonance condition. On the other hand, the mean square displacement exponent of an initially localized excitation does not depend on nonlinearity at long propagation distances z , and shows a superdiffusive behavior ˜z1.8 for all n -mers, when parameters obey the resonance merging condition; otherwise the exponent reverts back to the random dimer model value ˜z1.5 .

  20. 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.

  1. 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.

  2. 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.

  3. Low-temperature dynamics of weakly localized Frenkel excitons in disordered linear chains.

    PubMed

    Bednarz, M; Malyshev, V A; Knoester, J

    2004-02-22

    We calculate the temperature dependence of the fluorescence Stokes shift and the fluorescence decay time in linear Frenkel exciton systems resulting from the thermal redistribution of exciton population over the band states. The following factors, relevant to common experimental conditions, are accounted for in our kinetic model: (weak) localization of the exciton states by static disorder, coupling of the localized excitons to vibrations in the host medium, a possible nonequilibrium of the subsystem of localized Frenkel excitons on the time scale of the emission process, and different excitation conditions (resonant or nonresonant). A Pauli master equation, with microscopically calculated transition rates, is used to describe the redistribution of the exciton population over the manifold of localized exciton states. We find a counterintuitive nonmonotonic temperature dependence of the Stokes shift. In addition, we show that depending on experimental conditions, the observed fluorescence decay time may be determined by vibration-induced intraband relaxation, rather than radiative relaxation to the ground state. The model considered has relevance to a wide variety of materials, such as linear molecular aggregates, conjugated polymers, and polysilanes. PMID:15268548

  4. Coexistence of energy diffusion and local thermalization in nonequilibrium X X Z spin chains with integrability breaking

    NASA Astrophysics Data System (ADS)

    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 X X Z 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.

  5. 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

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

    NASA Astrophysics Data System (ADS)

    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.

    2015-05-01

    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.

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

    PubMed

    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. 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. Energy localization on the Al sublattice of Pt3Al with L12 order

    SciTech Connect

    Medvedev, Nikolay N; Starostenkov, Mikhail D; Manley, Michael E

    2013-01-01

    A three-dimensional molecular-dynamics model of with order was developed and found to support the excitation of discrete breathers (DBs) and energy localization on the Al sublattice. For an initial lattice temperature of 0 K, large-amplitude DBs polarized along [100] are found to be very weakly damped, retaining most of their initial energy for more than 2000 cycles, while DBs polarized along [111] damped out over ~30 cycles. Because the DBs and their dissipation channels are confined to the Al sublattice, long-lived nonequilibrium states with large energy differences between the Al and Pt sublattices occur. Since collisions during irradiation more efficiently generate lattice vibrations in light atoms than heavy atoms, such nonequilibrium states may occur and alter the relaxation processes occurring during radiation damage.

  10. Complex Plasmas in Narrow Channels: Impact of Confinement on the Local Order

    SciTech Connect

    Klumov, B. A.

    2008-10-15

    Two-dimensional (2D) and three-dimensional (3D) quasi-equilibrium configurations of a complex (dusty) plasma in narrow channels are investigated using the molecular dynamics simulations for various confining potentials (confinements). The dynamics of the microparticles is described within the framework of a Langevin thermostat with allowance for the pair interaction between charged particles, which is described by a screened Coulomb potential (Yukawa potential). Two types of confinement: the parabolic electrostatic potential and hard elastic wall are considered. It is shown that the confinement strongly affects the crystallization and the local order of the microparticles in the system under consideration; in particular, the appearance of a new quasicrystalline phase induced by the hard wall confinement is revealed in 3D case.

  11. Towards local isotropy of higher-order statistics in the intermediate wake

    NASA Astrophysics Data System (ADS)

    Tang, S. L.; Antonia, R. A.; Danaila, L.; Djenidi, L.; Zhou, T.; Zhou, Y.

    2016-07-01

    In this paper, we assess the local isotropy of higher-order statistics in the intermediate wake region. We focus on normalized odd moments of the transverse velocity derivatives, {M_{2n + 1}}(partial u/partial z) = {{overline{{{(partial u/partial z)}^{2n + 1}}} }}/{{{{overline{{{(partial u/partial z)}^2}} }^{(2n + 1)/2}}}} and {N_{2n + 1}}(partial u/partial y) = {{overline{{{(partial u/partial y)}^{2n + 1}}} }}/{{{{overline{{{(partial u/partial y)}^2}} }^{(2n + 1)/2}}}}, which should be zero if local isotropy is satisfied ( n is a positive integer). It is found that the relation M_{2n+1}(partial u/partial z) ˜ R_λ ^{-1} is supported reasonably well by hot-wire data up to the seventh order (n=3) on the wake centreline, although it is also dependent on the initial conditions. The present relation N3(partial u/partial y) ˜ R_λ ^{-1} is obtained more rigorously than that proposed by Lumley (Phys Fluids 10:855-858, 1967) via dimensional arguments. The effect of the mean shear at locations away from the wake centreline on M_{2n+1}(partial u/partial z) and N_{2n+1}(partial u/partial y) is addressed and reveals that, although the non-dimensional shear parameter is much smaller in wakes than in a homogeneous shear flow, it has a significant effect on the evolution of N_{2n+1}(partial u/partial y) in the direction of the mean shear; its effect on M_{2n+1}(partial u/partial z) (in the non-shear direction) is negligible.

  12. 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.

  13. COSMO-RSC: Second-Order Quasi-Chemical Theory Recovering Local Surface Correlation Effects.

    PubMed

    Klamt, A

    2016-03-31

    The conductor-like screening model for realistic solvation (COSMO-RS) was introduced 20 years ago and meanwhile has become an important tool for the prediction of fluid phase equilibrium properties. Starting from quantum chemical information about the surface polarity of solutes and solvents, it solves the statistical thermodynamics of molecules in liquid phases by the very efficient approximation of independently pairwise interacting surfaces, which meanwhile was shown to be equivalent to Guggenheim's quasi-chemical theory. One of the basic limitations of COSMO-RS, as of any quasi-chemical model, is the neglect of neighbor information, i.e., of local correlations of surface types on the molecular surface. In this paper we present the completely novel concept of using the first-order COSMO-RS contact probabilities for the construction of local surface correlation functions. These are fed as an entropic correction for the pair interactions into a second COSMO-RS self-consistency loop, which yields new contact probabilities, enthalpies, free energies and activity coefficients recovering much of the originally lost neighbor effects. By a novel analytic correction for concentration dependent interactions, the resulting activity coefficients remain exactly Gibbs-Duhem consistent. The theory is demonstrated on the example of a lattice Monte Carlo fluid of dimerizing pseudomolecules. In this showcase the strong deviations of the lattice Monte Carlo fluid from quasi-chemical theory are almost perfectly reproduced by COSMO-RSC. PMID:26963690

  14. Immunocytochemical localization of short-chain family reductases involved in menthol biosynthesis in peppermint.

    PubMed

    Turner, Glenn W; Davis, Edward M; Croteau, Rodney B

    2012-06-01

    Biosynthesis of the p-menthane monoterpenes in peppermint occurs in the secretory cells of the peltate glandular trichomes and results in the accumulation of primarily menthone and menthol. cDNAs and recombinant enzymes are well characterized for eight of the nine enzymatic steps leading from the 5-carbon precursors to menthol, and subcellular localization of several key enzymes suggests a complex network of substrate and product movement is required during oil biosynthesis. In addition, studies concerning the regulation of oil biosynthesis have demonstrated a temporal partition of the pathway into an early, biosynthetic program that results in the accumulation of menthone and a later, oil maturation program that leads to menthone reduction and concomitant menthol accumulation. The menthone reductase responsible for the ultimate pathway reduction step, menthone-menthol reductase (MMR), has been characterized and found to share significant sequence similarity with its counterpart reductase, a menthone-neomenthol reductase, which catalyzes a minor enzymatic reaction associated with oil maturation. Further, the menthone reductases share significant sequence similarity with the temporally separate and mechanistically different isopiperitenone reductase (IPR). Here we present immunocytochemical localizations for these reductases using a polyclonal antibody raised against menthone-menthol reductase. The polyclonal antibody used for this study showed little specificity between these three reductases, but by using it for immunostaining of tissues of different ages we were able to provisionally separate staining of an early biosynthetic enzyme, IPR, found in young, immature leaves from that of the oil maturation enzyme, MMR, found in older, mature leaves. Both reductases were localized to the cytoplasm and nucleoplasm of the secretory cells of peltate glandular trichomes, and were absent from all other cell types examined. PMID:22170164

  15. 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.

  16. 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.

  17. 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.

  18. Multiple-order resonant Raman scattering of the localized molecular rose center in BaF 2

    NASA Astrophysics Data System (ADS)

    Deyhimi, Farzad; Bill, Hans

    1983-11-01

    The rose center in BaF 2 is investigated by resonant Raman scattering. The spectra obtained at liquid-helium temperature show multiple order and combination bands of the internal local modes (up to the sixth order), and associated side bands of the lattice. The temperature dependence of the linewidth of the local-mode transitions has been investigated and is explained as being due to anharmonic coupling to the lattice.

  19. 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. PMID:26502433

  20. Explicitly correlated local second-order perturbation theory with a frozen geminal correlation factor.

    PubMed

    Manby, Frederick R; Werner, Hans-Joachim; Adler, Thomas B; May, Andrew J

    2006-03-01

    The recently introduced MP2-R122*A(loc) and LMP2-R122*A(loc) methods are modified to use a short-range correlation factor expanded as a fixed linear combination of Gaussian geminals. Density fitting is used to reduce the effort for integral evaluation, and local approximations are introduced to improve the scaling of the computational resources with molecular size. The MP2-F122*A(loc) correlation energies converge very rapidly with respect to the atomic orbital basis set size. Already with the aug-cc-pVTZ basis the correlation energies computed for a set of 21 small molecules are found to be within 0.5% of the MP2 basis set limit. Furthermore the short-range correlation factor leads to an improved convergence of the resolution of the identity, and eliminates problems with long-range errors in density fitting caused by the linear r12 factor. The DF-LMP2-F122*A(loc) method is applied to compute second-order correlation energies for molecules with up to 49 atoms and more than 1600 basis functions. PMID:16526841

  1. Evidence of local structural order and spin-lattice coupling in the frustrated pyrochlore Y2Ru2O7

    NASA Astrophysics Data System (ADS)

    Castellano, C.; Berti, G.; Sanna, S.; Ruiz-Bustos, R.; van Duijn, J.; Brambilla, A.; Muñoz-Noval, Á.; Carretta, P.; Duò, L.; Demartin, F.

    2015-06-01

    We present an extended x-ray absorption fine structure study of the pyrochlore Y2Ru2O7 (8-298 K). We find evidence, on a local scale, of a significant magnetoelastic coupling at the Néel temperature TN˜77 K pointed out by a huge Debye-Waller σ2 factor deviation from a correlated temperature dependent Debye-like local order behavior plus a temperature independent static contribution. Moreover, we notice the occurrence of a potential local order-disorder structural phase transition at T*=150 K. This anomalous behavior is consistent with the pyrochlore's predisposition towards structural disorder and with a strong spin-phonon correlation. Remarkably the low-temperature order competes with the tendency of magnetic frustration to induce a less symmetric local structure.

  2. 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

    2016-06-01

    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. PMID:27276375

  3. 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. PMID:27000631

  4. Antagonism influences assembly of a Bacillus guild in a local community and is depicted as a food-chain network

    PubMed Central

    Pérez-Gutiérrez, Rocío-Anaís; López-Ramírez, Varinia; Islas, África; Alcaraz, Luis David; Hernández-González, Ismael; Olivera, Beatriz Carely Luna; Santillán, Moisés; Eguiarte, Luis E; Souza, Valeria; Travisano, Michael; Olmedo-Alvarez, Gabriela

    2013-01-01

    Understanding the principles that govern community assemblages is a central goal of ecology. There is limited experimental evidence in natural settings showing that microbial assembly in communities are influenced by antagonistic interactions. We, therefore, analyzed antagonism among bacterial isolates from a taxonomically related bacterial guild obtained from five sites in sediments from a fresh water system. We hypothesized that if antagonistic interactions acted as a shaping force of the community assembly, then the frequency of resistance to antagonism among bacterial isolates originating from a given site would be higher than the resistance to conspecifics originating from a different assemblage. Antagonism assays were conducted between 78 thermoresistant isolates, of which 72 were Bacillus spp. Sensitive, resistant and antagonistic isolates co-occurred at each site, but the within-site frequency of resistance observed was higher than that observed when assessed across-sites. We found that antagonism results from bacteriocin-like substances aimed at the exclusion of conspecifics. More than 6000 interactions were scored and described by a directed network with hierarchical structure that exhibited properties that resembled a food chain, where the different Bacillus taxonomic groups occupied specific positions. For some tested interacting pairs, the unidirectional interaction could be explained by competition that inhibited growth or completely excluded one of the pair members. This is the first report on the prevalence and specificity of Bacillus interactions in a natural setting and provides evidence for the influence of bacterial antagonist interactions in the assemblage of a taxonomically related guild in local communities. PMID:23096405

  5. 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.

  6. 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

  7. 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. PMID:24715818

  8. Localization of the human kinesin light chain gene (KNS2) to chromosome 14q32.3 by fluorescence in situ hybridization

    SciTech Connect

    Goedert, M.; Marsh, S.; Carter, N.

    1996-02-15

    This article reports on the localization of human kinesin light chain gene (KNS2) to human chromosome 14q32.3 using fluorescence in situ hybridization. Further studies will need to be conducted to see whether mutations in the KNS2 gene are associated with hereditary diseases. 10 refs., 1 fig.

  9. Haemoglobin binding with haptoglobin. Localization of the haptoglobin-binding sites on the beta-chain of human haemoglobin by synthetic overlapping peptides encompassing the entire chain.

    PubMed

    Yoshioka, N; Atassi, M Z

    1986-03-01

    A synthetic approach was employed to identify the haptoglobin-binding sites on the beta-chain of human haemoglobin. This approach consists of the synthesis of a series of consecutive overlapping peptides that, together, systematically represent the entire protein chain. Fourteen synthetic peptides (beta 1-15, beta 11-25 etc.) were examined for their ability to bind human haptoglobin by quantitative solid-phase radiometric titrations of 125I-labelled haptoglobin. Of these 14 peptides only peptides beta 11-25 and beta 131-146 bound haptoglobin significantly; peptide beta 21-35 exhibited a small binding activity as a consequence of the overlap with peptide beta 11-25. On this basis and by examination of the three-dimensional structure of haemoglobin, it was concluded that the beta-chain of haemoglobin has two binding sites for haptoglobin that reside in, but do not necessarily encompass all of, the regions beta 11-25 and beta 131-146. PMID:3718478

  10. Vortex chains due to nonpairwise interactions and field-induced phase transitions between states with different broken symmetry in superconductors with competing order parameters

    NASA Astrophysics Data System (ADS)

    Garaud, Julien; Babaev, Egor

    2015-01-01

    We study superconductors with two order components and phase separation driven by intercomponent density-density interaction, focusing on the phase where only one condensate has nonzero ground-state density and a competing order parameter exists only in vortex cores. We demonstrate there that multibody intervortex interactions can be strongly nonpairwise, leading to some unusual vortex patterns in an external field, such as vortex pairs and vortex chains. We demonstrate that in an external magnetic field such a system undergoes a field-driven phase transition from (broken) U (1 ) to (broken) U (1 )×U (1 ) symmetries when a subdominant order parameter in the vortex cores acquires global coherence. Observation of these characteristic ordering patterns in surface probes may signal the presence of a subdominant condensate in the vortex core.

  11. Fourth Order Exponential Time Differencing Method with Local Discontinuous Galerkin Approximation for Coupled Nonlinear Schrödinger Equations

    DOE PAGESBeta

    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.

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

    NASA Astrophysics Data System (ADS)

    Finzel, Kati

    2016-01-01

    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.

  13. Effect of a bovine lung surfactant protein isolate (SP-B/C) on egg phosphatidylglycerol acyl chain order in a lipid mixture with dipalmitoylphosphatidylcholine and palmitic acid.

    PubMed

    Krill, S L; Gupta, S L

    1994-04-01

    Dynamic surface tension measurements of films of a d62 1,2-dipalmitoyl-sn-glycero-3-phosphatidylcholine:L-alpha-phosphatidyl-DL - glycerol:d31 palmitic acid (d62-DPPC:EggPG:d31-PA) lipid matrix in the presence of a bovine pulmonary surfactant protein isolate (SP-B/C) demonstrate the improved surface activity over that of the lipids alone. Thus, significant interaction of the proteins with the lipid matrix is demonstrated. The effect of SP-B/C on the acyl chain order of the negatively charged EggPG within a d62-DPPC:EggPG:d31-PA lipid matrix in D2O saline was investigated in thermal perturbation Fourier transform IR spectroscopic studies. The EggPG thermotropic phase behavior was determined independently of the other lipid components with perdeuterated lipids and D2O. The data demonstrate the high degree of EggPG acyl chain disorder in the absence of the protein isolate. A broad transition occurs between 30 and 40 degrees C. The addition of the protein isolate did not alter the acyl chain order at 0.281 and 1.46 mg/mL of protein. However, alterations in the lipid carbonyl vibrational mode were observed. PMID:8046609

  14. Localization of type IV collagen a 1 to a 6 chains in basement membrane during mouse molar germ development.

    PubMed

    Nagai, N; Nakano, K; Sado, Y; Naito, I; Gunduz, M; Tsujigiwa, H; Nagatsuka, H; Ninomiya, Y; Siar, C H

    2001-10-01

    The dental basement membrane (BM) putatively mediates epithelial-mesenchymal interactions during tooth morphogenesis and cytodifferentiation. Type IV collagen alpha chains, a major network-forming protein of the dental BM, was studied and results disclosed distinct expression patterns at different stages of mouse molar germ development. At the dental placode and bud stage, the BM of the oral epithelium expressed alpha 1, alpha 2, alpha 5 and alpha 6 chains while the gubernaculum dentis, in addition to the above four chains, also expressed a 4 chain. An asymmetrical expression for alpha 4, alpha 5 and alpha 6 chains was observed at the bud stage. At the early bell stage, the BM associated with the inner enamel epithelium (IEE) of molar germ expressed alpha 1, alpha 2 and alpha 4 chains while the BM of the outer enamel epithelium (OEE) expressed only alpha 1 and a 2 chains. With the onset of dentinogenesis, the collagen a chain profile of the IEE BM gradually disappeared. Howeverfrom the early to late bell stage, the gubernaculum dentis consistently expressed alpha 1, alpha 2, alpha 5 and a 6 chains resembling fetal oral mucosa. These findings suggest that stage- and position-specific distribution of type IV collagen alpha subunits occur during molar germ development and that these changes are essential for molar morphogenesis and cytodifferentiation. PMID:11732842

  15. Local well-posedness for the fifth-order KdV equations on T

    NASA Astrophysics Data System (ADS)

    Kwak, Chulkwang

    2016-05-01

    This paper is a continuation of the paper Low regularity Cauchy problem for the fifth-order modified KdV equations on T[7]. In this paper, we consider the fifth-order equation in the Korteweg-de Vries (KdV) hierarchy as following:

  16. Local explicitly correlated second-order perturbation theory for the accurate treatment of large molecules.

    PubMed

    Adler, Thomas B; Werner, Hans-Joachim; Manby, Frederick R

    2009-02-01

    A local explicitly correlated LMP2-F12 method is described that can be applied to large molecules. The steep scaling of computer time with molecular size is reduced by the use of local approximations, the scaling with respect to the basis set size per atom is improved by density fitting, and the slow convergence of the correlation energy with orbital basis size is much accelerated by the introduction of terms into the wave function that explicitly depend on the interelectronic distance. The local approximations lead to almost linear scaling of the computational effort with molecular size without much affecting the accuracy. At the same time, the domain error of conventional LMP2 is removed in LMP2-F12. LMP2-F12 calculations on molecules of chemical interest involving up to 80 atoms, 200 correlated electrons, and 2600 contracted Gaussian-type orbitals, as well as several reactions of large biochemical molecules are reported. PMID:19206957

  17. A localized basis that allows fast and accurate second order Moller-Plesset calculations

    SciTech Connect

    Subotnik, Joseph E.; Head-Gordon, Martin

    2004-10-27

    We present a method for computing a basis of localized orthonormal orbitals (both occupied and virtual), in whose representation the Fock matrix is extremely diagonal-dominant. The existence of these orbitals is shown empirically to be sufficient for achieving highly accurate MP@ energies, calculated according to Kapuy's method. This method (which we abbreviate KMP2), which involves a different partitioning of the n-electron Hamiltonian, scales at most quadratically with potential for linearity in the number of electrons. As such, we believe the KMP2 algorithm presented here could be the basis of a viable approach to local correlation calculations.

  18. 34 CFR 222.64 - What other requirements must a local educational agency meet in order to be eligible for...

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... meet in order to be eligible for financial assistance under section 8003(f)(2)(B)? 222.64 Section 222.64 Education Regulations of the Offices of the Department of Education OFFICE OF ELEMENTARY AND... Local Educational Agencies Under Section 8003(f) of the Act § 222.64 What other requirements must...

  19. Pulmonary lung surfactant synthetic peptide concentration-dependent modulation of DPPC and POPG acyl chain order in a DPPC:POPG:palmitic acid lipid mixture.

    PubMed

    Krill, S L; Gupta, S L; Smith, T

    1994-05-01

    Lung surfactant-associated protein interaction with lipid matrices and the effects on lipid thermotropic phase behavior are areas of active research. Many studies limit the lipids to a single or two-component system. The current investigation utilizes a three-lipid component matrix (DPPC:POPG:palmitic acid) to investigate the impact of a synthetic surfactant protein B fragment (SP-B 53-78 DiACM) on the dynamic surface activity of the lipid admixture as measured by a Wilhelmy surface balance. Also, the modulation of the individual lipid acyl chain order by the peptide within the lipid matrix is studied through the use of thermal perturbation FTIR spectroscopy. The data clearly demonstrate a concentration-dependent effect of the peptide on the surface activity with an improvement in the dynamic surface tension diagram characteristics (decreased surface tension and increased collapse plateau) especially at low, 0.36 M%, peptide concentrations. These effects are diminished upon further addition of the peptide. FTIR spectral data demonstrate that the peptide addition results in a significant increase in the acyl chain order of the DPPC and POPG components as measured by the position of the methylene stretching vibrational bands. DPPC is most sensitive to the peptide presence, while the palmitic acid is least affected. The transition temperatures of the individual lipids are also increased with the addition of the peptide. The presence of POPG in the matrix achieves the surface activity similarly seen with natural lung surfactant relative to a DPPC/palmitic acid lipid matrix alone. Its presence increases the sensitivity of the DPPC acyl chains to the presence of the peptide. These effects on the chain order are most probably related to the increased acyl chain fluidity which POPG imparts to the lipid matrix because of the presence of the cis double bond. The phosphatidylglycerol headgroup also adds a negative charge to the lipid matrix which enhances the peptide

  20. The optimal retailer's ordering policies with trade credit financing and limited storage capacity in the supply chain system

    NASA Astrophysics Data System (ADS)

    Yen, Ghi-Feng; Chung, Kun-Jen; Chen, Tzung-Ching

    2012-11-01

    The traditional economic order quantity model assumes that the retailer's storage capacity is unlimited. However, as we all know, the capacity of any warehouse is limited. In practice, there usually exist various factors that induce the decision-maker of the inventory system to order more items than can be held in his/her own warehouse. Therefore, for the decision-maker, it is very practical to determine whether or not to rent other warehouses. In this article, we try to incorporate two levels of trade credit and two separate warehouses (own warehouse and rented warehouse) to establish a new inventory model to help the decision-maker to make the decision. Four theorems are provided to determine the optimal cycle time to generalise some existing articles. Finally, the sensitivity analysis is executed to investigate the effects of the various parameters on ordering policies and annual costs of the inventory system.

  1. Effects of surface reflectance on local second order shape estimation in dynamic scenes.

    PubMed

    Dövencioğlu, Dicle N; Wijntjes, Maarten W A; Ben-Shahar, Ohad; Doerschner, Katja

    2015-10-01

    In dynamic scenes, relative motion between the object, the observer, and/or the environment projects as dynamic visual information onto the retina (optic flow) that facilitates 3D shape perception. When the object is diffusely reflective, e.g. a matte painted surface, this optic flow is directly linked to object shape, a property found at the foundations of most traditional shape-from-motion (SfM) schemes. When the object is specular, the corresponding specular flow is related to shape curvature, a regime change that challenges the visual system to determine concurrently both the shape and the distortions of the (sometimes unknown) environment reflected from its surface. While human observers are able to judge the global 3D shape of most specular objects, shape-from-specular-flow (SFSF) is not veridical. In fact, recent studies have also shown systematic biases in the perceived motion of such objects. Here we focus on the perception of local shape from specular flow and compare it to that of matte-textured rotating objects. Observers judged local surface shape by adjusting a rotation and scale invariant shape index probe. Compared to shape judgments of static objects we find that object motion decreases intra-observer variability in local shape estimation. Moreover, object motion introduces systematic changes in perceived shape between matte-textured and specular conditions. Taken together, this study provides a new insight toward the contribution of motion and surface material to local shape perception. PMID:25645965

  2. Calculation of Projected Bond-Orientational Order Parameters to Quantify Local Symmetries from Transmission Diffraction Data.

    PubMed

    Liu, A C Y; Tabor, R F; Bourgeois, L; de Jonge, M D; Mudie, S T; Petersen, T C

    2016-05-20

    The bond-orientational order parameters introduced by Steinhardt et al. [Phys. Rev. B 28, 784 (1983)] have been an invaluable measurement tool for assessing short-range order in disordered, close-packed assemblies of particles in which the particle positions are known. In many glassy systems the measurement of particle position is not possible or limited (field of view, thickness, resolution) and the bond-orientational order parameters cannot be measured, or adequately sampled. Here we calculate a set of rotationally averaged, projected bond-orientational order parameters that reflect the symmetries of close-packed particle clusters when projected onto a plane. We show by simulation that these parameters are unique fingerprints that can be directly compared to angular correlations in limited-volume, transmission geometry, diffraction patterns from close-packed glassy assemblies. PMID:27258876

  3. Calculation of Projected Bond-Orientational Order Parameters to Quantify Local Symmetries from Transmission Diffraction Data

    NASA Astrophysics Data System (ADS)

    Liu, A. C. Y.; Tabor, R. F.; Bourgeois, L.; de Jonge, M. D.; Mudie, S. T.; Petersen, T. C.

    2016-05-01

    The bond-orientational order parameters introduced by Steinhardt et al. [Phys. Rev. B 28, 784 (1983)] have been an invaluable measurement tool for assessing short-range order in disordered, close-packed assemblies of particles in which the particle positions are known. In many glassy systems the measurement of particle position is not possible or limited (field of view, thickness, resolution) and the bond-orientational order parameters cannot be measured, or adequately sampled. Here we calculate a set of rotationally averaged, projected bond-orientational order parameters that reflect the symmetries of close-packed particle clusters when projected onto a plane. We show by simulation that these parameters are unique fingerprints that can be directly compared to angular correlations in limited-volume, transmission geometry, diffraction patterns from close-packed glassy assemblies.

  4. The local orientational orders and structures of liquid and amorphous metals Au and Ni during rapid solidification

    NASA Astrophysics Data System (ADS)

    Luhong, Wang; Haozhe, Liu; Kuiying, Chen; Zhuangqi, Hu

    1997-02-01

    Based on the empirical embedded-atom method, the molecular dynamics studies of the local orientational orders and structures of liquid and amorphous solid of FCC-type metals Au and Ni are performed. During the rapid solidification, the amorphous structures can be obtained and their amorphous transition temperatures are determined. The icosahedral ordering and the short-range ordering are enhanced, and FCC-type as well as HCP-type ordering changes slightly during the quench of Au and Ni. In the mean time, the BCC-type ordering of Au is Ni enhanced, but that of Ni is weakened. The results of the simulation also indicate that the diffusion coefficients in Au and Ni decrease rapidly with decreasing temperature above their glass transition temperatures.

  5. 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.

  6. 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. PMID:17766237

  7. Non-local Coulomb correlations in metals close to a charge order insulator transition

    NASA Astrophysics Data System (ADS)

    Merino, Jaime

    2008-03-01

    Recent extensions of dynamical mean-field theory (DMFT) to clusters either in its real space (CDMFT) or momentum space versions (DCA) have become important tools for the description of electronic properties of low dimensional strongly correlated systems. In contrast to single site DMFT, short range correlation effects on electronic properties of systems close to the Mott transition can be analyzed. We have investigated the charge ordering transition induced by the nearest-neighbor Coulomb repulsion V in the 1/4-filled extended Hubbard model using CDMFT. We find a transition to a strongly renormalized charge ordered Fermi liquid at VCO and a metal-to- insulator transition at VMI>VCO. Short range antiferromagnetism occurs concomitantly with the CO transition. Approaching the charge ordered insulator, V

  8. High-Order Tunable Filters Based on a Chain of Coupled Crystalline Whispering Gallery-Mode Resonators

    NASA Technical Reports Server (NTRS)

    Savchenkov, Anatoliy A.; Ilchenko, Vladimir S.; Matsko, Andrey B.; Maleki, Lute

    2005-01-01

    We demonstrate experimentally a tunable third-order optical filter fabricated from the three voltage-controlled lithium niobate whispering gallery-mode resonators. The filter operates at 1550 nm with 30-MHz bandwidth and can be electrooptically tuned by 12 GHz in the linear regime with approximately 80-MHz/V tuning rate. With this filter, we have demonstrated 6-dB fiber-to-fiber insertion loss and 30-ns tuning speed, limited by the resonator buildup time.

  9. 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.

  10. 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

  11. Localized moments and the stability of antiferromagnetic order in Yb3Pt4

    NASA Astrophysics Data System (ADS)

    Wu, L. S.; Janssen, Y.; Bennett, M. C.; Aronson, M. C.

    2012-08-01

    We present here the results of electrical resistivity ρ, magnetization M, ac susceptibility χac', and specific heat CM measurements that have been carried out on single crystals of Yb3Pt4 over a wide range of fields and temperatures. The 2.4-K Néel temperature that is found in zero field collapses under field to a first-order transition TN=0 at BCEP=1.85 T. In the absence of antiferromagnetic order, the specific heat CM(T,B), the magnetization M(T,B), and even the resistivity ρ(T,B) all display B/T scaling, indicating that they are dominated by strong paramagnetic fluctuations, where the only characteristic energy scale results from the Zeeman splitting of an energetically isolated, Yb doublet ground state. This paramagnetic scattering disappears with the onset of antiferromagnetic order, revealing Fermi liquid behavior Δρ=AT2 that persists up to the antiferromagnetic phase line TN(B), but not beyond. The first-order character of TN=0 and the ubiquity of the paramagnetic fluctuations imply that non-Fermi-liquid behaviors are absent in Yb3Pt4. In contrast to heavy fermions such as YbRh2Si2, Yb3Pt4 represents an extremely simple regime of f-electron behavior where the Yb moments and conduction electrons are almost decoupled, and where Kondo physics plays little role.

  12. 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.

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

    NASA Astrophysics Data System (ADS)

    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 1-7nm 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 2nm 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

  14. Shape-memory effect in amorphous potato starch: The influence of local orders and paracrystallinity.

    PubMed

    Chevigny, Chloé; Foucat, Loïc; Rolland-Sabaté, Agnès; Buléon, Alain; Lourdin, Denis

    2016-08-01

    In this paper, a detailed characterization of the mechanisms at the origin of the shape-memory effect in amorphous potato starch is presented. Using different treatments (annealing) and preparation methods (hot casting and extrusion), the local structures responsible for the shape-memory were disrupted, as evidenced in the first part of the article detailing the macroscopic properties: mechanical, calorimetric and shape-memory. In the second part the macromolecular scale is investigated using X-rays diffraction and CP-MAS NMR, and thus allows making the link between the structural differences and the macroscopic properties. Finally we discuss the origin of shape-memory in amorphous starch. PMID:27112891

  15. 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.

  16. Effect of increase in orientational order of lipid chains and head group spacing on non steroidal anti-inflammatory drug induced membrane fusion.

    PubMed

    Roy, Sutapa Mondal; Bansode, Amol S; Sarkar, Munna

    2010-12-21

    Membrane fusion is a key event in many biological processes. The fusion process, both in vivo and in vitro, is induced by different agents which include mainly proteins and peptides. For protein- and peptide-mediated membrane fusion, conformational reorganization serves as a driving force. Small drug molecules do not share this advantage; hence, drug induced membrane fusion occurring in absence of any other fusogenic agent and at physiologically relevant concentration of the drugs is a very rare event. To date, only three drugs, namely, meloxicam (Mx), piroxicam (Px), and tenoxicam (Tx), belonging to the oxicam group of non steroidal anti-inflammatory drugs (NSAIDs), have been shown by us to induce fusion at very low drug to lipid ratio without the aid of any other fusogenic agent. In our continued effort to understand the interplay of different physical and chemical parameters of both the participating drugs and the membrane on the mechanism of this drug induced membrane fusion, we present here the effect of increase in orientational order of the lipid chains and increase in head group spacing. This is achieved by studying the effect of low concentration cholesterol (<10 mol %) at temperatures above the chain-melting transition. Low concentration cholesterol (<10 mol %), above the gel to fluid transition temperature, is mainly known to increase orientational order of the lipid chains and increase head group spacing. To isolate the effect of these parameters, small unilameller vesicles (SUVs) formed by dimyristoylphosphatidylcholine (DMPC) with an average diameter of 50-60 nm were used as simple model membranes. Fluorescence assays were used to probe the time dependence of lipid mixing, content mixing, and leakage and also used to determine the partitioning of the drugs in the membrane bilayer. Differential scanning calorimetry (DSC) was used to study the effect of drugs in the presence of cholesterol on the chain-melting temperature which reflects the fluidization

  17. 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.

  18. Anomalous effect of uncouplers on respiratory chain-linked transhydrogenation in Escherichia coli membranes: evidence for a localized proton pathway?

    PubMed

    Chang, D Y; Hou, C; Bragg, P D

    1992-03-01

    Energization of the pyridine nucleotide transhydrogenase in everted membrane vesicles from Escherichia coli JM83 was compared with the process in vesicles of the same strain transformed with the plasmid pDC21 overexpressing this enzyme. Proton translocation was assayed by the quenching of the fluorescence of the probe quinacrine. Agents able to discharge transmembrane proton gradients such as nigericin and the uncouplers 3,3',4',5-tetrachlorosalicylanilide and carbonyl cyanide m-chlorophenylhydrazone inhibited ATP-dependent transhydrogenation of NADP by NADH and discharged transmembrane proton gradients generated by transhydrogenation of AcNAD by NADPH, by oxidation of NADH, and by hydrolysis of ATP. This was observed in everted membrane vesicles of both strains JM83 and JM83pDC21. These strains differed significantly in the response of the NADH oxidation-dependent transhydrogenase. This reaction was inhibited by nigericin and uncouplers in membrane vesicles of JM83 but there was little inhibition or the reaction was stimulated in JM83pDC21, in spite of the discharge of the NADH oxidation-generated proton gradient measured by quinacrine fluorescence in the latter strain. It is proposed that the transhydrogenase is energized by direct or local (nonbulk phase) proton translocation in membranes of this strain. Uncouplers might facilitate these routes but would not discharge them. The generality of these observations was shown using other strains. NADH oxidase activity was severalfold lower in membrane vesicles of JM83pDC21 compared with JM83. The levels of ubiquinone and cytochromes, and the activities of NADH dehydrogenases I and II, and of cytochrome oxidase, were similar in the two strains. It is concluded that the NADH oxidase activity of JM83pDC21 is low because of the reduced rate of collision between electron-transferring complexes of the respiratory chain due to the large amount of transhydrogenase protein in the membranes of this strain. The large amount of

  19. Quantum fidelity, string order parameter, and topological quantum phase transition in a spin-1/2 dimerized and frustrated Heisenberg chain

    NASA Astrophysics Data System (ADS)

    Liu, Jin Hua; Wang, Hai Tao

    2015-10-01

    Topological quantum phase transitions are numerically investigated in a spin-1/2 dimerized and frustrated Heisenberg chain by using infinite matrix product state representation with the infinite time evolving block decimation method. Quantum fidelity approach is employed to detect the degenerate ground states and quantum phase transitions. By calculating the long-range string order parameters, we find two topological Haldane phases characterized by two long-range string orders. Also, continuous and discontinuous behaviors of von Neumann entropy show that phase transitions between two topological Haldane phases are topologically continuous and discontinuous quantum phase transitions. For the topologically continuous phase transition, the central charge at the critical point is obtained as c = 1, which means that the topologically continuous quantum phase transition belongs to the Gaussian universality class.

  20. Free amino and imino-bridged centres attached to organic chains bonded to structurally ordered silica for dye removal from aqueous solution.

    PubMed

    Rehman, Fozia; Volpe, Pedro L O; Airoldi, Claudio

    2014-01-15

    Ordered mesoporous SBA-15 type silica was synthesized by sol gel polymerization and reacted with 3-aminopropyltriethoxysilane (AP) or triethylenetetramine (TE), to attach pendant chains or bridging molecules, with basic centres. The materials were characterized by elemental analysis, infrared spectroscopy, and nuclear magnetic resonance in the solid state, X-ray diffractometry, scanning and transmission electron microscopy. The nitrogen sorption/desorption data for SBA-15 and the organofunctionalized SBA-15AP and SBA-15TE silicas resulted in IV type isotherms with hysteresis loops of the H1 type, surface areas of 800; 213 and 457 m(2) g(-1) and average pore diameters of 8.0; 3.2 and 6.8 nm, respectively. The ordered structural features of the mesoporous silica remained preserved after post-functionalization with pendant and bridged organic chains. Sorption data for organofunctionalized silicas gave highly selective sorption capacities for anionic water soluble Reactive Blue dye, with 0.064 and 0.072 mmol g(-1). Negligible sorption was observed with the unmodified mesoporous silica. The results suggest that organofunctionalized silica can be a simple, efficient, inexpensive and suitable method for the effective and selective removal of anionic organic dye pollutants from aqueous solutions. PMID:24374243

  1. Localization of human cortical areas activated on perception of ordered and chaotic images.

    PubMed

    Fokin, V A; Shelepin, Yu E; Kharauzov, A K; Trufanov, G E; Sevost'yanov, A V; Pronin, S V; Koskin, S A

    2008-09-01

    The aims of this study were to identify the locations of areas in the human cortex responsible for describing fragmented test images of different degrees of ordering and to identify the areas taking decisions regarding stimuli of this type. The locations of higher visual functions were determined by functional magnetic resonance imaging (fMRI) using a scanner fitted with a superconducting magnet and a field strength of 1.5 T. The blood oxygen level-dependent (BOLD) method was based on measurements of the level of hemoglobin oxygenation in the blood supplied to the brain. This level was taken to be proportional to the extent of neuron activation in the corresponding part of the gray matter. Stimuli were matrixes consisting of Gabor elements of different orientations. The measure of matrix ordering was the ratio of the number of Gabor elements with identical orientations to the total number of elements in the image. Brain neurons were activated by simultaneous changes in the orientations of all the elements, leading to substitution of one matrix by another. Substitution of the orientation was perceived by observers as rotation of the elements in the matrix. Stimulation by matrixes with a high level of ordering was found to activate the occipital areas of the cortex, V1 and V2 (BA17-BA18), while presentation of matrixes with random element orientations also activated the parietal-temporal cortex, V3, V4, V5 (BA19), and the parietal area (BA7). Brain zones responsible for taking decisions regarding the level of order or chaos in the organization of the stimuli are located in different but close areas of the prefrontal and frontal cortex of the brain, including BA6, BA9, and BA10. The results are assessed in terms of concepts of the roles and interactions of different areas of the human brain during recognition of fragmented images of different degrees of complexity. PMID:18720013

  2. Competition between local disordering and global ordering fields in nematic liquid crystals

    PubMed Central

    Ambrožič, Milan; Kralj, Samo

    2010-01-01

    Summary We study the influence of external electric or magnetic field B on orientational ordering of nematic liquid crystals or of other rod-like objects (e.g. nanotubes immersed in a liquid) in the presence of random anisotropy field type of disorder. The Lebwohl–Lasher lattice type of semi-microscopic approach is used at zero temperature. Therefore, results are valid well below the transition into the isotropic phase. We calculate the correlation function of systems as a function of B, concentration p of impurities imposing random anisotropy field disorder, the disorder strength W and system dimensionality (2D and 3D systems). In order to probe memory effects we calculate correlation length ξ for random and homogeneous initial configurations. We determine the crossover fields B c(p) separating roughly the ordered and disordered regime. Memory effects are apparent only in the latter case, i.e. for B < B c. PACS numbers: 47.51.+a, 47.54.-r, 07.05.Tp, 61.30.-v PMID:20502609

  3. Decoupled phase of frustrated spin-(1)/(2) antiferromagnetic chains with and without long-range order in the ground state

    NASA Astrophysics Data System (ADS)

    Kumar, Manoranjan; Soos, Z. G.

    2013-10-01

    The quantum phases of one-dimensional spin s=1/2 chains are discussed for models with two parameters, frustrating exchange g=J2>0 between second neighbors and normalized nonfrustrating power-law exchange with exponent α and distance dependence r-α. The ground state (GS) at g=0 has a long-range order (LRO) for α<2 and long-range spin fluctuations for α>2. The models conserve total spin S=SA+SB, have singlet GS for any g, α≥0 and decouple at 1/g=0 to linear Heisenberg antiferromagnets on sublattices A and B of odd- and even-numbered sites. Exact diagonalization of finite chains gives the sublattice spin , the magnetic gap Em to the lowest triplet state, and the excitation Eσ to the lowest singlet with opposite inversion symmetry to the GS. An analytical model that conserves sublattice spin has a first-order quantum transition at gc=1/4ln2 from a GS with perfect LRO to a decoupled phase with SA=SB=0 for g≥4/π2 and no correlation between spins in different sublattices. The model with α=1 has a first-order transition to a decoupled phase that closely resembles the analytical model. The bond order wave (BOW) phase and continuous quantum phase transitions of finite models with α≥2 are discussed in terms of GS degeneracy where Eσ(g)=0, excited state degeneracy where Eσ(g)=Em(g), and . The decoupled phase at large frustration has nondegenerate GS for any exponent α and excited states related to sublattice excitations.

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

    DOE PAGESBeta

    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 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

  5. 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. PMID:26731631

  6. MODERN RESONANT X-RAY STUDIES OF ALLOYS: Local Order and Displacements1

    NASA Astrophysics Data System (ADS)

    Ice, G. E.; Sparks, C. J.

    1999-08-01

    The recent availability of intense synchrotron sources with selectable X-ray energies permits high-precision measurements of chemically specific atomic-pair correlations in solid-solution alloys. Short-range chemical order can be accurately measured to identify one atom in a 100 for 10 or more shells, even in alloys with elements nearby in the periodic table, and chemically specific static displacements can be measured with 0.0001 nm resolution. This new information tests theoretical models of alloy phase stability and structure and gives new insights into the physical properties of alloys.

  7. 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

  8. The effect of local texture on crack propagation in Fe-Al ordered alloy

    SciTech Connect

    Fionova, L.; Juarez-Islas, J.A.; Perez, R.; Albarran, J.L.; Flores, O.; Martinez, L. . Lab. de Cuernavaca); Titovets, Yu. . Dept. of Metal Physics)

    1994-12-15

    The ordered Fe-Al alloys have received considerable attention during the last few years, due to their possible high temperature structural use. B2 iron aluminide is attractive also from a density consideration and might be a promising matrix material for fiber reinforce composite systems. However, poor ductility prevents potential applications of this material. Iron aluminides exhibit preferentially intergranular fracture at room temperature which indicates the importance of grain boundary (GB) properties for mechanical behavior of these polycrystals. It is well known that the type of GB strongly affects its cohesion energy, which leads to preferential crack propagation along high energy GBs, whereas, the low energy GBs are resistant to the fracture. The effect of GB parameters on fracture behavior was an impetus for the study of GB characteristics in the ordered alloys. In these works, an enhanced plasticity is associated with the higher portion of small angle and low-[Sigma] GBs in polycrystal. Obviously, these data evidence the possibility of GB design, which can be used in addition to the alloying to improve the plasticity of these materials. This paper aims to study the GB characteristics (misorientation parameters and spatial distribution of different type GBs) in Fe-Al alloy to elucidate the microstructural aspects of fracture behavior of B2 FeAl.

  9. 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. PMID:21106892

  10. Probing local and global ferroelectric phase stability and polarization switching in ordered macroporous PZT

    SciTech Connect

    Mclachlan, Martyn A.; McComb, D W; Ryan, Mary P.; Morozovska, Anna N; Eliseev, E. A.; Payzant, E Andrew; Jesse, Stephen; Seal, Katyayani; Kalinin, Sergei V

    2011-01-01

    We describe the characterization, ferroelectric phase stability and polarization switching in strain-free macroscopic assemblies of 50-100 nm wide PbZr0.3Ti0.7O3 (PZT) nanostructures (ferroelectric nanosponges). The structures present uniquely large areas and volumes of PZT where the microstructure is spatially modulated and the composition is homogeneous. Variable temperature powder X-ray diffraction (XRD) studies show that the global structure is tetragonal at room temperature and undergoes a reversible tetragonal to cubic phase transition on heating/cooling. Our studies indicate that this transition temperature is 30-50 C lower than unstructured PZT of the same composition. To characterize and confirm that the structures are ferroelectric we have utilized piezoresponse force spectroscopy and we demonstrate that the switching polarization can be spatially mapped within the structures. Corresponding polarization distributions have been calculated for the bulk and nanostructured materials using a two-parameter direct variational method based on Landau-Ginzburg-Devonshire equation. Our studies correlate global and local characterization of ferroelectric nanostructures revealing that in the nanosponges tetragonal and ferroelectric PZT is stabilized and open a pathway for effective studies of nanoscale ferroelectrics in large volumes.

  11. Dyskerin Localizes to the Mitotic Apparatus and Is Required for Orderly Mitosis in Human Cells

    PubMed Central

    Alawi, Faizan; Lin, Ping

    2013-01-01

    Dyskerin is a highly conserved, nucleolar RNA-binding protein with established roles in small nuclear ribonucleoprotein biogenesis, telomerase and telomere maintenance and precursor rRNA processing. Telomerase is functional during S phase and the bulk of rRNA maturation occurs during G1 and S phases; both processes are inactivated during mitosis. Yet, we show that during the course of cell cycle progression, human dyskerin expression peaks during G2/M in parallel with the upregulation of pro-mitotic factors. Dyskerin redistributed from the nucleolus in interphase cells to the perichromosomal region during prometaphase, metaphase and anaphase. With continued anaphase progression, dyskerin also localized to the cytoplasm within the mid-pole region. Loss of dyskerin function via siRNA-mediated depletion promoted G2/M accumulation and this was accompanied by an increased mitotic index and activation of the spindle assembly checkpoint. Live cell imaging further revealed an array of mitotic defects including delayed prometaphase progression, a significantly increased incidence of multi-polar spindles, and anaphase bridges culminating in micronucleus formation. Together, these findings suggest that dyskerin is a highly dynamic protein throughout the cell cycle and increases the repertoire of fundamental cellular processes that are disrupted by absence of its normal function. PMID:24303026

  12. 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. PMID:26565249

  13. Commensurate and incommensurate magnetic order in spin-1 chains stacked on the triangular lattice in Li2NiW2O8

    NASA Astrophysics Data System (ADS)

    Ranjith, K. M.; Nath, R.; Majumder, M.; Kasinathan, D.; Skoulatos, M.; Keller, L.; Skourski, Y.; Baenitz, M.; Tsirlin, A. A.

    2016-07-01

    We report the thermodynamic properties, magnetic ground state, and microscopic magnetic model of the spin-1 frustrated antiferromagnet Li2NiW2O8 , showing successive transitions at TN 1≃18 K and TN 2≃12.5 K in zero field. Nuclear magnetic resonance and neutron diffraction reveal collinear and commensurate magnetic order with the propagation vector k =(1/2 ,0 ,1/2 ) below TN 2. The ordered moment of 1.8 μB at 1.5 K is directed along [0.89 (9 ),-0.10 (5 ),-0.49 (6 )] and matches the magnetic easy axis of spin-1 Ni2 + ions, which is determined by the scissor-like distortion of the NiO6 octahedra. Incommensurate magnetic order, presumably of spin-density-wave type, is observed in the region between TN 2 and TN 1. Density-functional band-structure calculations put forward a three-dimensional spin lattice with spin-1 chains running along the [01 1 ¯] direction and stacked on a spatially anisotropic triangular lattice in the a b plane. We show that the collinear magnetic order in Li2NiW2O8 is incompatible with the triangular lattice geometry and thus driven by a pronounced easy-axis single-ion anisotropy of Ni2 +.

  14. 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.

  15. Local structure order in Pd78Cu6Si16 liquid

    PubMed Central

    Yue, G. Q.; Zhang, Y.; Sun, Y.; Shen, B.; Dong, F.; Wang, Z. Y.; Zhang, R. J.; Zheng, Y. X.; Kramer, M. J.; Wang, S. Y.; Wang, C. Z.; Ho, K. M.; Chen, L. Y.

    2015-01-01

    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 motif 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. PMID:25652079

  16. Quantification of Compactness and Local Order in the Ensemble of the Intrinsically Disordered Protein FCP1.

    PubMed

    Gibbs, Eric B; Showalter, Scott A

    2016-09-01

    Intrinsically disordered protein regions (IDRs) partially or completely lack a cooperatively folded structure under native conditions, preventing their equilibrium state from being adequately described by a single structural model. As a direct consequence of their disorder, remarkably few experimental studies have quantified the ensembles IDRs adopt in solution. Here, we conduct unbiased computer simulations of the RAP74 interaction motif from the human phosphatase FCP1 in the unbound state, which provides an ensemble in quantitative agreement with both experimental NMR chemical shift information and small-angle X-ray scattering data. The partially α-helical short linear motif found in the C-terminus of FCP1 has been the subject of extensive biophysical characterization aimed at developing a molecular description for the mechanism of coupled folding and binding and establishing the functional relevance of partial order in the unbound state. The analysis presented here yields a remarkably consistent molecular picture enumerating the diversity of structures present in a "partially formed" helix. Specific interactions, including anticorrelations in backbone dihedral angle fluctuations as well as the transient formation of a helix-stabilizing salt bridge, stabilize the preformed structure in the unbound state. The general consequences of these findings for mechanistic analysis of protein-protein interactions are discussed. PMID:27551949

  17. Local structure order in Pd78Cu6Si16 liquid.

    PubMed

    Yue, G Q; Zhang, Y; Sun, Y; Shen, B; Dong, F; Wang, Z Y; Zhang, R J; Zheng, Y X; Kramer, M J; Wang, S Y; Wang, C Z; Ho, K M; Chen, L Y

    2015-01-01

    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 motif 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. PMID:25652079

  18. Local structure order in Pd78Cu6Si16 liquid

    DOE PAGESBeta

    Yue, G. Q.; Zhang, Y.; Sun, Y.; Shen, B.; Dong, F.; Wang, Z. Y.; Zhang, R. J.; Zheng, Y. X.; Kramer, M. J.; Wang, S. Y.; et al

    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

  19. 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

  20. Effect of the Local Atomic Ordering on the Stability of β-Spodumene.

    PubMed

    Moore, Radhika L; Haynes, Brian S; Montoya, Alejandro

    2016-07-01

    This study focuses on the relative energetic stability of β-spodumene configurations with different atomic ordering, evaluated using electronic structure methods based on static periodic density functional theory. We found that β-spodumene configurations with a framework containing exclusively Al-O-Si linkages are energetically the most stable, consistent with the aluminum avoidance principle. A correlation between the interstitial sites occupied by lithium and the stability of the configuration was established: highly stable configurations contain greater proportions of lithium associated with the edges of AlO4 tetrahedrons. The identified low-energy configurations have a band gap of ∼4.8 eV, and similar electronic band structures and densities of states. Both the PBE and PBEsol functionals predict small differences in the relative stabilities of the different configurations of β-spodumene. However, only PBEsol is able to reproduce the experimentally observed stability differences between α-spodumene and β-spodumene. β-Spodumene is the preferred polymorph at high temperatures, with the PBEsol inversion temperature from α- to β-spodumene predicted to occur at 1070 K. PMID:27304711

  1. Effect of alkyl chain length on the conformation and order of simple ionic surfactants adsorbed at the D{sub 2}O/CCl{sub 4} interface as studied by sum-frequency vibrational spectroscopy

    SciTech Connect

    Conboy, J.C.; Messmer, M.C.; Richmond, G.L.

    1998-11-10

    The conformational order of three alkanesulfonates, sodium hexanesulfonate (HS), sodium undecanesulfonate (UDS), and sodium dodecanesulfonate (DDS), adsorbed at the D{sub 2}O/CCl{sub 4} interface are examined in detail by sum-frequency vibrational spectroscopy. An increase in surfactant concentration at the interface results in the reduction of gauche defects in the hydrocarbon chains as determined from the intensity ratio of the methyl to methylene symmetric stretch vibrational modes. The degree of disorder in the alkyl chains varies greatly with alkyl chain length. The alkyl chain of HS displays the fewest gauche defects while DDS and UDS display more disorder in their hydrocarbon chains at similar surface concentrations. This observation is interpreted as a reduction in the possible number of gauche conformations for the shorter alkyl chain.

  2. A Multiscale Model of Shear flow of Granular Materials with Breakable Particles: Role of Force Chain Instabilities and Implications for Strain Localization and Stability of Sliding

    NASA Astrophysics Data System (ADS)

    Elbanna, A. E.; Lieou, C.; Karimi, P.; Carlson, J.; Li, R.

    2014-12-01

    Quantitative prediction of the shear response and energy partitioning in granular layers with breakable particles remains a major challenge in earthquake physics. As a first step towards addressing this problem, we use the Shear Transformation Zone theory (STZ) to model irreversible plastic deformations in the gouge due to local rearrangements of the particles. To model grain breakage, we use an energy balance approach to augment the STZ theory with an equation for the grain size reduction as a function of the applied work rate and pressure. Previous numerical and experimental work on grain breakage was inconclusive regarding whether grain breakage was a softening or a hardening mechanism. The outcome depends on the competition between evolving grain angularity and reduced particle size with both processes affecting force chain dynamics. To account for local force chain instabilities, we develop a small scale model for force chain buckling that is integrated within the STZ formulation through variations of the minimum flow stress of the system. We idealize a typical force chain as an array of particles with both translational and rotational degrees of freedom. The relative motion between the particles is resisted by sliding and rolling friction. The sliding friction is provided by a rigid-plastic element. The rolling resistance is modeled by a torsional spring. The deflection of the force chain is resisted by an array of lateral springs representing the effective confinement provided by the rest of the granular medium Our results suggest that there exist a critical grain size below which the buckling stress for the force chain, and hence the flow stress, decreases linearly with the decrease of the particle size. Furthermore, we show that grain breakage is a potential weakening mechanism at high pressures and at strain rates high enough to reduce the grain size below the aforementioned critical limit. Grain breakage also promotes strain localization, particularly in

  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. 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.

  5. 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. PMID:27421419

  6. 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.

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

    PubMed

    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 |D|/  >  J. PMID:26954989

  8. 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.

  9. Emergence of Long-Range Order in BaTiO_{3} from Local Symmetry-Breaking Distortions.

    PubMed

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

    2016-05-20

    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 BaTiO_{3} 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 BaTiO_{3} 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 BaTiO_{3} that is supported by some spectroscopic techniques. PMID:27258883

  10. 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.

  11. After order 636

    SciTech Connect

    Katz, M.G.

    1995-02-01

    Through its Order 636, the Federal Energy Regulatory Commission (FERC) completed a restructuring of the natural gas industry. The order severed the last links in the chain linking gas producers to pipeline companies to local gas distribution companies (LDCs) to customers. Before Order 636 took effect, many predicted electric power generation, particularly by cogenerators and independent power producers (IPPs), would be a major growth area for natural gas. In fact, what Order 636 has shown is, that timing is everything, and that it`s difficult to sort out the effect of one agent of change when many others are at work.

  12. Field localization and enhancement of phase-locked second- and third-order harmonic generation in absorbing semiconductor cavities

    SciTech Connect

    Roppo, V.; Cojocaru, C.; Trull, J.; Vilaseca, R.; Raineri, F.; Halioua, Y.; Raj, R.; Sagnes, I.; D'Aguanno, G.; Scalora, M.

    2009-10-15

    We predict and experimentally observe the enhancement by three orders of magnitude of phase mismatched second and third harmonic generation in a GaAs cavity at 650 and 433 nm, respectively, well above the absorption edge. Phase locking between the pump and the harmonics changes the effective dispersion of the medium and inhibits absorption. Despite hostile conditions the harmonics resonate inside the cavity and become amplified leading to relatively large conversion efficiencies. Field localization thus plays a pivotal role despite the presence of absorption, and ushers in a new class of semiconductor-based devices in the visible and uv ranges.

  13. Phase Determination of Second-Order Surface Susceptibility Tensor of Liquid Crystal Monolayer Using Ultra-Thin Film Local Oscillator

    NASA Astrophysics Data System (ADS)

    Sei, Masaki; Nagayama, Kohei; Kajikawa, Kotaro; Ishii, Hisao; Seki, Kazuhiko; Kondo, Katsumi; Matsumoto, Yoshiyasu; Ouchi, Yukio

    1998-04-01

    We demonstrated full determination of second-order nonlinear susceptibility of a 4‧-n-octyl-4-cyanobiphenyl (8CB) liquid crystal (LC) monolayer adsorbed on a second-harmonic (SH) active polyimide (PI) substrate. In order to separate the SH signal of the LC film from that of the PI film, we adopted an interferometry technique of second-harmonic generation (SHG) using an ultra-thin film local oscillator. We have found a variety of phases in the components of susceptibility: those of χzii and χizi are almost the same but the phase of χzzz differs by 80° from the other two. The phases of the components of the surface susceptibility tensor are not always identical. This fact indicates that the surface SH response is more complicated than what we expected.

  14. 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. PMID:23181323

  15. Autoregressive Higher-Order Hidden Markov Models: Exploiting Local Chromosomal Dependencies in the Analysis of Tumor Expression Profiles

    PubMed Central

    Seifert, Michael; Abou-El-Ardat, Khalil; Friedrich, Betty; Klink, Barbara; Deutsch, Andreas

    2014-01-01

    Changes in gene expression programs play a central role in cancer. Chromosomal aberrations such as deletions, duplications and translocations of DNA segments can lead to highly significant positive correlations of gene expression levels of neighboring genes. This should be utilized to improve the analysis of tumor expression profiles. Here, we develop a novel model class of autoregressive higher-order Hidden Markov Models (HMMs) that carefully exploit local data-dependent chromosomal dependencies to improve the identification of differentially expressed genes in tumor. Autoregressive higher-order HMMs overcome generally existing limitations of standard first-order HMMs in the modeling of dependencies between genes in close chromosomal proximity by the simultaneous usage of higher-order state-transitions and autoregressive emissions as novel model features. We apply autoregressive higher-order HMMs to the analysis of breast cancer and glioma gene expression data and perform in-depth model evaluation studies. We find that autoregressive higher-order HMMs clearly improve the identification of overexpressed genes with underlying gene copy number duplications in breast cancer in comparison to mixture models, standard first- and higher-order HMMs, and other related methods. The performance benefit is attributed to the simultaneous usage of higher-order state-transitions in combination with autoregressive emissions. This benefit could not be reached by using each of these two features independently. We also find that autoregressive higher-order HMMs are better able to identify differentially expressed genes in tumors independent of the underlying gene copy number status in comparison to the majority of related methods. This is further supported by the identification of well-known and of previously unreported hotspots of differential expression in glioblastomas demonstrating the efficacy of autoregressive higher-order HMMs for the analysis of individual tumor expression

  16. 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.

  17. Local Ordering in the Pseudogap Regime of Bi2Sr2CaCu2O8+δ

    NASA Astrophysics Data System (ADS)

    Misra, Shashank

    2005-03-01

    The underdoped cuprate superconductors are anything but normal materials at temperatures above the superconducting transition. Various exotic electronic states have been proposed to explain their abnormal behavior in this regime, and in particular the pseudogap that appears in the density of states. In this talk, I will report on our recent STM measurements which show that the electronic states inside the pseudogap form dispersionless standing wave patterns in real-space.ootnotetextM. Vershinin, S. Misra, S. Ono. Y. Abe, Y. Ando and A. Yazdani, Science 303, 1995 (2004). The dispersionless nature of the patterns indicates they are the signature of some form of local electronic ordering. How this local ordering relates to the physics of the pseudogap, however, is a topic of intense ongoing investigation. We will present these results and more recent work which addresses the nature of the pseudogap state through examining the response of the standing wave patterns to defects. This work was supported by NSF grants DMR-98-75565 and DMR-03- 1529632, U.S. Department of Energy grant DEFG-02-91ER4539 through the Frederick Seitz Materials Research Laboratory, and Office of Naval Research grant N000140110071.

  18. Subcellular localization of branched-chain amino acid aminotransferase and lactate dehydrogenase C4 in rat and mouse spermatozoa.

    PubMed Central

    Montamat, E E; Vermouth, N T; Blanco, A

    1988-01-01

    Spermatozoa isolated from rat and mouse epididymes show a relatively high branched-chain amino acid aminotransferase (leucine aminotransferase, EC 2.6.1.6) activity. There is a significant reduction of leucine aminotransferase and of the isoenzyme C4 of lactate dehydrogenase (EC 1.1.1.27) in the gametes during their epididymal transit. Studies of patterns of liberation of the leucine aminotransferase and of the lactate dehydrogenase C4 from intact spermatozoa, treated with increasing concentrations of digitonin, indicate that both enzymes have the same dual subcellular location, i.e. in the cytosol and in the mitochondria. PMID:3214422

  19. Subcellular localization of branched-chain amino acid aminotransferase and lactate dehydrogenase C4 in rat and mouse spermatozoa.

    PubMed

    Montamat, E E; Vermouth, N T; Blanco, A

    1988-11-01

    Spermatozoa isolated from rat and mouse epididymes show a relatively high branched-chain amino acid aminotransferase (leucine aminotransferase, EC 2.6.1.6) activity. There is a significant reduction of leucine aminotransferase and of the isoenzyme C4 of lactate dehydrogenase (EC 1.1.1.27) in the gametes during their epididymal transit. Studies of patterns of liberation of the leucine aminotransferase and of the lactate dehydrogenase C4 from intact spermatozoa, treated with increasing concentrations of digitonin, indicate that both enzymes have the same dual subcellular location, i.e. in the cytosol and in the mitochondria. PMID:3214422

  20. Diffusion Synthetic Acceleration for High-Order Discontinuous Finite Element SN Transport Schemes and Application to Locally Refined Unstructured Meshes

    SciTech Connect

    Yaqi Wang; Jean C. Ragusa

    2011-10-01

    Diffusion synthetic acceleration (DSA) schemes compatible with adaptive mesh refinement (AMR) grids are derived for the SN transport equations discretized using high-order discontinuous finite elements. These schemes are directly obtained from the discretized transport equations by assuming a linear dependence in angle of the angular flux along with an exact Fick's law and, therefore, are categorized as partially consistent. These schemes are akin to the symmetric interior penalty technique applied to elliptic problems and are all based on a second-order discontinuous finite element discretization of a diffusion equation (as opposed to a mixed or P1 formulation). Therefore, they only have the scalar flux as unknowns. A Fourier analysis has been carried out to determine the convergence properties of the three proposed DSA schemes for various cell optical thicknesses and aspect ratios. Out of the three DSA schemes derived, the modified interior penalty (MIP) scheme is stable and effective for realistic problems, even with distorted elements, but loses effectiveness for some highly heterogeneous configurations. The MIP scheme is also symmetric positive definite and can be solved efficiently with a preconditioned conjugate gradient method. Its implementation in an AMR SN transport code has been performed for both source iteration and GMRes-based transport solves, with polynomial orders up to 4. Numerical results are provided and show good agreement with the Fourier analysis results. Results on AMR grids demonstrate that the cost of DSA can be kept low on locally refined meshes.

  1. 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. PMID:25817273

  2. Quantum phase transitions and string orders in the spin-1/2 Heisenberg-Ising alternating chain with Dzyaloshinskii-Moriya interaction

    NASA Astrophysics Data System (ADS)

    Liu, Guang-Hua; You, Wen-Long; Li, Wei; Su, Gang

    2015-04-01

    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.

  3. Coexisting charge and magnetic orders in the dimer-chain iridate B a5AlI r2O11

    NASA Astrophysics Data System (ADS)

    Terzic, J.; Wang, J. C.; Ye, Feng; Song, W. H.; Yuan, S. J.; Aswartham, S.; DeLong, L. E.; Streltsov, S. V.; Khomskii, D. I.; Cao, G.

    2015-06-01

    We have synthesized and studied single-crystal B a5AlI r2O11 that features dimer chains of two inequivalent octahedra occupied by tetravalent I r4 +(5 d5) and pentavalent I r5 +(5 d4) ions, respectively. B a5AlI r2O11 is a Mott insulator that undergoes a subtle structural phase transition near TS=210 K and a magnetic transition at TM=4.5 K ; the latter transition is surprisingly resistant to applied magnetic fields μoH ≤12 T but more sensitive to modest applied pressure (d TM/d p ≈+0 .61 K /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. The novel behavior of B a5AlI r2O11 therefore provides unique insights into the physics of SOI along with strong covalency in competition with double-exchange interactions of comparable strength.

  4. A Non-Local, Energy-Optimized Kernel: Recovering Second-Order Exchange and Beyond in Extended Systems

    NASA Astrophysics Data System (ADS)

    Bates, Jefferson; Laricchia, Savio; Ruzsinszky, Adrienn

    The Random Phase Approximation (RPA) is quickly becoming a standard method beyond semi-local Density Functional Theory that naturally incorporates weak interactions and eliminates self-interaction error. RPA is not perfect, however, and suffers from self-correlation error as well as an incorrect description of short-ranged correlation typically leading to underbinding. To improve upon RPA we introduce a short-ranged, exchange-like kernel that is one-electron self-correlation free for one and two electron systems in the high-density limit. By tuning the one free parameter in our model to recover an exact limit of the homogeneous electron gas correlation energy we obtain a non-local, energy-optimized kernel that reduces the errors of RPA for both homogeneous and inhomogeneous solids. To reduce the computational cost of the standard kernel-corrected RPA, we also implement RPA renormalized perturbation theory for extended systems, and demonstrate its capability to describe the dominant correlation effects with a low-order expansion in both metallic and non-metallic systems. Furthermore we stress that for norm-conserving implementations the accuracy of RPA and beyond RPA structural properties compared to experiment is inherently limited by the choice of pseudopotential. Current affiliation: King's College London.

  5. 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. PMID:17911760

  6. Local structural distortions, orbital ordering, and ferromagnetism in underdoped La1 -xSrxMnO3

    NASA Astrophysics Data System (ADS)

    Zhou, J.-S.; Goodenough, J. B.

    2015-02-01

    In order to elucidate the origin of the ferromagnetism found in underdoped L a1 -xS rxMn O3 , we have grown a series of single crystals with a fine step of doping and characterized them with a structural study and measurements of magnetization, resistivity, thermoelectric power, and thermal conductivity. The paramagnetic phase of the underdoped L a1 -xS rxMn O3 is a small-polaron conductor. However, the Weiss constant extracted from the paramagnetic susceptibility shows a ferromagnetic coupling and tracks the Curie temperature. Given that the double exchange interaction cannot be delivered by the hopping motion of small polarons, we have made a systematic analysis of the structural changes with x and studied whether the superexchange interaction can account for the ferromagnetic coupling found in the paramagnetic phase. Intrinsic local site distortions in LaMn O3 change as x increases in L a1 -xS rxMn O3 . The influence of the local structural distortion and the cooperative orbital ordering on lattice parameters have been demonstrated by a comparison between the measured change of lattice parameters versus hole doping and a simulation with the software SPuDs, in which rigid octahedra are assumed. Changes with x of the bond length splitting in Mn O6 octahedra induces an orbital mixing of (3 x2-r2) +(y2-z2) or (3 y2-r2) +(z2-x2) , which progressively converts two-dimensional ferromagnetism in the parent perovskite LaMn O3 into three-dimensional ferromagnetism. The correlation between the particular lattice distortions and the cooperative orbital ordering and orbital mixing can in turn be used to test the superexchange model by measuring the change of transition temperatures under uniaxial stress. Nearly identical uniaxial stress effects found in crystals of the mixed-valent L a0.875S r.125Mn O3 and single-valent LaM n0.5G a0.5O3 confirm unambiguously that superexchange interactions play the dominant role in the ferromagnetic coupling of underdoped L a1 -xS rxMn O3 .

  7. 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.

  8. 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

  9. Effect of noise, order and range in fitting the photopeak region of local, Anger-camera energy spectra

    NASA Astrophysics Data System (ADS)

    Wang, X.; Koral, K. F.; Clinthorne, N. H.; Rogers, W. L.; Floyd, C. E.; Jaszczak, R. J.

    1990-12-01

    In order to estimate and correct Compton scattering in nuclear-medicine Anger-camera imaging, we have previously required the least-mean-square error between the locally measured energy spectrum and one dependent on a model. The model assumes a fixed-order polynomial for the spectrum of scatter and fits the data over a specified energy range. In this study, a Monte Carlo simulation program produces spectra at specified locations in a projection image of a 99mTc "hot" sphere in a "cold" cylinder. Poisson noise is subsequently added to each spectral channel, modelling a given count level within the acceptance window. Tests were done at two pixel locations, one at the center of the sphere and the other near the edge. Without noise, we find that the calculated-to-true ratio for unscattered counts is reasonably close to 1.0 (average 1.03, range 0.85 to 1.16) for all of the 16 order-range combinations that were tested. Tests on experimental data yield comparable results. For comparison, without any Compton-scatter correction the average ratio is 1.39. Optimizing the fitting parameters is difficult because, for example, the best set for location 1 is the worst for location 2. With noisy data, the relative standard deviation, and sometimes the bias for the estimate of direct (i.e. unscattered) counts, increases as the statistical noise increases. The average relative error for the estimate is 10% for the 3 cases measured with about 5000 unscattered counts but increases to 20% if that number decreases to 700.

  10. 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

  11. [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. PMID:26495705

  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. The single-chain anti-TNF-α antibody DLX105 induces clinical and biomarker responses upon local administration in patients with chronic plaque-type psoriasis.

    PubMed

    Tsianakas, Athanasios; Brunner, Patrick M; Ghoreschi, Kamran; Berger, Claudia; Loser, Karin; Röcken, Martin; Stingl, Georg; Luger, Thomas; Jung, Thomas

    2016-06-01

    It is not clear whether TNF-α antagonists used in the treatment of psoriasis need to act systemically, or whether local inhibition of skin-produced TNF-α would be sufficient to silence skin inflammation. To answer this question, we conducted two multicentre, double-blinded, randomized, placebo-controlled clinical trials with the novel single-chain anti-TNF-α-PENTRA(®) -antibody DLX105. Upon intra-dermal injection, DLX105 induced a mean local PASI decrease of 33% over baseline after 2 weeks of treatment, while the placebo response was only 12% (P = 0.001). The clinical response was accompanied by changes in biomarkers such as reductions in K16, Ki67 and epidermal thickness as well as decreased mRNA levels of IL-17, TNF-α, IL-23p19, IL-12p40 and IFN-γ. Next, we applied the drug topically twice daily in a 0.5% hydrogel formulation. While the local PASI did not change, topical DLX105 mediated significant reductions of mRNA levels of key proinflammatory cytokines when compared to placebo, and this effect was further enhanced after weekly tape stripping of plaques to increase drug penetration. These results suggest that longer treatment periods and/or increased local drug concentrations might result in better therapeutic efficacy of topically applied DLX105. In sum, we can show for the first time that local inhibition of TNF-α is sufficient to mediate a biological response in psoriasis that translates into clinical efficacy. PMID:26738450

  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

    2016-01-01

    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. PMID:27420983

  15. Chromatin higher-order structure: two-start double superhelix formed by zig-zag shaped nucleosome chain with folded linker DNA.

    PubMed

    Osipova, T N; Karpova, E V; Vorob'ev, V I

    1990-08-01

    Hydrodynamic properties of chromatins differing in linker DNA length and in transcriptional activity have been studied by the method of sedimentation velocity. Oligonucleosomes of different chain length were isolated from chromatins of pigeon brain cortical neurones, rat thymus and sea urchin sperm characterized by nucleosome DNA repeat length of 165, 198 and 248 base pairs respectively. The hydrodynamic behaviour of oligonucleosomes in the dependence on the number of nucleosomes in the chain and on the ionic strength has been analysed on the basis of cylinder model. The data obtained allows one to calculate the main structural parameters of the oligonucleosomal chain: its mass per unit length, the hydrodynamic diameter of the chain, the length of the chain per nucleosome and DNA packing ratio. It is shown that hydrodynamic behaviour of nucleosome oligomers from all types of chromatins investigated at low ionic strength can be well described by the model of three-dimensional zig-zag chain with similar diameter and length of the chain per nucleosome, DNA packing ratio growing with the increase of linker DNA length. It can be achieved by unfolding the short linker DNA in neurone chromatin and by coiling the long linker DNA of sea urchin sperm chromatin into a loop. With the increase of ionic strength zig-zag shaped nucleosomal chain is condensed into a two-start double superhelix with closely arranged nucleosomes and linker DNA loops packed inside the superhelix. The suggested model is in good agreement with available experimental data and overcomes a number of difficulties which arise for the solenoid model and other models of the 30-nm chromatin fibril. PMID:2275789

  16. Local order and the dependence of magnetization on Co content in V2O5 layered films

    NASA Astrophysics Data System (ADS)

    Cezar, A. B.; Graff, I. L.; Varalda, J.; Schreiner, W. H.; Mosca, D. H.

    2015-09-01

    Local order, electronic structure, and magnetic properties of Co-doped VOx 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 V2O5.n(H2O) 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 (Co0) 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.

  17. A method of suppressing mode competition in a coaxial localized-defect Bragg resonator operating in a higher-order mode

    SciTech Connect

    Lai Yingxin; Yang Lei; Zhang Shichang

    2011-06-15

    A coaxial localized-defect Bragg resonator has potential applications in high-power CARM oscillators. When it operates at sub-terahertz and terahertz frequencies, a higher-order mode is always required so as to get enough large geometry size. Analysis shows that higher-order mode operation may cause undesired mode competition due to the localized defect coupling the operating mode with its neighboring modes. A simple but efficient method is presented to solve the mode competition problem, where Hamming windowing-function distribution is separately applied to both sides of the localized defect.

  18. 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.

  19. 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.

  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. First- and Second-Order Phase Transitions between the Uniform and FFLO Excitonic States in the Three-Chain Hubbard Model for Ta2NiSe5

    NASA Astrophysics Data System (ADS)

    Domon, Kaoru; Yamada, Takemi; Ōno, Yoshiaki

    2016-06-01

    We examine the free energy and the thermodynamic properties in the three-chain Hubbard model for Ta2NiSe5 to clarify the phase transitions between the uniform and the FFLO excitonic states which are expected to be observed in Ta2NiSe5 under high pressure.

  2. Automated determination of P-phase arrival times at regional and local distances using higher order statistics

    NASA Astrophysics Data System (ADS)

    Küperkoch, L.; Meier, T.; Lee, J.; Friederich, W.; Working Group, EGELADOS

    2010-05-01

    We present an algorithm for automatic P-phase arrival time determination for local and regional seismic events based on higher order statistics (HOS). Using skewness or kurtosis a characteristic function is determined to which a new iterative picking algorithm is applied. For P-phase identification we apply the Akaike Information Criterion to the characteristic function, while for a precise determination of the P-phase arrival time a pragmatic picking algorithm is applied to a recalculated characteristic function. In addition, an automatic quality estimate is obtained, based on the slope and the signal-to-noise ratio, both calculated from the characteristic function. To get rid of erroneous picks, a Jackknife procedure and an envelope function analysis is used. The algorithm is applied to a large data set with very heterogeneous qualities of P-onsets acquired by a temporary, regional seismic network of the EGELADOS-project in the southern Aegean. The reliability and robustness of the proposed algorithm is tested by comparing more than 3000 manually derived P readings, serving as reference picks, with the corresponding automatically estimated P-wave arrival times. We find an average deviation from the reference picks of 0.26 +/- 0.64s when using kurtosis and 0.38 +/- 0.75s when using skewness. If automatically as excellent classified picks are considered only, the average difference from the reference picks is 0.07 +/- 0.31s and 0.07 +/- 0.41s, respectively. However, substantially more P-arrival times are determined when using kurtosis, indicating that the characteristic function derived from kurtosis estimation is to be preferred. Since the characteristic function is calculated recursively, the algorithm is very fast and hence suited for earthquake early warning purposes. Furthermore, a comparative study with automatically derived P-readings using Allen's and Baer & Kradolfer's picking algorithms applied to the same data set demonstrates better quantitative and

  3. A Dual Modulated Homochiral Helical Nanofilament Phase with Local Columnar Ordering Formed by Bent Core Liquid Crystals: Effects of Molecular Chirality.

    PubMed

    Li, Lin; Salamonczyk, Miroslaw; Jákli, Antal; Hegmann, Torsten

    2016-08-01

    Helical nanofilament (HNF) phases form as a result of an intralayer mismatch between top and bottom molecular halves in bent-core liquid crystals (BC-LCs) that is relieved by local saddle-splay geometry. HNFs are immensely attractive for photovoltaic and chiral separation applications and as templates for the chiral spatial assembly of guest molecules. Here, the synthesis and characterization of two unichiral BC-LCs and one racemic mixture with tris-biphenyl-diester cores featuring chiral (R,R) and (S,S) or racemic 2-octyloxy aliphatic side chains are presented. In comparison to the achiral compound with linear side chains forming an intralayer modulated HNF phase (HNFmod ), synchrotron small angle X-ray diffraction indicates that the unichiral derivatives form a dual modulated HNF phase with intra- as well as interlayer modulations (HNFmod2 ) suggesting a columnar local structure of the nanofilaments. Transmission electron microscopy and circular dichroism spectropolarimetry confirm that the unichiral materials exclusively form homochiral HNFs with a twist sense-matching secondary twist. A contact preparation provides the first example of two identical chiral liquid crystal phases only differing in their handedness that do not mix and form an achiral liquid crystal phase with an entirely different structure in the contact zone. PMID:27334846

  4. 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.

  5. 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.

  6. Local structural distortion induced by antiferromagnetic ordering in Bi2Fe4O9 studied by using a neutron total scattering analysis

    NASA Astrophysics Data System (ADS)

    Jeong, I.-K.; Hur, N.

    2016-07-01

    To unravel the origin of the dielectric anomaly at the antiferromagnetic ordering of magnetoelectric Bi2Fe4O9, we performed neutron powder diffraction measurements at temperatures across the Néel temperature, T N. Both local structures and long-range symmetry were studied by using the complementary analyses of atomic pair distribution function (PDF) and Rietveld methods at temperatures of 300 K, 250 K, and 200 K. We found that the PDF peaks that reflected local atomic arrangements exhibited a noticeable variation at temperature below T N without long-range symmetry change. The implication of the PDF evolution is discussed in view of a local structural distortion at the onset of antiferromagnetic ordering.

  7. Two Isostructural Coordination Polymers Showing Diverse Magnetic Behaviors: Weak Coupling (Ni(II)) and an Ordered Array of Single-Chain Magnets (Co(II)).

    PubMed

    Chen, Min; Zhao, Hui; Sañudo, E Carolina; Liu, Chun-Sen; Du, Miao

    2016-04-18

    Two isomorphic 3-D complexes with the formulas [M3(TPTA) (OH)2(H2O)4]n (M = Ni for 1 and Co for 2; H4TPTA = [1,1':4',1″-terphenyl]-2',3,3″,5'-tetracarboxylic acid) have been synthesized and magnetically characterized. Complexes 1 (Ni(II)) and 2 (Co(II)) have the same 1-D rod-shaped inorganic SBUs but exhibit significantly different magnetic properties. Complex 2(Co(II)) is a 3-D arrangement of a 1-D Co(II) single-chain magnet (SCM), while complex 1(Ni(II)) exhibits weak coupling. PMID:27022765

  8. 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…

  9. 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.

  10. 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.

  11. Local deuterium order in apparently disordered Laves phase deuteride YFe{sub 2}D{sub 4.2}

    SciTech Connect

    Ropka, J.; Cerny, R.; Paul-Boncour, V.

    2011-09-15

    Deuterium short-range order in cubic Laves phase deuteride YFe{sub 2}D{sub 4.2} was studied by neutron (ToF) powder diffraction experiments and Pair Distribution Function (PDF) analysis between 290 and 400 K. The minimal allowed D-D distance of 2.1 A in a metal deuteride (Switendick rule) has been experimentally proved in the HT-disordered phase YFe{sub 2}D{sub 4.2}. It has been found that the distribution of deuterium atoms around the iron is not random, and cannot be explained only by applying the Switendick rule. The first coordination sphere of iron atoms in the high temperature (HT)-disordered phase resembles between 350 and 400 K the coordination observed in the low temperature (LT)-ordered phase. Reversed Monte Carlo modeling of the Pair Distribution Function of the HT-disordered phase prefers the coordination FeD{sub 5} and FeD{sub 4} in agreement with the LT-ordered phase. - Graphical abstract: Deuterium short-range order in cubic Laves phase deuteride YFe{sub 2}D{sub 4.2} was studied by ToF neutron powder diffraction experiments and Pair Distribution Function analysis between 290 and 400 K. It has been found that the distribution of deuterium atoms around the iron is not random, and cannot be explained only by applying the Switendick rule. The first coordination sphere of iron atoms in the HT-disordered phase resembles that of the LT-ordered phase. Highlights: > Switendick rule has been experimentally proved in YFe{sub 2}D{sub 4.2}. > The distribution of deuterium in YFe{sub 2}D{sub 4.2} cannot be explained only by Switendick rule. > The first coordination sphere of iron in the disordered phase resembles the ordered one.

  12. 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.

  13. Local Jahn-Teller distortions and orbital ordering in Ba3Cu1+xSb2-xO9 investigated by neutron scattering

    DOE PAGESBeta

    Li, Bing; Feygenson, Mikhail; Brown, Craig M.; Copley, John R. D.; Iida, Kazuki

    2016-01-15

    In this study, a spin-orbital quantum liquid state is theoretically proposed in the honeycomb lattice of Ba3CuSb2O9, enabled by dynamic short-range correlations between the spin and orbital degrees of freedom. Using neutron diffraction, the local atomic structure of Ba3Cu1+xSb2-xO9 at x = 0 and 0.1 is obtained via the pair density function analysis. The results indicate that both compositions exhibit local Jahn-Teller (JT) distortions with the elongated CuO3 octahedral configuration. In Ba3Cu1.1Sb1.9O9, JT ordering of the distorted CuO3 octahedra gives rise to the orthorhombic symmetry with ferro-orbital order. On the other hand, in Ba3CuSb2O9, even though the CuO3 octahedra aremore » JT distorted, there is no long-range ordering hence the symmetry is hexagonal. Furthermore, the local singlet excitation at 5.8 meV observed in Ba3CuSb2O9 below 50 K is absent in Ba3Cu1.1Sb1.9O9. Instead, an excitation at 2.5 meV is observed in the latter, which is likely associated with short-range spin order.« less

  14. Local Jahn-Teller distortions and orbital ordering in Ba3Cu1 +xSb2 -xO9 investigated by neutron scattering

    NASA Astrophysics Data System (ADS)

    Li, Bing; Louca, Despina; Feygenson, Mikhail; Brown, Craig M.; Copley, John R. D.; Iida, Kazuki

    2016-01-01

    A spin-orbital quantum liquid state is theoretically proposed in the honeycomb lattice of Ba3CuSb2O9 , enabled by dynamic short-range correlations between the spin and orbital degrees of freedom. Using neutron diffraction, the local atomic structure of Ba3Cu1 +xSb2 -xO9 at x =0 and 0.1 is obtained via the pair density function analysis. The results indicate that both compositions exhibit local Jahn-Teller (JT) distortions with the elongated CuO3 octahedral configuration. In Ba3Cu1.1Sb1.9O9 , JT ordering of the distorted CuO3 octahedra gives rise to the orthorhombic symmetry with ferro-orbital order. On the other hand, in Ba3CuSb2O9 , even though the CuO3 octahedra are JT distorted, there is no long-range ordering hence the symmetry is hexagonal. Furthermore, the local singlet excitation at 5.8 meV observed in Ba3CuSb2O9 below 50 K is absent in Ba3Cu1.1Sb1.9O9 . Instead, an excitation at 2.5 meV is observed in the latter, which is likely associated with short-range spin order.

  15. Local Jahn-Teller distortions and orbital ordering in Ba3Cu1+xSb2-xO9 investigated by neutron scattering

    SciTech Connect

    Li, Bing; Feygenson, Mikhail; Brown, Craig; Copley, John R. D.; Iida, Kazuki

    2016-01-01

    A spin-orbital quantum liquid state is theoretically proposed in the honeycomb lattice of Ba3CuSb2O9, enabled by dynamic short-range correlations between the spin and orbital degrees of freedom. Using neutron diffraction, the local atomic structure of Ba3Cu1+xSb2-xO9 at x = 0 and 0.1 is obtained via the pair density function analysis. The results indicate that both compositions exhibit local Jahn-Teller (JT) distortions with the elongated CuO3 octahedral configuration. In Ba3Cu1.1Sb1.9O9, JT ordering of the distorted CuO3 octahedra gives rise to the orthorhombic symmetry with ferro-orbital order. On the other hand, in Ba3CuSb2O9, even though the CuO3 octahedra are JT distorted, there is no long-range ordering hence the symmetry is hexagonal. Furthermore, the local singlet excitation at 5.8 meV observed in Ba3CuSb2O9 below 50 K is absent in Ba3Cu1.1Sb1.9O9. Instead, an excitation at 2.5 meV is observed in the latter, which is likely associated with short-range spin order.

  16. Electric-Field-Induced Polar Order and Localization of the Confined Electrons in LaAlO3/SrTiO3 Heterostructures

    NASA Astrophysics Data System (ADS)

    Rössle, M.; Kim, K. W.; Dubroka, A.; Marsik, P.; Wang, C. N.; Jany, R.; Richter, C.; Mannhart, J.; Schneider, C. W.; Frano, A.; Wochner, P.; Lu, Y.; Keimer, B.; Shukla, D. K.; Strempfer, J.; Bernhard, C.

    2013-03-01

    With ellipsometry, x-ray diffraction, and resistance measurements we investigated the electric-field effect on the confined electrons at the LaAlO3/SrTiO3 interface. We obtained evidence that the localization of the electrons at negative gate voltage is induced, or at least enhanced, by a polar phase transition in SrTiO3 which strongly reduces the lattice polarizability and the subsequent screening. In particular, we show that the charge localization and the polar order of SrTiO3 both develop below ˜50K and exhibit similar, unipolar hysteresis loops as a function of the gate voltage.

  17. 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

  18. T-O, OII-OIII and OIII-OI phase boundary in oxygen-chain-equalized and order-stabilized polycrystalline pair samples of YBa{sub 2}Cu{sub 3}O{sub 6+x}

    SciTech Connect

    Calestani, G.; Manca, P.; Sanna, S.; Migliori, A.

    1999-04-20

    A comparative investigation, performed on Oxygen-Chain-equalized(k) Deintercalated [OCD]{sub k} and Intercalated [OCI]{sub k} pair-samples (k-pairs) of YBa{sub 2}Cu{sub 3}O{sub 6+x} by resistive {Tc} and electron diffraction (ED) at steps {Delta}k = 0.02--0.03, revealed that equivalent or non-equivalent microscopic oxygen-chain arrangements are produced, at the same oxygen content k, by intercalation and deintercalation of oxygen in the Cu(1)O{sub x} chains. These arrangements manifest in {Tc}-singularities or {Tc}-splittings of the k-pairs, whose occurrence can be straightforwardly explained by taking into account the non equivalence of the structural phase diagrams of YBCO, pointed out by electron diffraction, when produced by intercalation of oxygen in the tetragonal T structure or by deintercalation from the orthorhombic OI structure. {Tc}-singularities are produced in the k ranges for which a superimposition of the phase diagrams occurs, whereas {Tc}-splittings are pointed out in correspondence of split structural regions. The maximum {Tc}-splitting is observed in proximity of the semiconductor-metal transition with the appearing of superconductivity related to an anti-OIII (OIII{sup *}) superstructure in intercalated samples at k = 0.30, where the corresponding deintercalated samples are tetragonal and semiconductor. This result confirms that the vanishing of the antiferromagnetic ordering, the emergence of hole doped superconductivity and the symmetry breaking at the T-O transition are nearly coincident phenomena in YBCO. However, the related critical oxygen stoichiometry is strictly dependent on the ordering parameter in the Cu(1) plane, i.e., on the formation of extended chains. The OIII{sup *} structure, for the first time observed in a systematic way at the T-O transition in intercalated samples, seems to exhibit in analogy with OII and OIII a characteristic {Tc}.

  19. Local order and orientational correlations in liquid and crystalline phases of carbon tetrabromide from neutron powder diffraction measurements

    NASA Astrophysics Data System (ADS)

    Temleitner, L.; Pusztai, L.

    2010-04-01

    The liquid, plastic crystalline and ordered crystalline phases of CBr4 were studied using neutron-powder diffraction. The measured total scattering differential cross sections were modeled by reverse Monte Carlo simulation techniques ( RMC++ and RMCPOW). Following successful simulations, the single-crystal-diffraction pattern of the plastic phase as well as partial radial distribution functions and orientational correlations for all the three phases have been calculated from the atomic coordinates (particle configurations). The single-crystal pattern, calculated from a configuration that had been obtained from modeling the powder pattern, shows identical behavior to the recent single-crystal data of Folmer [Phys. Rev. B 77, 144205 (2008)]. The BrBr partial radial-distribution functions of the liquid and plastic crystalline phases are almost the same while CC correlations clearly display long-range ordering in the latter phase. Orientational correlations also suggest strong similarities between liquid and plastic crystalline phases whereas the monoclinic phase behaves very differently. Orientations of the molecules are distinct in the ordered phase whereas in the plastic crystal their distribution seems to be isotropic.

  20. Evolution of the Order Urostylida (Protozoa, Ciliophora): New Hypotheses Based on Multi-Gene Information and Identification of Localized Incongruence

    PubMed Central

    Yi, Zhenzhen; Song, Weibo

    2011-01-01

    Previous systematic arrangement on the ciliate order Urostylida was mainly based on morphological data and only about 20% taxa were analyzed using molecular phylogenetic analyses. In the present investigation, 22 newly sequenced species for which alpha-tubulin, SSU rRNA genes or ITS1-5.8S-ITS2 region were sampled, refer to all families within the order. Following conclusions could be drawn: (1) the order Urostylida is not monophyletic, but a core group is always present; (2) among the family Urostylidae, six of 10 sequenced genera are rejected belonging to this family; (3) the genus Epiclintes is confirmed belonging to its own taxon; (4) the family Pseudokeronopsidae undoubtedly belongs to the core portion of urostylids; however, some or most of its members should be transferred to the family Urostylidae; (5) Bergeriellidae is confirmed to be a valid family; (6) the distinction of the taxon Acaudalia is not supported; (7) the morphology-based genus Anteholosticha is extremely polyphyletic; (8) ITS2 secondary structures of Pseudoamphisiella and Psammomitra are rather different from other urostylids; (9) partition addition bootstrap alteration (PABA) result shows that bootstrap values usually tend to increase as more gene partitions are included. PMID:21408166

  1. 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

  2. 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

  3. 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.

  4. 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.

  5. [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. PMID:24737811

  6. 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.

  7. 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

  8. 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. PMID:25551257

  9. 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.

  10. 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.

  11. Local structure order in Pd78Cu6Si16 liquid

    SciTech Connect

    Yue, G. Q.; Zhang, Y.; Sun, Y.; Shen, B.; Dong, F.; Wang, Z. Y.; Zhang, R. J.; Zheng, Y. X.; Kramer, M. J.; Wang, S. Y.; Wang, C. Z.; Ho, K. M.; Chen, L. 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 motif 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.

  12. 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

  13. Real-space localization and quantification of hole distribution in chain-ladder Sr3Ca11Cu24O41 superconductor.

    PubMed

    Bugnet, Matthieu; Löffler, Stefan; Hawthorn, David; Dabkowska, Hanna A; Luke, Graeme M; Schattschneider, Peter; Sawatzky, George A; Radtke, Guillaume; Botton, Gianluigi A

    2016-03-01

    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

  14. A cluster randomized controlled trial aimed at implementation of local quality improvement collaboratives to improve prescribing and test ordering performance of general practitioners: Study Protocol

    PubMed Central

    Trietsch, Jasper; van der Weijden, Trudy; Verstappen, Wim; Janknegt, Rob; Muijrers, Paul; Winkens, Ron; van Steenkiste, Ben; Grol, Richard; Metsemakers, Job

    2009-01-01

    Background The use of guidelines in general practice is not optimal. Although evidence-based methods to improve guideline adherence are available, variation in physician adherence to general practice guidelines remains relatively high. The objective for this study is to transfer a quality improvement strategy based on audit, feedback, educational materials, and peer group discussion moderated by local opinion leaders to the field. The research questions are: is the multifaceted strategy implemented on a large scale as planned?; what is the effect on general practitioners' (GPs) test ordering and prescribing behaviour?; and what are the costs of implementing the strategy? Methods In order to evaluate the effects, costs and feasibility of this new strategy we plan a multi-centre cluster randomized controlled trial (RCT) with a balanced incomplete block design. Local GP groups in the south of the Netherlands already taking part in pharmacotherapeutic audit meeting groups, will be recruited by regional health officers. Approximately 50 groups of GPs will be randomly allocated to two arms. These GPs will be offered two different balanced sets of clinical topics. Each GP within a group will receive comparative feedback on test ordering and prescribing performance. The feedback will be discussed in the group and working agreements will be created after discussion of the guidelines and barriers to change. The data for the feedback will be collected from existing and newly formed databases, both at baseline and after one year. Discussion We are not aware of published studies on successes and failures of attempts to transfer to the stakeholders in the field a multifaceted strategy aimed at GPs' test ordering and prescribing behaviour. This pragmatic study will focus on compatibility with existing infrastructure, while permitting a certain degree of adaptation to local needs and routines. Trial registration Nederlands Trial Register ISRCTN40008171 PMID:19222840

  15. Engineered Molecular Chain Ordering in Single-Walled Carbon Nanotubes/Polyaniline Composite Films for High-Performance Organic Thermoelectric Materials.

    PubMed

    Wang, Liming; Yao, Qin; Xiao, Juanxiu; Zeng, Kaiyang; Qu, Sanyin; Shi, Wei; Wang, Qun; Chen, Lidong

    2016-06-21

    Single-walled carbon nanotubes (SWNTs)/polyaniline (PANI) composite films with enhanced thermoelectric properties were prepared by combining in situ polymerization and solution processing. Conductive atomic force microscopy and X-ray diffraction measurements confirmed that solution processing and strong π-π interactions between the PANI and SWNTs induced the PANI molecules to form a highly ordered structure. The improved degree of order of the PANI molecular arrangement increased the carrier mobility and thereby enhanced the electrical transport properties of PANI. The maximum in-plane electrical conductivity and power factor of the SWNTs/PANI composite films reached 1.44×10(3)  S cm(-1) and 217 μW m(-1)  K(-2) , respectively, at room temperature. Furthermore, a thermoelectric generator fabricated with the SWNTs/PANI composite films showed good electric generation ability and stability. A high power density of 10.4 μW cm(-2)  K(-1) was obtained, which is superior to most reported results obtained in organic thermoelectric modules. PMID:27123885

  16. Aspect-ratio driven evolution of high-order resonant modes and near-field distributions in localized surface phonon polariton nanostructures.

    PubMed

    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

  17. Novel Definition and Algorithm for Chaining Fragments with Proportional Overlaps

    NASA Astrophysics Data System (ADS)

    Uricaru, Raluca; Mancheron, Alban; Rivals, Eric

    Chaining fragments is a crucial step in genome alignment. Existing chaining algorithms compute a maximum weighted chain with no overlaps allowed between adjacent fragments. In practice, using local alignments as fragments, instead of MEMs, generates frequent overlaps between fragments, due to combinatorial reasons and biological factors, i.e. variable tandem repeat structures that differ in number of copies between genomic sequences. In this paper, in order to raise this limitation, we formulate a novel definition of a chain, allowing overlaps proportional to the fragments lengths, and exhibit an efficient algorithm for computing such a maximum weighted chain. We tested our algorithm on a dataset composed of 694 genome couples and accounted for significant improvements in terms of coverage, while keeping the running times below reasonable limits.

  18. 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.

  19. 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.

  20. 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.

  1. 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.

  2. 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

  3. Direct imaging of local atomic ordering in a Pd-Ni-P bulk metallic glass using Cs-corrected transmission electron microscopy.

    PubMed

    Hirata, Akihiko; Hirotsu, Yoshihiko; Nieh, T G; Ohkubo, Tadakatsu; Tanaka, Nobuo

    2007-01-01

    In amorphous alloys, crystalline atomic clusters as small as 1-2 nm are frequently observed as local lattice fringe images by high-resolution electron microscopy (HREM). These clusters can be understood as local structures of amorphous alloys corresponding to "medium-range-order (MRO)". The MRO structure can be observed only under suitable defocusing conditions of the objective lens in HREM. A clear imaging of the MRO structure is difficult in conventional TEMs, mainly due to the delocalization of the image, caused mainly by the spherical aberration of the objective lens and eventually by the chosen defocus. In the present study, we have examined MRO in a Pd-based bulk metallic glass (Pd(40)Ni(40)P(20)) using a high-resolution TEM (acceleration voltage 200 kV) fitted with a spherical aberration constant corrector (Cs corrector) for aberration correction. We found that when Cs was close to zero and defocus values were near the Gaussian focus, MRO regions with an FCC-Pd structure could be clearly observed with a low image disturbance. Under these conditions, the phase-contrast transfer function was understood to act as an ideal filter function, which distinctly selects specific lattice periods of the FCC-Pd clusters. The obtained atomic images of the glass structure including the FCC-Pd clusters are in good agreement with those expected from image simulation according to our amorphous structure model. In this study, we have demonstrated that the Cs-corrected HREM is a powerful tool to directly image locally ordered structures in metallic glasses. PMID:16872747

  4. Cross-linking of hen egg white lysozyme by microbial transglutaminase under high hydrostatic pressure: localization of reactive amino acid side chains.

    PubMed

    Schuh, Susanne; Schwarzenbolz, Uwe; Henle, Thomas

    2010-12-22

    After incubation of hen egg white lysozyme (HEWL) with microbial transglutaminase (mTG) under high pressure (400-600 MPa for 30 min at 40 °C), the formation of HEWL oligomers was observed via SDS electrophoresis. At atmospheric pressure, HEWL represents no substrate for mTG. Likewise, enzymatic treatment following a pretreatment with high pressure did not lead to oligomerization. Reactive amino acid side chains were identified by peptide mapping after tryptic digestion using RP-HPLC with ESI-TOF-MS. Isopeptide-containing peptide fragments were found only in HEWL samples simultaneously treated with enzyme and pressure. It was found that mTG exclusively cross-links HEWL under high pressure by formation of an isopeptide between lysine at position 1 and glutamine at position 121 in the peptide chain. Therefore, a pressure-induced partial and reversible unfolding of the protein with exposure of lysine and glutamine side chains has to occur, resulting in a site-directed oligomerization of HEWL by mTG. The enzymatic modification of HEWL by mTG under high pressure offers interesting perspectives for further functionalization reactions. PMID:21087031

  5. A unified statistical model to support local sequence order independent similarity searching for ligand-binding sites and its application to genome-based drug discovery

    PubMed Central

    Xie, Lei; Xie, Li; Bourne, Philip E.

    2009-01-01

    Functional relationships between proteins that do not share global structure similarity can be established by detecting their ligand-binding-site similarity. For a large-scale comparison, it is critical to accurately and efficiently assess the statistical significance of this similarity. Here, we report an efficient statistical model that supports local sequence order independent ligand–binding-site similarity searching. Most existing statistical models only take into account the matching vertices between two sites that are defined by a fixed number of points. In reality, the boundary of the binding site is not known or is dependent on the bound ligand making these approaches limited. To address these shortcomings and to perform binding-site mapping on a genome-wide scale, we developed a sequence-order independent profile–profile alignment (SOIPPA) algorithm that is able to detect local similarity between unknown binding sites a priori. The SOIPPA scoring integrates geometric, evolutionary and physical information into a unified framework. However, this imposes a significant challenge in assessing the statistical significance of the similarity because the conventional probability model that is based on fixed-point matching cannot be applied. Here we find that scores for binding-site matching by SOIPPA follow an extreme value distribution (EVD). Benchmark studies show that the EVD model performs at least two-orders faster and is more accurate than the non-parametric statistical method in the previous SOIPPA version. Efficient statistical analysis makes it possible to apply SOIPPA to genome-based drug discovery. Consequently, we have applied the approach to the structural genome of Mycobacterium tuberculosis to construct a protein–ligand interaction network. The network reveals highly connected proteins, which represent suitable targets for promiscuous drugs. Contact: lxie@sdsc.edu PMID:19478004

  6. 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.

  7. A global-local higher order theory including interlaminar stress continuity and C0 plate bending element for cross-ply laminated composite plates

    NASA Astrophysics Data System (ADS)

    Zhen, Wu; Wanji, Chen

    2010-04-01

    A C0-type global-local higher order theory including interlaminar stress continuity is proposed for the cross-ply laminated composite and sandwich plates in this paper, which is able to a priori satisfy the continuity conditions of transverse shear stresses at interfaces. Moreover, total number of unknowns involved in the model is independent of number of layers. Compared to other higher-order theories satisfying the continuity conditions of transverse shear stresses at interfaces, merit of the proposed model is that the first derivatives of transverse displacement w have been taken out from the in-plane displacement fields, so that the C0 interpolation functions is only required during its finite element implementation. To verify the present model, a C0 three-node triangular element is used for bending analysis of laminated composite and sandwich plates. It ought to be shown that all variables involved in present model are discretized by only using linear interpolation functions within an element. Numerical results show that the C0 plate element based on the present theory may accurately calculate transverse shear stresses without any postprocessing, and the present results agree well with those obtained from the C1-type higher order theory. Compared with the C1 plate bending element, the present finite element is simple, convenient to use and accurate enough.

  8. Respiratory chain supercomplexes.

    PubMed

    Schägger, H

    2001-01-01

    Respiratory chain supercomplexes have been isolated from mammalian and yeast mitochondria, and bacterial membranes. Functional roles of respiratory chain supercomplexes are catalytic enhancement, substrate channelling, and stabilization of complex I by complex III in mammalian cells. Bacterial supercomplexes are characterized by their relatively high detergent-stability compared to yeast or mammalian supercomplexes that are stable to sonication. The mobility of substrate cytochrome c increases in the order bacterial, yeast, and mammalian respiratory chain. In bacterial supercomplexes, the electron transfer between complexes III and IV involves movement of the mobile head of a tightly bound cytochrome c, whereas the yeast S. cerevisiae seems to use substrate channelling of a mobile cytochrome c, and mammalian respiratory chains have been described to use a cytochrome c pool. Dimeric ATP synthase seems to be specific for mitochondrial OXPHOS systems. Monomeric complex V was found in Acetobacterium woodii and Paracoccus denitrificans. PMID:11798023

  9. Natural gas leak location with K-L divergence-based adaptive selection of Ensemble Local Mean Decomposition components and high-order ambiguity function

    NASA Astrophysics Data System (ADS)

    Sun, Jiedi; Xiao, Qiyang; Wen, Jiangtao; Zhang, Ying

    2015-07-01

    In this study, a time-delay estimation method based on Ensemble Local Mean Decomposition (ELMD) method and high-order ambiguity function (HAF) is proposed for locating natural gas pipeline leaks. The leakage signals were decomposed using ELMD, and numerous production functions (PFs) were obtained. An adaptive selection method based on Kullback-Leibler (K-L) divergence was proposed to process these PF components and choose the characteristic PFs that contain most of the leakage information. The HAF was employed to analyze the instantaneous parameters of the characteristic PFs and calculate the difference in arrival time of characteristic frequencies. From the time difference and the signal propagation speed, the natural gas pipeline leakage location can be determined. The experiment results show that the proposed method can locate leaks with higher accuracy than cross-correlation method.

  10. The effect of local ordering in a system of defects in weakly doped KTaO3: Dielectric anomalies and their origin

    NASA Astrophysics Data System (ADS)

    Trepakov, V.; Smutný, F.; Vikhnin, V.; Bursian, V.; Sochava, L.; Jastrabík, L.; Syrnikov, P.

    1995-12-01

    The temperature-frequency behaviour of the permittivity ??(T,f) and tgδ(T,f) (20?300 K, 120 Hz?9 MHz), EPR, optical absorption and luminescence of KTaO3 single crystals, pure and with Li 0.1; Cr 0.02; Cu 3; Fe 1; Li 0.1 + Cr 0.1, and Li 0.1 + Cr 0.1 + Cu 0.02 wt.%, were studied. Below 70 K, in all the doped samples, dielectric dispersion occurs, with tgδ(T) maxima obeying Arrhenius law. This is associated with a local ordering in dipole-dipole clusters (which contain reorienting defects of various kind) with correlations due to interactions via the TO-soft mode.

  11. Local spin dynamics at low temperature in the slowly relaxing molecular chain [Dy(hfac)3{NIT(C6H4OPh)}]: A μ+ spin relaxation study

    NASA Astrophysics Data System (ADS)

    Arosio, Paolo; Corti, Maurizio; Mariani, Manuel; Orsini, Francesco; Bogani, Lapo; Caneschi, Andrea; Lago, Jorge; Lascialfari, Alessandro

    2015-05-01

    The spin dynamics of the molecular magnetic chain [Dy(hfac)3{NIT(C6H4OPh)}] were investigated by means of the Muon Spin Relaxation (μ+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)3{NIT(C6H4OPh)}] have been studied by measuring the magnetization vs. temperature at different applied magnetic fields (H = 5, 3500, and 16500 Oe) and by performing μ+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 λinterm(T), associated with the intermediate relaxing component. The experimental λinterm(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 = τ0 exp(Δ/kBT), 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.

  12. 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.

  13. 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

  14. Coexistence of coil and globule domains within a single confined DNA chain

    PubMed Central

    Sung, Baeckkyoung; Leforestier, Amélie; Livolant, Françoise

    2016-01-01

    The highly charged DNA chain may be either in an extended conformation, the coil, or condensed into a highly dense and ordered structure, the toroid. The transition, also called collapse of the chain, can be triggered in different ways, for example by changing the ionic conditions of the solution. We observe individual DNA molecules one by one, kept separated and confined inside a protein shell (the envelope of a bacterial virus, 80 nm in diameter). For subcritical concentrations of spermine (4+), part of the DNA is condensed and organized in a toroid and the other part of the chain remains uncondensed around. Two states coexist along the same DNA chain. These ‘hairy’ globules are imaged by cryo-electron microscopy. We describe the global conformation of the chain and the local ordering of DNA segments inside the toroid. PMID:26704970

  15. 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.

  16. 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})

  17. Time Evolution of Two Ring Dust Chains

    NASA Astrophysics Data System (ADS)

    Theisen, W. L.

    2015-12-01

    A strongly coupled two-ring dust chain of micron sized particles will regularly form in a R-F generated plasma under the proper conditions. When the rings are in a high energy state the dynamics of the particles is dominated by random thermal motions. As the energy of the system is reduced the particles eventually settle into two dimensional dust chains. The time evolution of these particles from high energy random thermal motion to regular lattice structures under rapid cooling conditions has been investigated using motion tracking techniques. As the system cools, the dust particles shift and rotate in a two-dimensional plane in order to achieve an equilibrium position. Analysis shows that most particle shifts are local involving only a few particles, though some adjustments are global and involve most of the particles in the cluster. Laser induced acoustic (longitudinal) waves have also been observed in the two ring system and the dispersion relation is compared to theory.

  18. Dark solitonic interaction and conservation laws for a higher-order (2 + 1) -dimensional nonlinear Schrödinger-type equation in a Heisenberg ferromagnetic spin chain with bilinear and biquadratic interaction

    NASA Astrophysics Data System (ADS)

    Wang, Qi-Min; Gao, Yi-Tian; Su, Chuan-Qi; Mao, Bing-Qing; Gao, Zhe; Yang, Jin-Wei

    2015-12-01

    In this paper, a higher-order (2 + 1) -dimensional nonlinear Schrödinger-type equation is investigated, which describes the nonlinear spin dynamics of the (2 + 1) -dimensional Heisenberg ferromagnetic spin chain with bilinear and biquadratic interaction. Lax pair and infinite-number conservation laws are constructed, which could prove the existence of the multi-soliton solutions. Via the auxiliary function, bilinear forms and dark-soliton solutions are derived. Properties and interaction patterns for the dark solitons are investigated: (i) Effects on the dark solitons arising from the bilinear interaction, biquadratic interaction and lattice parameter are discussed. (ii) Through the asymptotic analysis, elastic and inelastic interaction between the two solitons is discussed analytically and graphically, respectively. Due to the elastic interaction, amplitudes and velocities of the two dark solitons remain unchanged with the distortion of the interaction area, except for certain phase shifts. However, in virtue of the inelastic interaction, amplitudes of the dark solitons reduce to zero, without the distortion. (iii) Elastic interaction among the three dark solitons is investigated, which implies that the properties of the elastic interaction among the three are similar to that between the two, except for the more complicated distortion. Inelastic-elastic interaction is also investigated, which implies that the interaction between the inelastic region and the dark soliton is elastic. (iv) Linear stability analysis is proposed, which is used to analyze the properties of modulation instability and proves that the dark solitons are modulationally stable.

  19. Nuclear magnetic resonance secondary shifts of a light-harvesting 2 complex reveal local backbone perturbations induced by its higher-order interactions.

    PubMed

    Pandit, Anjali; Wawrzyniak, Piotr K; van Gammeren, Adriaan J; Buda, Francesco; Ganapathy, Swapna; de Groot, Huub J M

    2010-01-26

    Protein nuclear magnetic resonance (NMR) secondary chemical shifts are widely used to predict the secondary structure, and in solid-state NMR, they are often the only unambiguous structural parameters available. However, the employed prediction methods are empirical in nature, relying on the assumption that secondary shifts are only affected by shielding effects of neighboring atoms. We analyzed the secondary shifts of a photosynthetic membrane protein with a high density of chromophores and very tight packing, the light-harvesting 2 (LH2) complex of Rhodopseudomonas acidophila. A relation was found between secondary shift anomalies and protein-protein or pigment-protein tertiary and quaternary contacts. For several residues, including the bacteriochlorophyll-coordinating histidines (alphaH31 and betaH30) and the phenylalanine alphaF41 that has strongly twisted C(b)-C(a)-C and C(a)-C-N conformations in the LH2 crystal structure, the perturbing effects on the backbone chemical shifts were tested by density functional theory (DFT) calculations. We propose that higher-order interactions in the tightly packed complex can induce localized perturbations of the backbone conformation and electronic structure, related to functional pigment-protein or protein-protein interactions. PMID:19954238

  20. 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.

  1. 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.

  2. Understanding the role of the local structure in the second order stuctural phase transition of La{sub 2-x}A{sub x}CuO{sub 4} (A = Ba,Sr)

    SciTech Connect

    Bozin, E.S.; Billinge, S.J.L.; Kwei, G.H.

    1998-04-01

    We have studied the local atomic structure of La{sub 2-x}A{sub x}CuO{sub 4} (A=Ba, Sr) through the high-temperature tetragonal (HTT) to low temperature orthorhombic (LTO) structural phase transition using the atomic pair distribution function technique. Although long-range ordered tilts disappear in the average structure, we show that significant local tilts persist. We propose an order-disorder model which reconciles both the local and long-range structural observations.

  3. Bibliometric Application of Markov Chains.

    ERIC Educational Resources Information Center

    Pao, Miranda Lee; McCreery, Laurie

    1986-01-01

    A rudimentary description of Markov Chains is presented in order to introduce its use to describe and to predict authors' movements among subareas of the discipline of ethnomusicology. Other possible applications are suggested. (Author)

  4. Compliant random fields in gels formed from side-chain liquid crystalline polymers

    NASA Astrophysics Data System (ADS)

    Goldbart, Paul; Ye, Fangfu; Lu, Bing; Xing, Xiangjun

    2013-03-01

    Localized polymer-chain backbones in gels formed from side-chain liquid crystalline polymers serve to create random fields that induce local orientational order of the nematogenic pendants of the side chains. These random fields differ, however, from conventional ones, in that they are compliant, and thus themselves undergo thermal fluctuations. We develop a free energy that describes local nematic ordering in presence of such compliant random fields. In particular, we show that, as a result of this compliance, the free energy has a qualitatively new structure, unattainable via truly static random fields. We discuss the physical implications this free energy, focusing on the consequences of the compliant nature of the random fields.

  5. Asymmetric Magnon Excitation by Spontaneous Toroidal Ordering

    NASA Astrophysics Data System (ADS)

    Hayami, Satoru; Kusunose, Hiroaki; Motome, Yukitoshi

    2016-05-01

    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. The implications regarding candidate materials for asymmetric magnon excitations are presented.

  6. Structural and electronic control of the metal to insulator transition and local orderings in the θ-(BEDT-TTF)2X organic conductors.

    PubMed

    Alemany, Pere; Pouget, Jean-Paul; Canadell, Enric

    2015-11-25

    A first-principles density functional theory (DFT) study of [Formula: see text]-(BEDT-TTF)2X molecular conductors with X  =  I3, CsCo(SCN)4 (ambient pressure, 7.5 kbar and 10 kbar), CsZn(SCN)4, TlCo(SCN)4, RbCo(SCN)4 and RbZn(SCN)4 (220 K and 90 K) is reported. It is shown that these salts exhibit three different types of band structure each of them associated with a different physical behavior. In contrast with previous proposals it is found that the key electronic parameter behind the differences in the band structures is the intrastack transfer integral, t c . A new mechanism for the metal to insulator transition in the [Formula: see text]-(BEDT-TTF)2MM'(SCN)4 ([Formula: see text], Tl; [Formula: see text], Co) salts is proposed, where an order-disorder structural transition of the ethylenedithio groups doubling the periodicity along the stack direction drives the system into an electronically pseudo-1D system along the interstack direction that is subject to a 4k F charge localization of holes. The structural rearrangement is such that the holes are not distributed equally between the two donors; the larger hole density is associated with the B donors which establish the strongest hydrogen bonds with the anion layers. A detailed microscopic description of how disorder of the ethylenedithio groups, the θ dihedral angle and the electronic structure intermingle and lead to the unusual phase diagram of these salts is presented. In this framework the role of pressure and uniaxial strain in controlling the physical behavior of these salts is discussed. PMID:26510211

  7. Structural and electronic control of the metal to insulator transition and local orderings in the θ-(BEDT-TTF)2X organic conductors

    NASA Astrophysics Data System (ADS)

    Alemany, Pere; Pouget, Jean-Paul; Canadell, Enric

    2015-11-01

    A first-principles density functional theory (DFT) study of θ -(BEDT-TTF)2X molecular conductors with X  =  I3, CsCo(SCN)4 (ambient pressure, 7.5 kbar and 10 kbar), CsZn(SCN)4, TlCo(SCN)4, RbCo(SCN)4 and RbZn(SCN)4 (220 K and 90 K) is reported. It is shown that these salts exhibit three different types of band structure each of them associated with a different physical behavior. In contrast with previous proposals it is found that the key electronic parameter behind the differences in the band structures is the intrastack transfer integral, t c . A new mechanism for the metal to insulator transition in the θ -(BEDT-TTF)2MM‧(SCN)4 (\\text{M}=\\text{Rb} , Tl; {{\\text{M}}\\prime}=\\text{Zn} , Co) salts is proposed, where an order-disorder structural transition of the ethylenedithio groups doubling the periodicity along the stack direction drives the system into an electronically pseudo-1D system along the interstack direction that is subject to a 4k F charge localization of holes. The structural rearrangement is such that the holes are not distributed equally between the two donors; the larger hole density is associated with the B donors which establish the strongest hydrogen bonds with the anion layers. A detailed microscopic description of how disorder of the ethylenedithio groups, the θ dihedral angle and the electronic structure intermingle and lead to the unusual phase diagram of these salts is presented. In this framework the role of pressure and uniaxial strain in controlling the physical behavior of these salts is discussed.

  8. Chain networking revealed by molecular dynamics simulation

    NASA Astrophysics Data System (ADS)

    Zheng, Yexin; Tsige, Mesfin; Wang, Shi-Qing

    Based on Kremer-Grest model for entangled polymer melts, we demonstrate how the response of a polymer glass depends critically on the chain length. After quenching two melts of very different chain lengths (350 beads per chain and 30 beads per chain) into deeply glassy states, we subject them to uniaxial extension. Our MD simulations show that the glass of long chains undergoes stable necking after yielding whereas the system of short chains is unable to neck and breaks up after strain localization. During ductile extension of the polymer glass made of long chain significant chain tension builds up in the load-bearing strands (LBSs). Further analysis is expected to reveal evidence of activation of the primary structure during post-yield extension. These results lend support to the recent molecular model 1 and are the simulations to demonstrate the role of chain networking. This work is supported, in part, by a NSF Grant (DMR-EAGER-1444859)

  9. Structural and metamorphic evidence of local extension along the Vivero fault coeval with bulk crustal shortening in the Variscan chain (NW Spain)

    NASA Astrophysics Data System (ADS)

    Martínez, F. J.; Carreras, J.; Arboleya, M. L.; Dietsch, C.

    1996-01-01

    The Vivero fault is a W-dipping, N-S-striking ductile shear zone separating the Ollo de Sapo antiform in its western hangingwall and the Lugo dome in its eastern footwall. Two stages of deformation ( F1 and F2) produced nearly coaxial folds with sub-horizontal axes. A crenulation cleavage S2 transposes an older S1. Three sets of shear bands in the hangingwall define a pervasive fabric consistent with an E-W bulk shortening perpendicular to a composite S1-2 foliation and NNE-stretching parallel to L2. The Vivero fault zone is marked by a mylonitic foliation with a steeply NW-plunging stretching lineation and extensional crenulation cleavage (ECC) indicating normal slip. In the vicinity of the fault, sub-horizontal NNE-trending F3 folds, with a crenulation cleavage S3, deform earlier-formed fabrics, including a mylonitic foliation. Pressure-temperature conditions obtained from mineral assemblages on both sides of the Vivero fault yield a minimum throw of 5.5 km. Andalusite-bearing pelite in the hangingwall was infolded by an F2 synform into the kyanite field at 450-500°C. The eastern edge of these rocks was later accreted to the footwall and heated to andalusite-staurolite conditions at ˜600°C. Slip on the Vivero and Valdoviño faults is kinematically related. East-west shortening during F2 involved folding and sinistral strike-slip on the Valdoviño fault which induced local extension along the newly generated Vivero fault. Synkinematic emplacement of granitoids along the Vivero fault is favoured by extension. Coeval slip on both faults took place during the later stages of F2 folding. Geometrical constraints caused northwards escape of the crustal block bounded by the Valdoviño and Vivero faults, recorded by NNE-stretching defined by L2.

  10. Food Chain Security and Vulnerability

    NASA Astrophysics Data System (ADS)

    Brunet, Sébastien; Delvenne, Pierre; Claisse, Frédéric

    In our contemporary societies, the food chain could be defined as a macro-technical system, which depends on a wide variety of actors and risks analysis methods. In this contribution, risks related to the food chain are defined in terms of "modern risks" (Beck 1992). The whole national economic sector of food production/distribution is vulnerable to a local accident, which can affect the functioning of food chain, the export programs and even the political system. Such a complex socio-technical environment is undoubtedly vulnerable to intentional act such as terrorism.

  11. 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…

  12. Dynamics of a truncated prion protein, PrP(113-231), from (15)N NMR relaxation: order parameters calculated and slow conformational fluctuations localized to a distinct region.

    PubMed

    O'Sullivan, Denis B D; Jones, Christopher E; Abdelraheim, Salama R; Brazier, Marcus W; Toms, Harold; Brown, David R; Viles, John H

    2009-02-01

    Prion diseases are associated with the misfolding of the prion protein (PrP(C)) from a largely alpha-helical isoform to a beta-sheet rich oligomer (PrP(Sc)). Flexibility of the polypeptide could contribute to the ability of PrP(C) to undergo the conformational rearrangement during PrP(C)-PrP(Sc) interactions, which then leads to the misfolded isoform. We have therefore examined the molecular motions of mouse PrP(C), residues 113-231, in solution, using (15)N NMR relaxation measurements. A truncated fragment has been used to eliminate the effect of the 90-residue unstructured tail of PrP(C) so the dynamics of the structured domain can be studied in isolation. (15)N longitudinal (T(1)) and transverse relaxation (T(2)) times as well as the proton-nitrogen nuclear Overhauser effects have been used to calculate the spectral density at three frequencies, 0, omega(N,) and 0.87omega(H). Spectral densities at each residue indicate various time-scale motions of the main-chain. Even within the structured domain of PrP(C), a diverse range of motions are observed. We find that removal of the tail increases T(2) relaxation times significantly indicating that the tail is responsible for shortening of T(2) times in full-length PrP(C). The truncated fragment of PrP has facilitated the determination of meaningful order parameters (S(2)) from the relaxation data and shows for the first time that all three helices in PrP(C) have similar rigidity. Slow conformational fluctuations of mouse PrP(C) are localized to a distinct region that involves residues 171 and 172. Interestingly, residues 170-175 have been identified as a segment within PrP that will form a steric zipper, believed to be the fundamental amyloid unit. The flexibility within these residues could facilitate the PrP(C)-PrP(Sc) recognition process during fibril elongation. PMID:19173221

  13. Quantum coherence and uncertainty in the anisotropic XY chain

    NASA Astrophysics Data System (ADS)

    Karpat, G.; ćakmak, B.; Fanchini, F. F.

    2014-09-01

    We explore the local quantum coherence and the local quantum uncertainty, based on Wigner-Yanase skew information, in the ground state of the anisotropic spin-1/2 XY chain in a transverse magnetic field. We show that the skew information, as a figure of merit, supplies the necessary information to reveal the occurrence of the second-order phase transition and the completely factorized ground state in the XY model. Additionally, in the same context, we also discuss the usefulness of a simple experimentally friendly lower bound of local quantum coherence. Furthermore, we demonstrate how the connection between the appearance of nonanalyticities in the local quantum uncertainty of the ground state and the quantum phase transitions does not hold in general, by providing explicit examples of the situation. Lastly, we discuss the ability of the local quantum coherence to accurately estimate the critical point of the phase transition, and we investigate the robustness of the factorization phenomenon at low temperatures.

  14. 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.

  15. Folding of polymer chains with short-range binormal interactions

    NASA Astrophysics Data System (ADS)

    Craig, A.; Terentjev, E. M.

    2006-05-01

    We study the structure of chains which have anisotropic short-range contact interactions that depend on the alignment of the binormal vectors of chain segments. This represents a crude model of hydrogen bonding or 'stacking' interactions out of the plane of curvature. The polymers are treated as ribbon-like semi-flexible chains, where the plane of the ribbon is determined by the local binormal. We show that with dipole-dipole interactions between the binormals of contacting chain segments, mean-field theory predicts a first-order transition to a binormally aligned state. We describe the onset of this transition as a function of the temperature-dependent parameters that govern the chain stiffness and the strength of the binormal interaction, as well as the binormal alignment's coupling to chain collapse. We also examine a metastable state governing the folding kinetics. Finally, we discuss the possible mesoscopic structure of the aligned phase, and application of our model to secondary structure motifs like β-sheets and α-helices, as well as composite structures like β-(amyloid) fibrils.

  16. 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?

    PubMed

    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

    2016-04-01

    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. PMID:26960547

  17. 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.

  18. GPS Monitoring of Ionospheric TEC Over the Area of Thessaliniki in Order to Detect Disturbances Related to the Local Tectonic Activity

    NASA Astrophysics Data System (ADS)

    Contadakis, M. E.; Arambelos, D.; Asteriadis, G.; Pikridas, Ch.; Spatalas, S.

    2004-04-01

    Atmospheric and underground explosions as well as shallow earthquakes producing strong vertical ground displacement, are known to produce pressure waves (e.g. Calais and Minster 1995) that propagates at infrasonic speeds in the atmosphere. At ionospheric altitudes these waves are coupled to ionospheric gravity waves and induce variations in the ionospheric electron density. On the other hand local lithospheric density variations, produced by the local tectonic activity during the earthquake preparation period, affect the local gravity field and consequently the overlying atmospheric and ionospheric density. This fact is reflected in the presence of exalting on atmospheric tide parameters (e.g. Arabelos et al. 2003, Contadakis et al. 2004) and on LF radio signals (Biagi et al. 2003). That is the lithospheric near surface tectonic activity results in local pre-, co- and post-seismic disturbances on the ionospheric Total Electronic Content. There for a program for the monitoring of TEC over the area of Thessaloniki in relation with the local seismic activity was initiated, using the data of the GPS permanent station of the Department of Surveying and Geodesy, University of Thessaloniki. In this paper the organizing of the observations and the method of analysis are presented and the first results of the observed ionospheric TEC variations in relation with the weak local seismic activity are being discussed.

  19. Bubble propagation in a helicoidal molecular chain

    NASA Astrophysics Data System (ADS)

    Campa, Alessandro

    2001-02-01

    We study the propagation of very large amplitude localized excitations in a model of DNA that takes explicitly into account the helicoidal structure. These excitations represent the ``transcription bubble,'' where the hydrogen bonds between complementary bases are disrupted, allowing access to the genetic code. We propose these kinds of excitations in alternative to kinks and breathers. The model has been introduced by Barbi et al. [Phys. Lett. A 253, 358 (1999)], and up to now it has been used to study on the one hand low amplitude breather solutions, and on the other hand the DNA melting transition. We extend the model to include the case of heterogeneous chains, in order to get closer to a description of real DNA; in fact, the Morse potential representing the interaction between complementary bases has two possible depths, one for A-T and one for G-C base pairs. We first compute the equilibrium configurations of a chain with a degree of uncoiling, and we find that a static bubble is among them; then we show, by molecular dynamics simulations, that these bubbles, once generated, can move along the chain. We find that also in the most unfavorable case, that of a heterogeneous DNA in the presence of thermal noise, the excitation can travel for well more than 1000 base pairs.

  20. Chain Release Behavior of Gellan Gels

    NASA Astrophysics Data System (ADS)

    Hossain, Khandker S.; Nishinari, Katsuyoshi

    The chain release behavior from gellan gels was studied by immersing the gel into water and monitoring the mass loss as a function of time. Concentration of released gellan in the external solution was determined for gels of different sizes using phenol-sulfuric acid method. The chain release process became faster with increasing total surface area and volume. However the concentration of released chain normalized by surface area and volume suggests that the chain release itself is governed not only by the ionic effect and the amount of unassociated chains in gel but other factors such as osmotic pressure may play an important role on the chain release from the gels. The diffusion coefficient was estimated from the chain release process which is in the same order of magnitude reported for an isolated gellan chain by light scattering. Rheological measurements also suggest that the unassociated gellan chains are released out when immersed in pure water while unassociated chains are restricted to release out when immersed in salt solution due to the intrusion of cations which is responsible for further association of the unassociated gellan chains being in agreement with the previously published results. The elastic modulus of gels was increased by immersion of gels in water and in salt solutions, which can be attributed as the stiffening of network chains due to gel swelling and the conversion from free and unassociated chains into network chains, respectively, leading to an increase in elastic modulus with time.

  1. Crater Chains

    NASA Technical Reports Server (NTRS)

    2003-01-01

    [figure removed for brevity, see original site]

    The large crater at the top of this THEMIS visible image has several other craters inside of it. Most noticeable are the craters that form a 'chain' on the southern wall of the large crater. These craters are a wonderful example of secondary impacts. They were formed when large blocks of ejecta from an impact crashed back down onto the surface of Mars. Secondaries often form radial patterns around the impact crater that generated them, allowing researchers to trace them back to their origin.

    Note: this THEMIS visual image has not been radiometrically nor geometrically calibrated for this preliminary release. An empirical correction has been performed to remove instrumental effects. A linear shift has been applied in the cross-track and down-track direction to approximate spacecraft and planetary motion. Fully calibrated and geometrically projected images will be released through the Planetary Data System in accordance with Project policies at a later time.

    NASA's Jet Propulsion Laboratory manages the 2001 Mars Odyssey mission for NASA's Office of Space Science, Washington, D.C. The Thermal Emission Imaging System (THEMIS) was developed by Arizona State University, Tempe, in collaboration with Raytheon Santa Barbara Remote Sensing. The THEMIS investigation is led by Dr. Philip Christensen at Arizona State University. Lockheed Martin Astronautics, Denver, is the prime contractor for the Odyssey project, and developed and built the orbiter. Mission operations are conducted jointly from Lockheed Martin and from JPL, a division of the California Institute of Technology in Pasadena.

    Image information: VIS instrument. Latitude 19.3, Longitude 347.5 East (12.5 West). 19 meter/pixel resolution.

  2. Optical spin Hall effects in plasmonic chains.

    PubMed

    Shitrit, Nir; Bretner, Itay; Gorodetski, Yuri; Kleiner, Vladimir; Hasman, Erez

    2011-05-11

    Observation of optical spin Hall effects (OSHEs) manifested by a spin-dependent momentum redirection is presented. The effect occurring solely as a result of the curvature of the coupled localized plasmonic chain is regarded as the locally isotropic OSHE, while the locally anisotropic OSHE arises from the interaction between the optical spin and the local anisotropy of the plasmonic mode rotating along the chain. A wavefront phase dislocation was observed in a circular curvature, in which the dislocation strength was enhanced by the locally anisotropic effect. PMID:21513279

  3. 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

  4. Chemical order and local structure of the lead-free relaxor ferroelectric Na{sub 1/2}Bi{sub 1/2}TiO{sub 3}

    SciTech Connect

    Groeting, Melanie; Hayn, Silke; Albe, Karsten

    2011-08-15

    The A-site mixed perovskite sodium bismuth titanate (Na{sub 1/2}Bi{sub 1/2})TiO{sub 3} (NBT) is investigated by means of first-principles calculations based on density functional theory. By studying different geometries with varying occupations of the A-site, the influence of chemical order on the thermodynamic stability and local structure is explored. We find that the hybridization of Bi 6sp with O 2p-states leads to stereochemically active Bi{sup 3+} lone pairs and increases the stability of structures with high Bi concentrations in {l_brace}001{r_brace}-planes. This goes along with displacive disorder on the oxygen sublattice, which up to now has been neglected in experimental studies. The calculated ordering energies are, however, small as compared to the thermal energy and therefore only short-range chemical order can be expected in experiments. Thus, it is conceivable that chemically ordered local areas can act as nucleation sites for polar nano-regions, which would explain the experimentally observed relaxor behavior of NBT. - Graphical abstract: First-principles calculations give relative stabilities of different chemically ordered structures. The results suggest a new model for the local structure of Na{sub 1/2}Bi{sub 1/2}TiO{sub 3} with 001-ordered nano-regions embedded in a chemically disordered matrix. Chemical order/disorder additionally induces displacive disorder within the oxygen sublattice. Highlights: > Lead-free relaxor ferroelectric Na{sub 1/2}Bi{sub 1/2}TiO{sub 3} is studied by ab initio-calculations. > Structural relaxations in the oxygen sublattice are decisive for relative stabilities. > Chemical environment of oxygen determines relaxation ability. > Bi 6s{sup 2} lone pair formation is the driving force for relaxation. > New structure model: Chemically 001-ordered nano-regions embedded in disordered matrix.

  5. Renormalization-group methods for the spectra of disordered chains

    NASA Astrophysics Data System (ADS)

    Robbins, Mark O.; Koiller, Belita

    1983-06-01

    A family of real-space renormalization techniques for calculating the Green's functions of disordered chains is developed and explored. The techniques are based on a recently proposed renormalization method which is rederived here and shown to be equivalent to a virtual-crystal approximation on a renormalized Hamiltonian. The derivation suggests how other conventional alloy methods can be coupled to the renormalization concept. Various examples are discussed. Short-range order in the occupation of alloy sites and very general disorder in the Hamiltonian-diagonal, off-diagonal, and environmental-are readily incorporated. The techniques are exact in the limits of high and low concentration and of complete short-range order and for the Lloyd model. All states are found to be localized, in agreement with exact treatments. Results for the alloy density of states are presented for various cases and compared to numerical simulations on long chains (105 atoms).

  6. Determinants of integrated health care development: chains of care in Sweden.

    PubMed

    Ahgren, Bengt; Axelsson, Runo

    2007-01-01

    Local health care in Sweden is an emerging form of integrated care, linked together by chains of care. Experiences show, however, that the development of chains of care is making slow progress. In order to study the factors behind this development, an embedded multiple-case study design was chosen. The study compared six health authorities in Sweden, three with successful and three with unsuccessful chain of care development. Three major determinants of integrated health care development were identified: professional dedication, legitimacy and confidence. In more detail, space for prime movers and trust between participants were crucial success factors, while top-down approaches targeting at the same time a change of management systems were negative for the development of chains of care. Resistance from the body of physicians was a serious obstacle to such a development. Local health care depends on developed chains of care, but it seems that health care managers do not have the management systems necessary to run these clinical networks, mainly due to a lack of acceptance from the medical profession. This is an impossible situation in the long run, since the number of chains of care is likely to increase as a result of the emerging local health care. PMID:17623356

  7. Magnetic ordering, spin waves, and Haldane-gap excitations in (Nd{sub x}Y{sub 1{minus}x}){sub 2}BaNiO{sub 5} linear-chain mixed-spin antiferromagnets

    SciTech Connect

    Yokoo, T.; Raymond, S.; Zheludev, A.; Maslov, S.; Ressouche, E.; Nakamura, M.; Akimitsu, J.

    1998-12-01

    Linear-chain nickelates with the composition (Nd{sub x}Y{sub 1{minus}x}){sub 2}BaNiO{sub 5} (x=1, x=0.75, x=0.5, and x=0.25) are studied in a series of neutron-scattering experiments. Powder diffraction is used to determine the temperature dependence of the magnetic structure in all four systems. Single-crystal inelastic neutron scattering is employed to investigate the temperature dependence of the Haldane-gap excitations and low-energy spin waves in the x=1 compound Nd{sub 2}BaNiO{sub 5}. The results of these experiments are discussed in the context of the {open_quotes}Haldane chain in a staggered field{close_quotes} model for R{sub 2}BaNiO{sub 5} systems, and quantitative agreement with theory is obtained. {copyright} {ital 1998} {ital The American Physical Society}

  8. Disorder and order in unfolded and disordered peptides and proteins: a view derived from tripeptide conformational analysis. II. Tripeptides with short side chains populating asx and β-type like turn conformations.

    PubMed

    Rybka, Karin; Toal, Siobhan E; Verbaro, Daniel J; Mathieu, Daniel; Schwalbe, Harald; Schweitzer-Stenner, Reinhard

    2013-06-01

    In the preceding paper, we found that ensembles of tripeptides with long or bulky chains can include up to 20% of various turns. Here, we determine the structural and thermodynamic characteristics of GxG peptides with short polar and/or ionizable central residues (D, N, C), whose conformational distributions exhibit higher than average percentage (>20%) of turn conformations. To probe the side-chain conformations of these peptides, we determined the (3)J(H(α),H(β)) coupling constants and derived the population of three rotamers with χ1 -angles of -60°, 180° and 60°, which were correlated with residue propensities by DFT-calculations. For protonated GDG, the rotamer distribution provides additional evidence for asx-turns. A comparison of vibrational spectra and NMR coupling constants of protonated GDG, ionized GDG, and the protonated aspartic acid dipeptide revealed that side chain protonation increases the pPII content at the expense of turn populations. The charged terminal groups, however, have negligible influence on the conformational properties of the central residue. Like protonated GDG, cationic GCG samples asx-turns to a significant extent. The temperature dependence of the UVCD spectra and (3)J(H(N)H(α)) constants suggest that the turn populations of GDG and GNG are practically temperature-independent, indicating enthalpic and entropic stabilization. The temperature-independent J-coupling and UVCD spectra of GNG require a three-state model. Our results indicate that short side chains with hydrogen bonding capability in GxG segments of proteins may serve as hinge regions for establishing compact structures of unfolded proteins and peptides. PMID:23229867

  9. 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. PMID:26117105

  10. Temporal and spatial order of events during the induction of cortical cell divisions in white clover by Rhizobium leguminosarum bv. trifolii inoculation or localized cytokinin addition.

    PubMed

    Mathesius, U; Charon, C; Rolfe, B G; Kondorosi, A; Crespi, M

    2000-06-01

    We examined the timing and location of several early root responses to Rhizobium leguminosarum bv. trifolii infection, compared with a localized addition of cytokinin in white clover, to study the role of cytokinin in early signaling during nodule initiation. Induction of ENOD40 expression by either rhizobia or cytokinin was similar in timing and location and occurred in nodule progenitor cells in the inner cortex. Inoculation of rhizobia in the mature root failed to induce ENOD40 expression and cortical cell divisions (ccd). Nitrate addition at levels repressing nodule formation inhibited ENOD40 induction by rhizobia but not by cytokinin. ENOD40 expression was not induced by auxin, an auxin transport inhibitor, or an ethylene precursor. In contrast to rhizobia, cytokinin addition was not sufficient to induce a modulation of the auxin flow, the induction of specific chalcone synthase genes, and the accumulation of fluorescent compounds associated with nodule initiation. However, cytokinin addition was sufficient for the localized induction of auxin-induced GH3 gene expression and the initiation of ccd. Our results suggest that rhizobia induce cytokinin-mediated events in parallel to changes in auxin-related responses during nodule initiation and support a role of ENOD40 in regulating ccd. We propose a model for the interactions of cytokinin with auxin, ENOD40, flavonoids, and nitrate during nodulation. PMID:10830261

  11. Memory for Serial Order.

    ERIC Educational Resources Information Center

    Lewandowsky, Stephan; Murdock, Bennet B., Jr.

    1989-01-01

    An extension to Murdock's Theory of Distributed Associative Memory, based on associative chaining between items, is presented. The extended theory is applied to several serial order phenomena, including serial list learning, delayed recall effects, partial report effects, and buildup and release from proactive interference. (TJH)

  12. Modeling of polypeptide chains as C alpha chains, C alpha chains with C beta, and C alpha chains with ellipsoidal lateral chains.

    PubMed

    Fogolari, F; Esposito, G; Viglino, P; Cattarinussi, S

    1996-03-01

    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

  13. Wigner-Yanase skew information and quantum phase transition in one-dimensional quantum spin-1/2 chains

    NASA Astrophysics Data System (ADS)

    Lei, Shuguo; Tong, Peiqing

    2016-04-01

    The quantum coherence based on Wigner-Yanase skew information and its relations with quantum phase transitions (QPTs) in one-dimensional quantum spin-1/2 chains are studied. Different from those at the critical point (CP) of the Ising transition in the transverse-field XY chain, the single-spin quantum coherence and the two-spin local σ ^z quantum coherence are extremal at the CP of the anisotropy transition, and the first-order derivatives of the two-spin local σ ^x and σ ^y quantum coherence have logarithmic divergence with the chain size. For the QPT between the gapped and gapless phases in the chain with three-spin interactions, however, no finite-size scaling behavior of the derivatives of quantum coherence is found.

  14. Nano-ordered surface morphologies by stereocomplexation of the enantiomeric polylactide chains: specific interactions of surface-immobilized poly(D-lactide) and poly(ethylene glycol)-poly(L-lactide) block copolymers.

    PubMed

    Nakajima, Maho; Nakajima, Hajime; Fujiwara, Tomoko; Kimura, Yoshiharu; Sasaki, Sono

    2014-11-25

    Both AB diblock and ABA triblock copolymers consisting of poly(L-lactide) (PLLA: A) and poly(ethylene glycol) (PEG: B) were deposited on a silicon surface on which poly(D-lactide) (PDLA) had been preimmobilized. The deposit of the diblock copolymer (PLLA-PEG) formed band structures similar to those observed when the same copolymer was directly deposited on the silicon surface. In contrast, the deposit of the triblock copolymer (PLLA-PEG-PLLA) formed many particulates scattering over the surface. When the PLLA-PEG deposit was subjected to water-soaking, the original band morphology was completely replaced by the particulate morphology that was identical to that of the PLLA-PEG-PLLA deposit. Their FT-IR analyses revealed that both copolymers had been bound through the stereocomplex (sc) formation between the preimmobilized PDLA chains and the PLLA blocks of the copolymers. Grazing-incidence small-angle X-ray scattering (GISAXS) also supported these surface morphologies. It was therefore evident that hydrophilic PEG chains can be immobilized on the PDLA-preimmobilized surface by the sc formation. PMID:25365934

  15. 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.

  16. Origins and implications of the ordering of oxygen vacancies and localized electrons on partially reduced CeO2(111)

    DOE PAGESBeta

    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. Spin Chains and Electron Transfer at Stepped Silicon Surfaces.

    PubMed

    Aulbach, J; Erwin, S C; Claessen, R; Schäfer, J

    2016-04-13

    High-index surfaces of silicon with adsorbed gold can reconstruct to form highly ordered linear step arrays. These steps take the form of a narrow strip of graphitic silicon. In some cases--specifically, for Si(553)-Au and Si(557)-Au--a large fraction of the silicon atoms at the exposed edge of this strip are known to be spin-polarized and charge-ordered along the edge. The periodicity of this charge ordering is always commensurate with the structural periodicity along the step edge and hence leads to highly ordered arrays of local magnetic moments that can be regarded as "spin chains." Here, we demonstrate theoretically as well as experimentally that the closely related Si(775)-Au surface has--despite its very similar overall structure--zero spin polarization at its step edge. Using a combination of density-functional theory and scanning tunneling microscopy, we propose an electron-counting model that accounts for these differences. The model also predicts that unintentional defects and intentional dopants can create local spin moments at Si(hhk)-Au step edges. We analyze in detail one of these predictions and verify it experimentally. This finding opens the door to using techniques of surface chemistry and atom manipulation to create and control silicon spin chains. PMID:26974012

  18. [Trophic chains in soil].

    PubMed

    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. PMID:25508107

  19. [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. PMID:25438576

  20. 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. PMID:20407173

  1. Adjusting the Chain Gear

    NASA Astrophysics Data System (ADS)

    Koloc, Z.; Korf, J.; Kavan, P.

    The adjustment (modification) deals with gear chains intermediating (transmitting) motion transfer between the sprocket wheels on parallel shafts. The purpose of the adjustments of chain gear is to remove the unwanted effects by using the chain guide on the links (sliding guide rail) ensuring a smooth fit of the chain rollers into the wheel tooth gap.

  2. Linear chains and chain-like fractals from electrostatic heteroaggregation.

    PubMed

    Kim, Anthony Y; Hauch, Kip D; Berg, John C; Martin, James E; Anderson, Robert A

    2003-04-01

    The internal structure of materials prepared by aggregation of oppositely charged polystyrene spheres (electrostatic heteroaggregation) is investigated by static light scattering, optical microscopy, and Brownian dynamics simulation. Light scattering indicates ultralow mass fractal dimensions, as low as 1.2. Such low fractal dimensions, approaching the theoretical limit of a linear object, imply a chaining mechanism. Optical micrographs reveal linear chains with the particle charge alternating down the chains. Brownian dynamics simulation gives additional support for a chaining mechanism. For the polystyrene system (120-nm primary particle diameters), the fractal dimension is found to increase from 1.2 to 1.7 as the background electrolyte is increased. In terms of electrostatic screening, the results match those reported recently for larger polystyrene spheres. The low fractal dimensions appear to represent a crossover from linear chains to a structure of diffusion-limited aggregates; however, experiments under density-neutral conditions imply that sedimentation plays an important role in the formation of ultralow fractal dimensions. The practical implication is that microcomposites with a locally uniform distribution of starting materials and almost any degree of branching can be prepared from oppositely charged particles. PMID:12742045

  3. Spatial Relationships in Local Net Ecosystem CO2 Exchange Among Representative Riparian and Land-use Types in a First Order, Agricultural Basin

    NASA Astrophysics Data System (ADS)

    Chahil, P. S.; Petrone, R. M.; Englsih, M. C.; Macrae, M.

    2004-05-01

    Recent studies have demonstrated the importance for quantifying CO2 exchange rates for all ecosystem components of the landscape. This work has shown that CO2 fluxes may be greater for relatively smaller land areas, such as riparian zones, and that their contribution to the total carbon (C) budget is substantially larger than previously expected. This potential source could be even greater for temperate riparian systems with shorter winter seasons and greater inter-seasonal variability. However, these previous investigations for temperate riparian areas are lacking due to logistical difficulties and time constraints of measuring distinct landscape units. This study was conducted the Strawberry Creek Watershed (SCW) a perennial, first order stream located in a small (3 km2) agricultural watershed in Maryhill, ON (15 km north of Waterloo, ON). The CO2 fluxes (NEE and respiration) were measured at least once a week from May 28 to September 11, 2003, using dynamic CO2 chambers and a portable Infa-red gas analyzer (IRGA). Simultaneously, climatic variables such as soil temperature, soil moisture and photosynthetically active radiation, and biotic factors, such as soil properties were evaluated. Further, to better understand the CO2 dynamics from field measurements, a lab incubation experiment was performed to assess the contribution of roots and soil towards the overall CO2 flux under varying soil temperature and moisture regimes. This paper illustrates the results of this study that aim to quantify and identify the growing season source/sink dynamics of various land-use types (riparian zones, open grassland fallow and maple woodlots) and their inherent environmental controls of surface (soil and vegetation) CO2 fluxes. Preliminary results suggest that soil temperature, at 5 cm depth, is the dominant mechanism controlling the temporal variability of CO2 emissions from both bare (belowground) and vegetated plots. However, this relationship seems to decouple during

  4. Local Toolkit

    Energy Science and Technology Software Center (ESTSC)

    2007-05-31

    The LOCAL Toolkit contains tools and libraries developed under the LLNL LOCAL LDRD project for managing and processing large unstructured data sets primrily from parallel numerical simulations, such as triangular, tetrahedral, and hexahedral meshes, point sets, and graphs. The tools have three main functionalities: cache-coherent, linear ordering of multidimensional data; lossy and lossless data compression optimized for different data types; and an out-of-core streaming I/O library with simple processing modules for unstructed data.

  5. 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.

  6. Magnetization dynamics in isolated Ising chains

    SciTech Connect

    Kudasov, A. N.

    2010-02-15

    The Glauber dynamics of an Ising chain or ring is shown to be determined by two characteristic times: {tau}{sub 1} for relaxation of the average magnetization per spin and {tau}{sub 2} for dynamical spontaneous symmetry breaking. An analytical solution for magnetization dynamics in a finite chain with fixed spins at both ends is found by the method of images. This solution is then used to calculate the spin-spin correlation functions for rings and chains. At low temperatures, since {tau}{sub 1} >> {tau}{sub 2}, there must exist a range of times when the chain is in one of two ordered states.

  7. SCit: web tools for protein side chain conformation analysis.

    PubMed

    Gautier, R; Camproux, A-C; Tufféry, P

    2004-07-01

    SCit is a web server providing services for protein side chain conformation analysis and side chain positioning. Specific services use the dependence of the side chain conformations on the local backbone conformation, which is described using a structural alphabet that describes the conformation of fragments of four-residue length in a limited library of structural prototypes. Based on this concept, SCit uses sets of rotameric conformations dependent on the local backbone conformation of each protein for side chain positioning and the identification of side chains with unlikely conformations. The SCit web server is accessible at http://bioserv.rpbs.jussieu.fr/SCit. PMID:15215438

  8. 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.

  9. 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.

  10. 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.

  11. 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.

  12. Disentangling of two intertwined chains

    NASA Astrophysics Data System (ADS)

    Baumgärtner, A.; Muthukumar, M.

    1986-01-01

    The nonequilibrium process of disentangling of two self-avoiding polymer chains is investigated using Monte Carlo methods. The initial configuration of the two chains corresponds to a double helix of M turns. Chains consisting of N=8M+1 segments with M=2, 4, and 8 have been simulated. The disentangling process is found to take place in two distinct stages. The first step is the softening of the original double helix configuration to form interpenetrating chains with their centers of mass not far away from each other. This process takes a typical time of the order of N3.0 ± 0.2 . During the first stage, the center of mass of the either strand obeys the diffusion law, with the diffusion coefficient D˜N-(1.6±0.2) . The second stage involves the actual unraveling of the interpenetrating chains to form the isolated coils. The time taken for this step is found to scale as N3.3±0.2 . After the disentangling is complete, we recover the Rouse behavior, D˜N-1 for the center of mass diffusion of each coil.

  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. Relations in Chains

    ERIC Educational Resources Information Center

    Mineur, B. W.

    1973-01-01

    The criticisms made against chain indexing are reviewed, and PRECIS briefly considered as a possible (but improbable) general substitute for indexing. The failures of chain indexing arise mainly from an overemphasis on generic relationships. The use of symbols to represent relations between terms is suggested for the chain index. (80 references)…

  15. Dy-V magnetic interaction and local structure bias on the complex spin and orbital ordering in Dy₁₋xTbxVO₃ (x=0 and 0.2)

    DOE PAGESBeta

    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 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

  16. 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.

  17. 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.

  18. Stepwise assembling of polypeptide chain energy distributions.

    PubMed

    Jacchieri, S G

    2001-03-01

    The principles and application of conformational analysis software that makes use of a new algorithm are described. It is known that the existence of a local energy minimum in the energy landscape is in general related to the clustering of polypeptide chain conformations near that energy value or, in other words, to a high density of states. A criterion based on this principle is part of an algorithm employed to select subsets of polypeptide chain conformations in broad energy ranges. Chain fragments belonging to these subsets are then combined to build larger polypeptide chains and the corresponding energy distributions. The functionality of the various operations employed in the process is described and the FORTRAN 77 source code that defines the algorithm is listed. The methodology is illustrated with a calculation involving three chain fragments belonging to the cellular prion protein (PrP(C)). PMID:11219430

  19. 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.

  20. 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.

  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. Singlet fission in linear chains of molecules

    NASA Astrophysics Data System (ADS)

    Ambrosio, Francesco; Troisi, Alessandro

    2014-11-01

    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.

  3. Singlet fission in linear chains of molecules.

    PubMed

    Ambrosio, Francesco; Troisi, Alessandro

    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. PMID:25429953

  4. 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.

  5. 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…

  6. Entangled polymer chain melts: orientation and deformation dependent tube confinement and interchain entanglement elasticity

    SciTech Connect

    Sussman, Daniel; Schweizer, Kenneth

    2013-01-01

    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.

  7. Crater chains on Mercury

    NASA Astrophysics Data System (ADS)

    Shevchenko, V.; Skobeleva, T.

    After discovery of disruption comet Shoemaker-Levy 9 into fragment train before it's collision with Jupiter there was proposed that linear crater chains on the large satellites of Jupiter and on the Moon are impact scars of past tidally disrupted comets.It's known that radar images have revealed the possible presence of water ice deposits in polar regions of Mercury. Impacts by a few large comets seem to provide the best explanation for both the amount and cleanliness of the ice deposits on Mercury because they have a larger volatile content that others external sources, for example, asteroid. A number of crater chains on the surface of Mercury are most likely the impact tracks of "fragment trains" of comets tidally disrupted by Sun or by Mercury and are not secondary craters. Mariner 10 image set (the three Mariner 10 flybys in 1974-1975) was used to recognize the crater chains these did not associate with secondary crater ejecta from observed impact structures. As example, it can be shown such crater chain located near crater Imhotep and crater Ibsen (The Kuiper Quadrangle of Mercury). Resolution of the Mariner 10 image is about 0.54 km/pixel. The crater chain is about 50 km long. It was found a similar crater chain inside large crater Sophocles (The Tolstoj Quadrangle of Mercury). The image resolution is about 1.46 km/pixel. The chain about 50 km long is located in northen part of the crater. Image resolution limits possibility to examine the form of craters strongly. It seems the craters in chains have roughly flat floor and smooth form. Most chain craters are approximately circular. It was examined many images from the Mariner 10 set and there were identified a total 15 crater chains and were unable to link any of these directly to any specific large crater associated with ejecta deposits. Chain craters are remarkably aligned. All distinguished crater chains are superposed on preexisting formations. A total of 127 craters were identified in the 15 recognized

  8. Structural and Magnetic Behavior of a Quasi-1D Antiferromagnetic Chain Compound Cu(NCS)(2)(PYZ)

    SciTech Connect

    Bordallo, H. N.; Chapon, L. C.; Manson, Jamie L; Qualls, J. S.; Hall, D.; Argyriou, D. N.

    2003-01-01

    Synchrotron X-ray diffraction (XRD) and neutron powder diffraction (NPD) were used to determine the structure of Cu(NCS){sub 2}(pyz) (pyz=pyrazine=C{sub 4}N{sub 2}H{sub 4}), which consists of a stacking of Cu-pyz-Cu chains. While NPD measurements showed no evidence of long-range magnetic ordering, the temperature dependence of the magnetic susceptibility and magnetization suggests that the system can be adequately described on the local scale as a spin-1/2 antiferromagnet (AFM) chain with an intrachain exchange interaction J/k{sub B} = -8 K ({approx}0.7 meV). Comparison of isothermal magnetization data acquired up to 30 T at 1.6 K to a linear chain model shows excellent agreement, making this material a nearly ideal example of an isotropic Heisenberg AFM chain.

  9. 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.

  10. Long-range magnetic response of the XY spin chain under far-from-equilibrium conditions

    NASA Astrophysics Data System (ADS)

    Gorczyca–Goraj, Anna; Mierzejewski, Marcin; Prosen, Tomaž

    2010-05-01

    Within the formalism of the Keldysh Green’s functions we investigate long-range response of an anisotropic XY chain to the local magnetic field. This field couples to a single spin on a selected lattice site. The system is driven out of equilibrium by a coupling to two semi-infinite XX spin chains. We demonstrate that the long-range response becomes enhanced by a few orders of magnitude upon application of nonequilibrium conditions. This enhancement does not occur in the isotropic XX chain. Our results agree with the recently predicted nonequilibrium-driven long-range magnetic correlations [T. Prosen and I. Pižorn, Phys. Rev. Lett. 101, 105701 (2008)]. We argue that this effect may be observed in quasi-one-dimensional triplet superconductors.

  11. 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. PMID:27045757

  12. 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

  13. Effect of chain stiffness on polymer properties

    NASA Astrophysics Data System (ADS)

    Luettmer-Strathmann, Jutta

    2008-03-01

    Static and dynamic properties of polymers are affected by the stiffness of the chains. In this work, we investigate structural and thermodynamic properties of a lattice model for semiflexible polymer chains. The model is an extension of Shaffer's bond- fluctuation model and includes attractive interactions between monomers and an adjustable bending penalty that determines the Kuhn segment length. For isolated chains, a competition between monomer-monomer interactions and bending penalties determines the chain conformations at low temperatures. For dense melts, packing effects play an important role in the structure and thermodynamics of the polymeric liquid. In order to investigate static properties as a function of temperature and chain stiffness, we perform Wang-Landau type simulations and construct densities of states over the two-dimensional state space of monomer-monomer and bending contributions to the internal energy.

  14. 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

  15. Investigation of Local Structure and Cation Ordering in Dielectric Oxide Microwave Ceramics with stoichiometry A(Lix(Nb,Ta)y) O3 Using 7Li and 93Nb solid-state NMR spectroscopy

    NASA Astrophysics Data System (ADS)

    Kalfarisi, Rony

    The local structure and cation ordering in dielectric oxide microwave ceramics with stoichiometry A(Lix(Nb,Ta)y) O3 are investigated using 7Li and 93Nb solid-state NMR spectroscopy. For all samples, 7Li MAS NMR spectra show one strong and sharp resonance peak indicating one unique environment which corresponds to local lithium environment of nearest B-site neighbor (nBn) surrounded by 4 LiO6 octahedra and 2 NbO6 octahedra (TaO6 in some samples). In addition to this, 7Li MAS NMR spectrum of (Ca2/3La1/3) (Li1/3Nb2/3) O3 show one additional weak and broad resonance peak which can be assigned to nBn of 3 LiO6 octahedra and 3 NbO6 octahedra. 93Nb MAS NMR spectra of samples with niobium content, show a resonance peak with tail toward the low frequency limit, an evidence to the existence of chemical shifts and quadrupole couplings distributions. Both (Sr2/3La1/3) (Li1/3Nb2/3) O3 and Ca(Li1/4Nb3/4) O3 spectra show one broad resonance peak, which can be interpreted as one NbO6 octahedron nBn with many slight variations through out the sample. While (Ca2/3La1/3) (Li1/3Nb2/3) O3 spectra show four peaks correspond to four distinct NbO6 octahedra local nBn environments with the nBn configuration as: (i) 3 LiO6 and 3 NbO6; (ii) 2 LiO6 and 4 NbO6; (iii) 1 LiO6 and 5 NbO6; (iv) all 6 NbO6

  16. 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.

  17. Exploring membrane respiratory chains.

    PubMed

    Marreiros, Bruno C; Calisto, Filipa; Castro, Paulo J; Duarte, Afonso M; Sena, Filipa V; Silva, Andreia F; Sousa, Filipe M; Teixeira, Miguel; Refojo, Patrícia N; Pereira, Manuela M

    2016-08-01

    Acquisition of energy is central to life. In addition to the synthesis of ATP, organisms need energy for the establishment and maintenance of a transmembrane difference in electrochemical potential, in order to import and export metabolites or to their motility. The membrane potential is established by a variety of membrane bound respiratory complexes. In this work we explored the diversity of membrane respiratory chains and the presence of the different enzyme complexes in the several phyla of life. We performed taxonomic profiles of the several membrane bound respiratory proteins and complexes evaluating the presence of their respective coding genes in all species deposited in KEGG database. We evaluated 26 quinone reductases, 5 quinol:electron carriers oxidoreductases and 18 terminal electron acceptor reductases. We further included in the analyses enzymes performing redox or decarboxylation driven ion translocation, ATP synthase and transhydrogenase and we also investigated the electron carriers that perform functional connection between the membrane complexes, quinones or soluble proteins. Our results bring a novel, broad and integrated perspective of membrane bound respiratory complexes and thus of the several energetic metabolisms of living systems. This article is part of a Special Issue entitled 'EBEC 2016: 19th European Bioenergetics Conference, Riva del Garda, Italy, July 2-6, 2016', edited by Prof. Paolo Bernardi. PMID:27044012

  18. Order Nidovirales

    Technology Transfer Automated Retrieval System (TEKTRAN)

    This chapter, entitled "Order Nidovirales", is for inclusion in the Ninth Report of the International Committee on Taxonomy of Viruses (ICTV), to be published as both a single volume text and online. The chapter details the taxonomy of members of the Nidovirus order, including family Arteriviridae o...

  19. 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

  20. Magnetic Properties of Dipolar Chains in Ferrofluids

    NASA Astrophysics Data System (ADS)

    Avgin, I.; Huber, D. L.

    2014-06-01

    We have investigated the dipole interaction energies per particle and the local dipole field distributions in a frozen-magnetization model of a ferrofluid chain in a saturating magnetic field. A lognormal distribution of particle diameters was assumed. The interaction energies were calculated for one-dimensional arrays of dipoles with moments parallel to the chain. We have computed the energies by various approximations related to the hard sphere particle diameter distribution. A similar approach was followed for the local field distributions. It was found that the energy per particle and mean local field were largely determined by the mean particle diameter, but the distribution of local fields was sensitive to both the mean diameter and the assumptions about spatial correlations between particles of different size. Detailed results are presented for water-soluble Fe3O4/PAA (polyacrylic acid).

  1. 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)

  2. 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…

  3. Tuning of the charge-density wave in the halogen-bridged transition-metal linear-chain compounds

    SciTech Connect

    Alouani, M.; Wilkins, J.W. ); Albers, R.C.; Wills, J.M. )

    1993-08-30

    Local-density-approximation calculations are used to show that the metal-metal distance along the chains controls the charge-density wave (CDW) in halogen-bridged transition-metal linear-chain compounds. The strength of the CDW can be understood in terms of a two-band Su-Schrieffer-Heeger model if a hard-core ion-ion repulsion potential is also added. We predict a second-order phase transition from an insulating to a semimetallic ground state and explain trends in dimerization, bond-length ratios, band gaps, and Raman breathing modes in terms of the metal-metal distance.

  4. Tuning of the charge-density wave in the halogen-bridged transition-metal linear-chain compounds

    NASA Astrophysics Data System (ADS)

    Alouani, M.; Wilkins, J. W.; Albers, R. C.; Wills, J. M.

    1993-08-01

    Local-density-approximation calculations are used to show that the metal-metal distance along the chains controls the charge-density wave (CDW) in halogen-bridged transition-metal linear-chain compounds. The strength of the CDW can be understood in terms of a two-band Su-Schrieffer-Heeger model if a hard-core ion-ion repulsion potential is also added. We predict a second-order phase transition from an insulating to a semimetallic ground state and explain trends in dimerization, bond-length ratios, band gaps, and Raman breathing modes in terms of the metal-metal distance.

  5. 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.

  6. 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.

  7. 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.

  8. SUMO chains: polymeric signals.

    PubMed

    Vertegaal, Alfred C O

    2010-02-01

    Ubiquitin and ubiquitin-like proteins are conjugated to a wide variety of target proteins that play roles in all biological processes. Target proteins are conjugated to ubiquitin monomers or to ubiquitin polymers that form via all seven internal lysine residues of ubiquitin. The fate of these target proteins is controlled in a chain architecture-dependent manner. SUMO (small ubiquitin-related modifier) shares the ability of ubiquitin to form chains via internal SUMOylation sites. Interestingly, a SUMO-binding site in Ubc9 is important for SUMO chain synthesis. Similar to ubiquitin-polymer cleavage by USPs (ubiquitin-specific proteases), SUMO chain formation is reversible. SUMO polymers are cleaved by the SUMO proteases SENP6 [SUMO/sentrin/SMT3 (suppressor of mif two 3)-specific peptidase 6], SENP7 and Ulp2 (ubiquitin-like protease 2). SUMO chain-binding proteins including ZIP1, SLX5/8 (synthetic lethal of unknown function 5/8), RNF4 (RING finger protein 4) and CENP-E (centromere-associated protein E) have been identified that interact non-covalently with SUMO chains, thereby regulating target proteins that are conjugated to SUMO multimers. SUMO chains play roles in replication, in the turnover of SUMO targets by the proteasome and during mitosis and meiosis. Thus signalling via polymers is an exciting feature of the SUMO family. PMID:20074033

  9. Structure formation during the crystallization induction period of a short chain-molecule system: A molecular dynamics study

    NASA Astrophysics Data System (ADS)

    Takeuchi, Hisao

    1998-10-01

    A molecular dynamics simulation has been performed for a short chain-molecule system to study structure formation during the crystallization induction period. A model simulating n-alkane having 20 methylene units was used for the short-chain molecule. A model system containing either 250 or 2000 chains was quenched from a high temperature, and the structure formation was examined at constant temperature and pressure. The model system containing 250 chains eventually forms an ordered phase after the induction period, during which macroscopic quantities, such as volume, remain almost constant. In spite of these small changes in the macroscopic quantities, development of local parallel order is significant during the induction period. We also found that the development of local parallel order causes density fluctuations which appear as a weak small-angle peak in the structure factor. A characteristic length scale corresponding to the density fluctuations becomes larger as time elapses in the induction period. These features are qualitatively in accord with recent experimental findings on a different polymer system [M. Imai et al., Phys. Rev. B 52, 12 696 (1995)].

  10. Disorder-induced phases in the S=1 antiferromagnetic Heisenberg chain

    NASA Astrophysics Data System (ADS)

    Lajkó, Péter; Carlon, Enrico; Rieger, Heiko; Iglói, Ferenc

    2005-09-01

    We use extensive density matrix renormalization group (DMRG) calculations to explore the phase diagram of the random S=1 antiferromagnetic Heisenberg chain with a power-law distribution of the exchange couplings. We use open chains and monitor the lowest gaps, the end-to-end correlation function and the string order parameter. For this distribution at weak disorder, the system is in the gapless Haldane phase with a disorder dependent dynamical exponent, z , and z=1 signals the border between the nonsingular and singular regions of the local susceptibility. For strong enough disorder, which approximately corresponds to a uniform distribution, a transition into the random singlet phase is detected, at which the string order parameter as well as the average end-to-end correlation function are vanishing and at the same time the dynamical exponent is divergent. Singularities of physical quantities are found to be somewhat different in the random singlet phase and in the critical point.

  11. 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 implications of…

  12. Topological order-by-disorder in orbitally degenerate dipolar bosons on a zigzag lattice

    NASA Astrophysics Data System (ADS)

    Sun, G.; Vekua, T.

    2014-09-01

    Spinor bosons offer a conceptually simple picture of macroscopic quantum behavior of topological order-by-disorder: The paramagnetic state of two-component dipolar bosons in an orbitally degenerate zigzag lattice is unstable against infinitesimal quantum fluctuations of orbitals, λ, towards developing nonlocal hidden order. Adjacent to the topological state a locally correlated exact ground state with spontaneously a quadrupoled lattice constant is realized for the broad parameter regime. The topological order is extremely robust surviving the λ →∞ limit where the ground state evolves into the Majumdar-Ghosh state of a frustrated spin-1/2 chain.

  13. Translocation of reptating chains

    NASA Astrophysics Data System (ADS)

    Żurek, S.; Drzewiński, A.; van Leeuwen, J. M. J.

    2011-05-01

    Voltage-driven translocation is modeled with the Rubinstein-Duke rules for hopping reptons in one- and two-dimensional lattices. The chain is driven through the pore by a bias potential promoting the transition of stored length in one direction. Coupling states give a semi-periodicity of the process that enables us to relate the properties to the stationary state of the master equation. The exact solution for short chains and Monte Carlo simulations for longer chains are used to calculate displacements, velocities and the translocation time.

  14. Quasiparticle band structure of infinite hydrogen fluoride and hydrogen chloride chains

    NASA Astrophysics Data System (ADS)

    Buth, Christian

    2006-10-01

    We study the quasiparticle band structure of isolated, infinite (HF)∞ and (HCl)∞ 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.

  15. 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. PMID:25310145

  16. 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.

  17. Factorialsum Number Chains.

    ERIC Educational Resources Information Center

    Lamb, John, Jr.

    1989-01-01

    Describes several phenomena in which interesting properties of numbers are demonstrated. Includes discussions of amicable, perfect, and sociable numbers. Presents computer programs for conducting a number chain search. (RT)

  18. An analytic spin chain model with fractional revival

    NASA Astrophysics Data System (ADS)

    Lemay, Jean-Michel; Vinet, Luc; Zhedanov, Alexei

    2016-08-01

    New analytic spin chains with fractional revival are introduced. Their nearest-neighbor couplings and local magnetic fields correspond to the recurrence coefficients of para-Racah polynomials which are orthogonal on quadratic bi-lattices. These models generalize the spin chain associated to the dual-Hahn polynomials. Instances where perfect state transfer also occurs are identified.

  19. 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

  20. Light chain nephropathy.

    PubMed

    Darouich, Sihem; Bettaieb, Ilhem; Aouadia, Raja; Hedri, Hafedh; Abderrahim, Ezzeddine; Goucha, Rym; Khedher, Adel

    2015-01-01

    Light chain deposition disease (LCDD) is characterized by the tissue deposition of monotypic immunoglobulin light chains of either kappa or lambda isotype. It is the archetypal systemic disease that is most frequently diagnosed on a kidney biopsy, although the deposits may involve several other organs. This brief review focuses on the clinicopathological features of LCDD-associated nephropathy with an emphasis on the diagnostic and therapeutic difficulties related to this elusive condition. PMID:26022011

  1. Pseudocarbynes: Charge-Stabilized Carbon Chains.

    PubMed

    Tarakeshwar, Pilarisetty; Buseck, Peter R; Kroto, Harold W

    2016-05-01

    Carbyne is the long-sought linear allotrope of carbon. Despite many reports of solid carbyne, the evidence is unconvincing. A recent report of supposed carbyne shows gold clusters in transmission electron microscopy (TEM) images. In order to determine the effects of such clusters, we performed ab initio calculations of uncapped and capped linear carbon chains and their complexes with gold clusters. The results indicate that gold dramatically alters the electron densities of the C≡C bonds. The resulting charge-stabilization of the carbon chains leads to pseudocarbynes. These findings are corroborated in calculations of the structures of crystals containing isolated carbon chains and those intercalated with gold clusters. Calculated Raman spectra of these pseudocarbynes with gold clusters are in better agreement with experiment than calculated spectra of isolated carbon chains. The current work opens the way toward the design and development of a new class of metal-intercalated carbon compounds. PMID:27078718

  2. Microbial production of short chain diols.

    PubMed

    Jiang, Yudong; Liu, Wei; Zou, Huibin; Cheng, Tao; Tian, Ning; Xian, Mo

    2014-01-01

    Short chain diols (propanediols, butanediols, pentanediols) have been widely used in bulk and fine chemical industries as fuels, solvents, polymer monomers and pharmaceutical precursors. The chemical production of short chain diols from fossil resources has been developed and optimized for decades. Consideration of the exhausting fossil resources and the increasing environment issues, the bio-based process to produce short chain diols is attracting interests. Currently, a variety of biotechnologies have been developed for the microbial production of the short chain diols from renewable feed-stocks. In order to efficiently produce bio-diols, the techniques like metabolically engineering the production strains, optimization of the fermentation processes, and integration of a reasonable downstream recovery processes have been thoroughly investigated. In this review, we summarized the recent development in the whole process of bio-diols production including substrate, microorganism, metabolic pathway, fermentation process and downstream process. PMID:25491899

  3. Stochastically Perturbed Chains of Variable Memory

    NASA Astrophysics Data System (ADS)

    Garcia, Nancy L.; Moreira, Lucas

    2015-06-01

    In this paper, we study inference for chains of variable order under two distinct contamination regimes. Consider a chain of variable memory on a finite alphabet containing zero, at each instant of time an independent coin is flipped and if it turns head a contamination occurs. In the first regime a zero is read independently of the value of the chain. In the second regime, the value of another chain of variable memory is observed instead of the original one. Our results state that the difference between the transition probabilities of the original process and the corresponding ones of the contaminated process may be bounded above uniformly. Moreover, if the contamination probability is small enough, using a version of the Context algorithm we are able to recover the context tree of the original process through a contaminated sample.

  4. 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. PMID:24603015

  5. Relation chain based clustering analysis

    NASA Astrophysics Data System (ADS)

    Zhang, Cheng-ning; Zhao, Ming-yang; Luo, Hai-bo

    2011-08-01

    Clustering analysis is currently one of well-developed branches in data mining technology which is supposed to find the hidden structures in the multidimensional space called feature or pattern space. A datum in the space usually possesses a vector form and the elements in the vector represent several specifically selected features. These features are often of efficiency to the problem oriented. Generally, clustering analysis goes into two divisions: one is based on the agglomerative clustering method, and the other one is based on divisive clustering method. The former refers to a bottom-up process which regards each datum as a singleton cluster while the latter refers to a top-down process which regards entire data as a cluster. As the collected literatures, it is noted that the divisive clustering is currently overwhelming both in application and research. Although some famous divisive clustering methods are designed and well developed, clustering problems are still far from being solved. The k - means algorithm is the original divisive clustering method which initially assigns some important index values, such as the clustering number and the initial clustering prototype positions, and that could not be reasonable in some certain occasions. More than the initial problem, the k - means algorithm may also falls into local optimum, clusters in a rigid way and is not available for non-Gaussian distribution. One can see that seeking for a good or natural clustering result, in fact, originates from the one's understanding of the concept of clustering. Thus, the confusion or misunderstanding of the definition of clustering always derives some unsatisfied clustering results. One should consider the definition deeply and seriously. This paper demonstrates the nature of clustering, gives the way of understanding clustering, discusses the methodology of designing a clustering algorithm, and proposes a new clustering method based on relation chains among 2D patterns. In

  6. 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. PMID:25446826

  7. 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.

  8. Entanglement Dynamics of Disordered Quantum XY Chains

    NASA Astrophysics Data System (ADS)

    Abdul-Rahman, Houssam; Nachtergaele, Bruno; Sims, Robert; Stolz, Günter

    2016-05-01

    We consider the dynamics of the quantum XY chain with disorder under the general assumption that the expectation of the eigenfunction correlator of the associated one-particle Hamiltonian satisfies a decay estimate typical of Anderson localization. We show that, starting from a broad class of product initial states, entanglement remains bounded for all times. For the XX chain, we also derive bounds on the particle transport which, in particular, show that the density profile of initial states that consist of fully occupied and empty intervals only have significant dynamics near the edges of those intervals, uniformly for all times.

  9. Scaling of the local quantum uncertainty at quantum phase transitions

    NASA Astrophysics Data System (ADS)

    Coulamy, I. B.; Warnes, J. H.; Sarandy, M. S.; Saguia, A.

    2016-04-01

    We investigate the local quantum uncertainty (LQU) between a block of L qubits and one single qubit in a composite system of n qubits driven through a quantum phase transition (QPT). A first-order QPT is analytically considered through a Hamiltonian implementation of the quantum search. In the case of second-order QPTs, we consider the transverse-field Ising chain via a numerical analysis through density matrix renormalization group. For both cases, we compute the LQU for finite-sizes as a function of L and of the coupling parameter, analyzing its pronounced behavior at the QPT.

  10. Crystal nucleation mechanism in melts of short polymer chains under quiescent conditions and under shear flow

    NASA Astrophysics Data System (ADS)

    Anwar, Muhammad; Berryman, Joshua T.; Schilling, Tanja

    2014-09-01

    We present a molecular dynamics simulation study of crystal nucleation from undercooled melts of n-alkanes, and we identify the molecular mechanism of homogeneous crystal nucleation under quiescent conditions and under shear flow. We compare results for n-eicosane (C20) and n-pentacontahectane (C150), i.e., one system below the entanglement length and one above, at 20%-30% undercooling. Under quiescent conditions, we observe that entanglement does not have an effect on the nucleation mechanism. For both chain lengths, the chains first align and then straighten locally, then the local density increases and finally positional ordering sets in. At low shear rates the nucleation mechanism is the same as under quiescent conditions, while at high shear rates the chains align and straighten at the same time. We report on the effects of shear rate and temperature on the nucleation rates and estimate the critical shear rates, beyond which the nucleation rates increase with the shear rate. In agreement with previous experimental observation and theoretical work, we find that the critical shear rate corresponds to a Weissenberg number of order 1. Finally, we show that the viscosity of the system is not affected by the crystalline nuclei.

  11. Side-chain entropy and packing in proteins.

    PubMed

    Bromberg, S; Dill, K A

    1994-07-01

    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

  12. Phasic Triplet Markov Chains.

    PubMed

    El Yazid Boudaren, Mohamed; Monfrini, Emmanuel; Pieczynski, Wojciech; Aïssani, Amar

    2014-11-01

    Hidden Markov chains have been shown to be inadequate for data modeling under some complex conditions. In this work, we address the problem of statistical modeling of phenomena involving two heterogeneous system states. Such phenomena may arise in biology or communications, among other fields. Namely, we consider that a sequence of meaningful words is to be searched within a whole observation that also contains arbitrary one-by-one symbols. Moreover, a word may be interrupted at some site to be carried on later. Applying plain hidden Markov chains to such data, while ignoring their specificity, yields unsatisfactory results. The Phasic triplet Markov chain, proposed in this paper, overcomes this difficulty by means of an auxiliary underlying process in accordance with the triplet Markov chains theory. Related Bayesian restoration techniques and parameters estimation procedures according to the new model are then described. Finally, to assess the performance of the proposed model against the conventional hidden Markov chain model, experiments are conducted on synthetic and real data. PMID:26353069

  13. 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.

  14. 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.

  15. 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

  16. 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

    2016-02-01

    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

  17. Chain formation and chain dynamics in a dilute magnetorheological fluid.

    PubMed

    Hagenbüchle, M; Liu, J

    1997-10-20

    Magnetorheological fluids are suspensions of magnetizable particles that reversibly change from liquid to solid when subjected to a magnetic field. A field-induced structure of dipolar chains is responsible for these changes. Our work aimed at understanding chain dynamics and the kinetics of chain formation by using dynamic light scattering. Chain length is determined by measurement of the diffusion coefficient. Chain-length growth shows a Smoluchowski behavior. PMID:18264283

  18. Spatial Data Supply Chains

    NASA Astrophysics Data System (ADS)

    Varadharajulu, P.; Azeem Saqiq, M.; Yu, F.; McMeekin, D. A.; West, G.; Arnold, L.; Moncrieff, S.

    2015-06-01

    This paper describes current research into the supply of spatial data to the end user in as close to real time as possible via the World Wide Web. The Spatial Data Infrastructure paradigm has been discussed since the early 1990s. The concept has evolved significantly since then but has almost always examined data from the perspective of the supplier. It has been a supplier driven focus rather than a user driven focus. The current research being conducted is making a paradigm shift and looking at the supply of spatial data as a supply chain, similar to a manufacturing supply chain in which users play a significant part. A comprehensive consultation process took place within Australia and New Zealand incorporating a large number of stakeholders. Three research projects that have arisen from this consultation process are examining Spatial Data Supply Chains within Australia and New Zealand and are discussed within this paper.

  19. Supply Chain Sourcing Game: A Negotiation Exercise

    ERIC Educational Resources Information Center

    Gumus, Mehmet; Love, Ernie C.

    2013-01-01

    This article introduces an exercise that simulates the negotiation process in a dynamic supply chain. The retailer and wholesaler roles are assigned to student groups who negotiate supply contracts in a number of rounds during a class period. Each group makes pricing, inventory, and ordering decision concurrently, and competes with others to…

  20. Document Ranking Based upon Markov Chains.

    ERIC Educational Resources Information Center

    Danilowicz, Czeslaw; Balinski, Jaroslaw

    2001-01-01

    Considers how the order of documents in information retrieval responses are determined and introduces a method that uses a probabilistic model of a document set where documents are regarded as states of a Markov chain and where transition probabilities are directly proportional to similarities between documents. (Author/LRW)