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.
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.
Energy localization in weakly dissipative resonant chains.
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
Slowest local operators in quantum spin chains.
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
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.
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.
Universal quantum computation with ordered spin-chain networks
NASA Astrophysics Data System (ADS)
Tserkovnyak, Yaroslav; Loss, Daniel
2011-09-01
It is shown that anisotropic spin chains with gapped bulk excitations and magnetically ordered ground states offer a promising platform for quantum computation, which bridges the conventional single-spin-based qubit concept with recently developed topological Majorana-based proposals. We show how to realize the single-qubit Hadamard, phase, and π/8 gates as well as the two-qubit controlled-not (cnot) gate, which together form a fault-tolerant universal set of quantum gates. The gates are implemented by judiciously controlling Ising exchange and magnetic fields along a network of spin chains, with each individual qubit furnished by a spin-chain segment. A subset of single-qubit operations is geometric in nature, relying on control of anisotropy of spin interactions rather than their strength. We contrast topological aspects of the anisotropic spin-chain networks to those of p-wave superconducting wires discussed in the literature.
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.
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)
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.
Wave propagation in granular chains with local resonances
NASA Astrophysics Data System (ADS)
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.
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.
Kinetics and thermodynamics of first-order Markov chain copolymerization
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.
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.
Some aspects of the orientational order distribution of flexible chains in a diblock mesophase
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.
Localization in finite vibroimpact chains: Discrete breathers and multibreathers
NASA Astrophysics Data System (ADS)
Grinberg, Itay; Gendelman, Oleg V.
2016-09-01
We explore the dynamics of strongly localized periodic solutions (discrete solitons or discrete breathers) in a finite one-dimensional chain of oscillators. Localization patterns with both single and multiple localization sites (breathers and multibreathers) are considered. The model involves parabolic on-site potential with rigid constraints (the displacement domain of each particle is finite) and a linear nearest-neighbor coupling. When the particle approaches the constraint, it undergoes an inelastic impact according to Newton's impact model. The rigid nonideal impact constraints are the only source of nonlinearity and damping in the system. We demonstrate that this vibro-impact model allows derivation of exact analytic solutions for the breathers and multibreathers with an arbitrary set of localization sites, both in conservative and in forced-damped settings. Periodic boundary conditions are considered; exact solutions for other types of boundary conditions are also available. Local character of the nonlinearity permits explicit derivation of a monodromy matrix for the breather solutions. Consequently, the stability of the derived breather and multibreather solutions can be efficiently studied in the framework of simple methods of linear algebra, and with rather moderate computational efforts. One reveals that that the finiteness of the chain fragment and possible proximity of the localization sites strongly affect both the existence and the stability patterns of these localized solutions.
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.
Many-body localization and thermalization in disordered Hubbard chains
NASA Astrophysics Data System (ADS)
Mondaini, Rubem; Rigol, Marcos
Recently, a lot of attention has been given to the aspects that lead isolated interacting quantum systems to thermalize. In the presence of disorder, however, the thermalization process fails resulting in a phenomena where transport is suppressed known as many-body localization. Unlike the standard Anderson localization for non-interacting systems, the delocalized (ergodic) phase is very robust against disorder even for moderate values of interaction. Another interesting aspect of the many-body localization phase is that under the time evolution of the quenched disorder, information present in the initial state may survive for arbitrarily long times. This was recently used as a probe of many-body localization of ultracold fermions in optical lattices with quasi-periodic disorder. Here, we will use numerical results in one-dimensional Hubbard chains to show that this analysis may suffer from substantial finite-size effects. We will also compare different types of disorder to see how the ergodicity is affected.
Highly Ordered Single Conjugated Polymer Chain Rod Morphologies
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.
Localized Single Frequency Lasing States in a Finite Parity-Time Symmetric Resonator Chain
Phang, Sendy; Vukovic, Ana; Creagh, Stephen C.; Sewell, Phillip D.; Gradoni, Gabriele; Benson, Trevor M.
2016-01-01
In this paper a practical case of a finite periodic Parity Time chain made of resonant dielectric cylinders is considered. The paper analyzes a more general case where PT symmetry is achieved by modulating both the real and imaginary part of the material refractive index along the resonator chain. The band-structure of the finite periodic PT resonator chains is compared to infinite chains in order to understand the complex interdependence of the Bloch phase and the amount of the gain/loss in the system that causes the PT symmetry to break. The results show that the type of the modulation along the unit cell can significantly affect the position of the threshold point of the PT system. In all cases the lowest threshold is achieved near the end of the Brillouin zone. In the case of finite PT-chains, and for a particular type of modulation, early PT symmetry breaking is observed and shown to be caused by the presence of termination states localized at the edges of the finite chain resulting in localized lasing and dissipative modes at each end of the chain. PMID:26848095
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.
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.
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.
Breathers in a locally resonant granular chain with precompression
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
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.
Defect Dynamics of the Dipole Ordered Water Chain in a Polar Nanochannel
NASA Astrophysics Data System (ADS)
Matsui, Hiroshi; Suzuki, Yuta; Fukumochi, Hiroyuki; Tadokoro, Makoto
2014-05-01
Using large single molecular porous crystals of ({[CoIII(H2bim)3](TATC)•7H2O}n), we have studied the dynamics of hydrated protons and configurational defects via the water chain by measuring the Raman and infrared spectra, and microwave conductivity. The highly one-dimensional water chain is affected by the periodic arrangement of charged groups, which yield short- and long-range interfacial interactions. Below a critical temperature (Tc) of about 270 K, the electric dipole of water molecules forming the water chain exhibits antiferroelectric ordering through weak long-range interpore correlation with spatial anisotropy. Above Tc, the small dielectric constant indicates that the antiferroelectric correlation remains, and the configuration of the oxygen atoms in the water molecules is restricted by the short-range interfacial interactions. The anisotropic microwave response with respect to the water chain originates from the Eigen-type hydrated proton (protonic hole) accompanying local distortions, which mutually couples to the mobile configurational D (L) defect. The proton and protonic hole are introduced by self-dissociation of water molecules hydrogen bonded to the carboxylate, and the configurational defect is caused by the rotation of water molecules violating an ice rule. The effective mass of the hydrated proton (protonic hole) is enhanced, in combination with the configurational defect that behaves as the rate-determining step, and consequently the mobility is suppressed by two orders of magnitude compared with the water nanotube in the TMA salt. Owing to the integration of periodic charge-modulation effect during the transfer, we have experimentally clarified the dramatic suppression of one-dimensional proton conductivity and mobility for the first time.
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.
Local crystalline order in a 2D colloidal glass former.
Ebert, F; Keim, P; Maret, G
2008-01-01
A mixture of two types of super-paramagnetic colloidal particles with long-range dipolar interaction is confined by gravity to a flat interface of a hanging water droplet. The particles are observed by video microscopy and the dipolar interaction strength is controlled by an external magnetic field. The local structure as obtained by pair correlation functions and bond order statistics is investigated as a function of system temperature and relative concentration. Although the system has no long-range order and exhibits glassy dynamics, different types of stable crystallites coexist. The local order of the globally disordered structure is explained by a small set of specific crystal structures. The statistics of crystal unit cells show a continuous increase of local order with decreasing system temperature as well as a dependence on sample history and local composition.
Strongly nonlinear waves in locally resonant granular chains
NASA Astrophysics Data System (ADS)
Liu, Lifeng; James, Guillaume; Kevrekidis, Panayotis; Vainchtein, Anna
2016-11-01
We explore a recently proposed locally resonant granular system bearing harmonic internal resonators in a chain of beads interacting via Hertzian elastic contacts. In this system, we propose the existence of two types of configurations: (a) small-amplitude periodic traveling waves and (b) dark-breather solutions, i.e. exponentially localized, time-periodic states mounted on top of a non-vanishing background. A remarkable feature distinguishing our results from other settings where dark breathers are observed is the complete absence of precompression in the system, i.e. the absence of a linear spectral band. We also identify conditions under which the system admits long-lived bright breather solutions. Our results are obtained by means of an asymptotic reduction to a suitably modified version of the so-called discrete p-Schrödinger (DpS) equation, which is established as controllably approximating the solutions of the original system for large but finite times (under suitable assumptions on the solution amplitude and the resonator mass). The findings are also corroborated by detailed numerical computations. Long-lived bright breathers are proved to exist over long but finite times, after which numerical simulations indicate that the breathers disintegrate. In line with these results, we prove that the only exact time-periodic bright breathers consist of trivial linear oscillations, without contact interactions between discrete elements.
Competition of the connectivity with the local and the global order in polymer melts and crystals
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.
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.
Wewer, U.M.; Durkin, M.E.; Albrechtsen, R.
1994-11-15
Overlapping cDNA clones that encode the full-length human laminin {beta}2 chain, formerly called the S chain, were isolated. The cDNA of 5680 nt contains a 5391-nt open reading frame encoding 1797 amino acids. At the amino terminus is a 32-amino-acid signal peptide that is followed by the mature {beta}2 chain polypeptide of 1765 amino acids with a calculated molecular mass of 192,389 Da. The human {beta}2 chain is predicted to have all of the seven structural domains typical of the {beta} chains of laminin, including the short cysteine-rich {alpha} region. The amino acid sequence of human {beta}2 chain showed 86.1% sequence identity to the rat {beta}2 chain, 50.0% to human {beta}1 chain, and 36.3% to the human {beta}3 chain. The greatest sequence identity was in domains VI, V, and III. The sequence of a 24-amino-acid peptide fragment isolated from the {beta}2 chain of laminin purified from human amniotic basement membrane matched the sequence predicted from the cDNA, confirming that the cDNA encodes human {beta}2 laminin. The cDNA was used to assign the gene (LAMB2) to human chromosome 3p21 by in situ hybridization. It is not linked to genes for human laminin chains {alpha}1, {beta}1, and {gamma}1 or other known laminin genes. Immunostaining showed that the {beta}2 chain is localized to the smooth muscle basement membranes of the arteries, while the homologous {beta}1 chain is confined to the subendothelial basement membranes. The {beta}2 chain was found in the basement membranes of ovarian carcinomas but not colon carcinomas. These results indicate that the expression of the {beta}2 chain gene is tightly regulated in normal human tissues and in disease. 43 refs., 6 figs., 1 tab.
Wachtel, E; Bach, D; Miller, I R
2013-01-01
Using differential scanning calorimetry and small and wide angle X-ray diffraction, we show that, following extended incubation at room temperature, methanol, propanol, and three of the isomers of butanol can induce ordering in dipalmitoyl phosphatidylserine (DPPS) gel phase bilayers. The organization of the bilayers in the presence of ethanol, described previously, is now observed to be a general effect of short chain alcohols. Evidence is presented for tilting of the acyl chains with respect to the bilayer normal in the presence of ethanol or propanol. However, the different chain lengths of the alcohols, and isomeric form, influence the thermal stability of the ordered gel to different extents. This behavior is unlike that of the gel state phosphatidylcholine analog which, in the presence of short chain alcohols, undergoes hydrocarbon chain interdigitation. Dipalmitoyl phosphatidylcholine added to DPPS in the presence of 20 vol% ethanol, acts to suppress the ordered gel phase.
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.
Confinement-induced order of tethered alkyl chains at the water/vapor interface.
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
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.
Direct observation of local atomic order in a metallic glass.
Hirata, Akihiko; Guan, Pengfei; Fujita, Takeshi; Hirotsu, Yoshihiko; Inoue, Akihisa; Yavari, Alain Reza; Sakurai, Toshio; Chen, Mingwei
2011-01-01
The determination of the atomic configuration of metallic glasses is a long-standing problem in materials science and solid-state physics. So far, only average structural information derived from diffraction and spectroscopic methods has been obtained. Although various atomic models have been proposed in the past fifty years, a direct observation of the local atomic structure in disordered materials has not been achieved. Here we report local atomic configurations of a metallic glass investigated by nanobeam electron diffraction combined with ab initio molecular dynamics simulation. Distinct diffraction patterns from individual atomic clusters and their assemblies, which have been theoretically predicted as short- and medium-range order, can be experimentally observed. This study provides compelling evidence of the local atomic order in the disordered material and has important implications in understanding the atomic mechanisms of metallic-glass formation and properties.
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.
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
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).
Local second-order boundary methods for lattice Boltzmann models
Ginzbourg, I.; d`Humieres, D.
1996-09-01
A new way to implement solid obstacles in lattice Boltzmann models is presented. The unknown populations at the boundary nodes are derived from the locally known populations with the help of a second-order Chapman-Enskog expansion and Dirichlet boundary conditions with a given momentum. Steady flows near a flat wall, arbitrarily inclined with respect to the lattice links, are then obtained with a third-order error. In particular, Couette and Poiseuille flows are exactly recovered without the Knudsen layers produced for inclined walls by the bounce back condition.
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.
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.
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.
Entropy, local order, and the freezing transition in Morse liquids.
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
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.
Order Parameter to Characterize Valence-Bond-Solid States in Quantum Spin Chains
NASA Astrophysics Data System (ADS)
Nakamura, Masaaki; Todo, Synge
2003-03-01
We propose an order parameter to characterize valence-bond-solid (VBS) states in quantum spin chains, given by the ground-state expectation value of a unitary operator appearing in the Lieb-Schultz-Mattis argument. We show that the order parameter changes the sign according to the number of valence bonds (broken valence bonds) at the boundary for periodic (open) systems. This allows us to determine the phase transition point in between different VBS states. We demonstrate this theory in the successive dimerization transitions of the bond-alternating Heisenberg chains and spin ladders using the quantum Monte Carlo method.
Order Parameter to Characterize Valence-Bond-Solid States in Quantum Spin Chains
NASA Astrophysics Data System (ADS)
Nakamura, Masaaki; Todo, Synge
2002-07-01
We propose an order parameter to characterize valence-bond-solid (VBS) states in quantum spin chains, given by the ground-state expectation value of a unitary operator appearing in the Lieb-Schultz-Mattis argument. We show that the order parameter changes the sign according to the number of valence bonds (broken valence bonds) at the boundary for periodic (open) systems. This allows us to determine the phase transition point in between different VBS states. We demonstrate this theory in the successive dimerization transitions of the bond-alternating Heisenberg chains, using the quantum Monte Carlo method.
Iwata, Kazuyoshi; Tanaka, Mitsuya
1992-05-14
The local know (LK) theory recently proposed is confirmed by computer simulations of entangled ring polymer chains. The simple cubic lattice model chains (ring) of length L = 512 (volume fraction c = 0.5) is used. By tracing local maxima of Gauss integral along polymer chains, many {open_quotes}true{close_quotes} LKs (lifetime {tau}{sub true}={infinity}) and {open_quotes}temporary{close_quotes} LKs (lifetime {tau}{sub temp} = 2.3 Mu.t;u.t. = unit of time) are found. It is observed that the orders of true and temporary LKs along rings are conserved and that they perform a collective motion (reptation) as predicted by the theory. Various strange motions of true LKs, such as {open_quotes}merging effect{close_quotes}, {open_quotes}multipeak effect{close_quotes}, {open_quotes}ghost effect{close_quotes}, and {open_quotes}probe fluctuations{close_quotes}, are found. In this (part 1) and the following paper (part 2), we discuss in detail how to separate the true Markov motion of LKs and their collective motions from these non-Markov motions. The average number of true and temporary LKs per ring (L = 512) are estimated to be {bar n}{sub true} = 3.44 and {bar n}{sub temp} = 3.0{sub 6}. The average chain length per true LKs is L{sub true} = 149. The diffusion coefficient of single LK is estimated to be d{sub 0} = 0.0172 bond{sup 2}/u.t. The mean-square displacement of LK coordinate {xi} along a ring, g(t) = ({xi}(t) - {xi}(0)){sup 2}, approaches the Markov line computed for the diffusion coefficient d{sub 0}/({bar n}{sub true} + {bar n}{sub temp}); this suggests that the temporary LKs join to the collective motion of LKs. The empirical entanglement spacing n{sub e} of this system is estimated to be 230 or slightly less; this n{sub e} = 120-133 estimated by Skolnick et al. 26 refs., 16 figs., 6 tabs.
State space orderings for Gauss-Seidel in Markov chains revisited
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.
SERS on carbon chain segments: monitoring locally surface chemistry
NASA Astrophysics Data System (ADS)
Kudelski, Andrzej; Pettinger, Bruno
2000-05-01
Carbon films deposited (at elevated temperatures) on SERS active metal substrates show remarkable fluctuations in Raman spectra, if a Raman microscope is used. In subsequently recorded spectra distinct sets of intense, but rather narrow Raman lines appear, which are related to vibrations of corresponding carbonaceous groups. These spectral fluctuations evidence an enduring surface chemistry producing a variety of carbon chain configurations, which get temporarily in contact with metal sites, the so-called `hot spots', that exhibit extremely large surface enhancements.
Goldberg, Ariel M; Rapp, Brenda
2008-03-01
Although considerable progress has been made in determining the cognitive architecture of spelling, less is known about the serial-order mechanism of spelling: the process(es) involved in producing each letter in the proper order. In this study, we investigate compound chaining as a theory of the serial-order mechanism of spelling. Chaining theories posit that the retrieval from memory of each element in a sequence is dependent upon the retrieval of previous elements. We examine this issue by comparing the performance of simple recurrent networks (a class of neural networks that we show can operate by chaining) with that of two individuals with acquired dysgraphia affecting the serial-order mechanism of spelling-the graphemic buffer. We compare their performance in terms of the effects of serial position, the effect of length on overall letter accuracy, and the effect of length on the accuracy of specific positions within the word. We find that the networks produce significantly different patterns of performance from those of the dysgraphics, indicating that compound chaining is not an appropriate theory of the serial-order mechanism of spelling.
Locality and Word Order in Active Dependency Formation in Bangla
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
Locality and Word Order in Active Dependency Formation in Bangla
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.
Locality and Word Order in Active Dependency Formation in Bangla.
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
The Mott-Hubbard Insulator: localization and topological quantum order
NASA Astrophysics Data System (ADS)
Martin, Richard M.
2010-03-01
An insulating state of condensed matter is characterized by localization of the center of mass of the electrons. This criterion can be addressed in terms of the ground state on a torus with boundary conditions ψK(x1+L,x2, ) = exp( i K L) ψK(x1,x2, ). As shown by Kohn[1], in an insulator the energy is insensitive to K as L ->∞, whereas in an ideal metal it increases as K^2. In addition, Souza, et al. derived expressions for the localization length in terms of the wavefunction as a function of K. The present work generalizes the arguments to provide a fundamental distinction between ``band'' and ``Mott-Hubbard'' insulators. The criteria involve only counting of electrons and experimentally measurable quantities independent of models, and they lead to the requirement that a Mott-Hubbard insulator with no broken local symmetry must have topological quantum order.[4pt] [1] W. Kohn, Phys. Rev. 133, A171 (1964)[0pt] [2] I. Souza, et al., Phys. Rev. B 62, 1666 (2000).
Local order and mobility of water molecules around ambivalent helices.
Bhattacharjee, Nicholus; Biswas, Parbati
2011-10-27
Water on a protein surface plays a key role in determining the structure and dynamics of proteins. Compared to the properties of bulk water, many aspects of the structure and dynamics of the water surrounding the proteins are less understood. It is interesting therefore to explore how the properties of the water within the solvation shell around the peptide molecule depend on its specific secondary structure. In this work we investigate the orientational order and residence times of the water molecules to characterize the structure, energetics, and dynamics of the hydration shell water around ambivalent peptides. Ambivalent sequences are identical sequences which display multiple secondary structures in different proteins. Molecular dynamics simulations of representative proteins containing variable helix, variable nonhelix, and conserved helix are also used to explore the local structure and mobility of water molecules in their vicinity. The results, for the first time, depict a different water distribution pattern around the conserved and variable helices. The water molecules surrounding the helical segments in variable helices are found to possess a less locally ordered structure compared to those around their corresponding nonhelical counterparts and conserved helices. The long conserved helices exhibit extremely high local residence times compared to the helical conformations of the variable helices, whereas the residence times of the nonhelical conformations of the variable helices are comparable to those of the short conserved helices. This differential pattern of the structure and dynamics of water molecules in the vicinity of conserved/variable helices may lend valuable insights for understanding the role of solvent effects in determining sequence ambivalency and help in improving the accuracy of water models used in the simulations of proteins.
Local density approximation results for bond length alternation in the infinite polyyne chain
NASA Astrophysics Data System (ADS)
Bylaska, Eric; Weare, John
1998-03-01
Calculations for large even numbered carbon ring molecules and band structure calculations for the infinite polyyne chain within the local density approximation are reported. We studied the alternation of bond lengths in this system as a function of size. Particular focus is on alternation in the infinite system. For intermediate and large sized Cn rings with n satisfying n=4N (doubly-antiaromatic rings) there is a substantial first order Jahn-Teller distortion which decreases for large N. On the other hand, for Cn rings satisfying n=4N+2 (doubly-aromatic rings) the second order Jahn-Teller distortion does not produce bond length alternation even by the large C_42 ring. The persistance of aromatic behavior in the very large carbon rings manifests itself in the band structure calculations by making the amount of bond length alternation predicted for the infinite polyyne chain extremely sensitive to the numerical treatment of the Brillouin zone. We have shown that the infinite polyyne has a finite amount of bond length alternation but the condensation energy is very small.
Local order, energy, and mobility of water molecules in the hydration shell of small peptides.
Agarwal, Manish; Kushwaha, Hemant R; Chakravarty, Charusita
2010-01-14
The extent to which the presence of a biomolecular solute modifies the local energetics of water molecules, as measured by the tagged molecule potential energy (TPE), is examined using molecular dynamics simulations of the beta-hairpin of 2GB1 and the alpha-helix of deca-alanine in water. The CHARMM22 force field, in conjunction with the TIP3P solvent water model, is used for the peptides, with simulations of TIP3P and SPC/E water used as benchmarks for the behavior of bulk solvent. TIP3P water is shown to have significantly lower local tetrahedral order and higher binding energy than SPC/E at the same state point. The TIP3P and SPC/E water models show very similar dynamical correlations in the TPE fluctuations on frequency scales greater than 0.1 cm(-1). In addition, the two models show the same linear correlation between mean tetrahedral order and binding energy, suggesting that the relationship between choice of water models and simulated hydration behavior may involve a complex interplay of static and dynamic factors. The introduction of a peptide in water modifies the local TPE of water molecules as a function of distance from the biomolecular interface. There is an oscillatory variation in the TPE with distance from the peptide for water molecules lying outside a 3 A radius and extending to at least 10 A. These variations are of the order of 2-5% of the bulk TPE value and are anticorrelated with variations in local tetrahedral order in terms of locations of maxima and minima, which may be understood in terms of the relative contribution of van der Waals and Coulombic contributions to the TPE. The distance-dependent variations in local order and energetics are essentially the same for the beta-hairpin of 2GB1 as well as deca-alanine. Within a radius of 3 A, the perturbation of the solvent structure is very significant with local TPEs that are 10-15% lower than the bulk value. The chemical identity of side-chain residues and the secondary structure play an
Order and localization in reaction-diffusion pattern
NASA Astrophysics Data System (ADS)
Holloway, David M.; Harrison, Lionel G.
1995-02-01
The present work is concerned with two aspects of pattern formation: pattern localization and degree of pattern order. In reaction-diffusion models, there are three major effects. These stem from the reaction terms, the diffusion terms and the presence or absence of precursor gradients. Global analysis of reaction terms at late stages of pattern formation is at present unavailable. Therefore, we study the effect of the diffusion terms and of precursor gradients with numerical solution in two models: the Brusselator and the Gierer-Meinhardt. Differences in response to changes in the diffusion terms and the precursor gradients are related to contrasts between the nonlinear kinetics of the two models. These models both have Hill coefficient 2; effects of higher cooperativities have recently been discussed by Hunding and Engelhardt [1].
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.
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.
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
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.
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
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.
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.
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.
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.
Anisotropy of the monomer random walk in a polymer melt: local-order and connectivity effects.
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
Anisotropy of the monomer random walk in a polymer melt: local-order and connectivity effects.
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.
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
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.
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.
Kosevich, Yuriy A; Gann, Vladimir V
2013-06-19
We study the localization of magnon states in finite defect-free Heisenberg spin-1/2 ferromagnetic chains placed in an inhomogeneous magnetic field with a constant spatial gradient. Continuous transformation from the extended magnon states to the localized Wannier-Zeeman states in a finite spin chain placed in an inhomogeneous field is described both analytically and numerically. We describe for the first time the non-monotonic dependence of the energy levels of magnons, both long and short wavelength, on the magnetic field gradient, which is a consequence of magnon localization in a finite spin chain. We show that, in contrast to the destruction of the magnon band and the establishment of the Wannier-Stark ladder in a vanishingly small field gradient in an infinite chain, the localization of magnon states at the chain ends preserves the memory of the magnon band. Essentially, the localization at the lower- or higher-field chain end resembles the localization of the positive- or negative-effective-mass band quasiparticles. We also show how the beat dynamics of coherent superposition of extended spin waves in a finite chain in a homogeneous or weakly inhomogeneous field transforms into magnon Bloch oscillations of the superposition of localized Wannier-Zeeman states in a strongly inhomogeneous field. We provide a semiclassical description of the magnon Bloch oscillations and show that the correspondence between the quantum and semiclassical descriptions is most accurate for Bloch oscillations of the magnon coherent states, which are built from a coherent superposition of a large number of the nearest-neighbour Wannier-Zeeman states.
High-order sampling schemes for path integrals and Gaussian chain simulations of polymers
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.
Singer, Philipp; Helic, Denis; Taraghi, Behnam; Strohmaier, Markus
2014-01-01
One of the most frequently used models for understanding human navigation on the Web is the Markov chain model, where Web pages are represented as states and hyperlinks as probabilities of navigating from one page to another. Predominantly, human navigation on the Web has been thought to satisfy the memoryless Markov property stating that the next page a user visits only depends on her current page and not on previously visited ones. This idea has found its way in numerous applications such as Google's PageRank algorithm and others. Recently, new studies suggested that human navigation may better be modeled using higher order Markov chain models, i.e., the next page depends on a longer history of past clicks. Yet, this finding is preliminary and does not account for the higher complexity of higher order Markov chain models which is why the memoryless model is still widely used. In this work we thoroughly present a diverse array of advanced inference methods for determining the appropriate Markov chain order. We highlight strengths and weaknesses of each method and apply them for investigating memory and structure of human navigation on the Web. Our experiments reveal that the complexity of higher order models grows faster than their utility, and thus we confirm that the memoryless model represents a quite practical model for human navigation on a page level. However, when we expand our analysis to a topical level, where we abstract away from specific page transitions to transitions between topics, we find that the memoryless assumption is violated and specific regularities can be observed. We report results from experiments with two types of navigational datasets (goal-oriented vs. free form) and observe interesting structural differences that make a strong argument for more contextual studies of human navigation in future work. PMID:25013937
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.
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
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
Inferring Sequential Order of Somatic Mutations during Tumorgenesis based on Markov Chain Model.
Kang, Hao; Cho, Kwang-Hyun; Zhang, Xiaohua Douglas; Zeng, Tao; Chen, Luonan
2015-01-01
Tumors are developed and worsen with the accumulated mutations on DNA sequences during tumorigenesis. Identifying the temporal order of gene mutations in cancer initiation and development is a challenging topic. It not only provides a new insight into the study of tumorigenesis at the level of genome sequences but also is an effective tool for early diagnosis of tumors and preventive medicine. In this paper, we develop a novel method to accurately estimate the sequential order of gene mutations during tumorigenesis from genome sequencing data based on Markov chain model as TOMC (Temporal Order based on Markov Chain), and also provide a new criterion to further infer the order of samples or patients, which can characterize the severity or stage of the disease. We applied our method to the analysis of tumors based on several high-throughput datasets. Specifically, first, we revealed that tumor suppressor genes (TSG) tend to be mutated ahead of oncogenes, which are considered as important events for key functional loss and gain during tumorigenesis. Second, the comparisons of various methods demonstrated that our approach has clear advantages over the existing methods due to the consideration on the effect of mutation dependence among genes, such as co-mutation. Third and most important, our method is able to deduce the ordinal sequence of patients or samples to quantitatively characterize their severity of tumors. Therefore, our work provides a new way to quantitatively understand the development and progression of tumorigenesis based on high throughput sequencing data. PMID:26451822
Kondo, Tomo; Isoda, Rieko; Uchimura, Takashi; Sugiyama, Mutsumi; Hamao, Kozue; Hosoya, Hiroshi
2012-01-13
Myosin II is activated by the monophosphorylation of its regulatory light chain (MRLC) at Ser19 (1P-MRLC). Its ATPase activity is further enhanced by MRLC diphosphorylation at Thr18/Ser19 (2P-MRLC). As these phosphorylated MRLCs are colocalized with their heavy chains at the contractile ring in dividing cells, we believe that the phosphorylated MRLC acts as a subunit of the activated myosin II during cytokinesis. However, the distinct role(s) of 1P- and 2P-MRLC during cytokinesis has not been elucidated. In this study, a monoclonal antibody (4F12) specific for 2P-MRLC was raised and used to examine the roles of 2P-MRLC in cultured mammalian cells. Our confocal microscopic observations using 4F12 revealed that 2P-MRLC localized to the contractile ring, and, unexpectedly, to the midzone also. Interestingly, 2P-MRLC did not colocalize with 1P-MRLC, myosin II heavy chain, and F-actin at the midzone. These results suggest that 2P-MRLC has a role different from that of 1P-MRLC at the midzone, and is not a subunit of myosin II. PMID:22166199
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
Thermal stability and ordering study of long- and short-alkyl chain phosphonic acid multilayers.
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.
Third-order nonlinear optical characterization of side-chain copolymers
NASA Astrophysics Data System (ADS)
Norwood, Robert A.; Sounik, James R.; Popolo, J.; Holcomb, Douglas P.
1991-12-01
Third order nonlinear optical properties of side-chain methacrylate copolymers incorporating 4-amino-4'-nitrostilbene, 4-oxy-4'nitrostilbene, and functionalized silicon phthalocyanine chromophores are measured by picosecond degenerate four wave mixing at 598 nm. The nonresonant stilbene system exhibits a pulse limited ultrafast response, while the resonant phthalocyanine system has a large excited state nonlinearity. Comparison of silicon phthalocyanine copolymers with solubilized guest/host systems dispersed in polymethylmethacrylate illustrate the importance of aggregation and phthalocyanine ring interaction in determining the linear optical properties and the magnitude and speed of the nonlinear optical response.
Low-power light guiding and localization in optoplasmonic chains obtained by directed self-assembly
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
Low-Power Light Guiding and Localization in Optoplasmonic Chains Obtained by Directed Self-Assembly
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
Low-Power Light Guiding and Localization in Optoplasmonic Chains Obtained by Directed Self-Assembly.
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
Mitigating valley-driven localization in atomically thin dopant chains in Si
NASA Astrophysics Data System (ADS)
Dusko, Amintor; Saraiva, A. L.; Koiller, Belita
2016-09-01
A theoretical study of the localization properties of nanowires of dopants in silicon (Si) fabricated by ionic implantation or scanning tunnel microscope lithography is presented for a model incorporating the currently unavoidable imprecision in individual donor positioning. Experiments have shown that Ohm's law holds in some cases, in apparent defiance to the Anderson localization theory in one dimension. We investigate how valley interference affects the traditional theory of electronic structure of disordered systems. Each isolated donor orbital is realistically described by multivalley effective-mass theory. We extend this model to describe chains of donors as a linear combination of dopant orbitals. Disorder in donor positioning is taken into account, leading to an intricate disorder distribution of hoppings between nearest-neighbor donor sites (donor-donor tunnel coupling)—an effect of valley interference. A decay length, related to the usual localization length, is obtained for phosphorous (P) donor chains from a transfer-matrix approach and is further compared with the chain length. We quantitatively determine the impact of uncertainties δ R in the implantation position relative to a target and also compare our results with those obtained without valley interference. We analyze systematically the aimed interdonor separation dependence (R0) and show that fairly diluted donor chains (R0=7.7 nm) may be as long as 100 nm before the effective onset of Anderson localization, as long as the positioning error is under a lattice parameter (δ R <0.543 nm).
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.
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.
Ordering of anisotropic polarizable polymer chains on the full many-body level.
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
Global and short-range entanglement properties in excited, many-body localized spin chains
NASA Astrophysics Data System (ADS)
West, Colin; Wei, Tzu-Chieh
Many-body localization is a manifestation of the violation of the eigenstate thermalization hypothesis. As one of many characteristic features, eigenstates in a many-body localized regime have been observed to obey an area law in the scaling of the entanglement entropy. Consequently, such states can be efficiently represented by matrix product states (MPS). Here, we use the SIMPS algorithm proposed by Yu, Pekker, and Clark to numerically access these excited states in spin chains with disorder, and study them from the perspective of their global and short range entanglement properties, as well as through other local observables. We compare the behavior across excited states as the strength of disorder varies.
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.
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.
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…
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.
Local Ordering in Disordered Systems under Extreme Conditions
Di Cicco, Andrea; Principi, Emiliano; Minicucci, Marco; De Panfilis, Simone; Trapananti, Angela; Filipponi, Adriano
2007-02-02
Recent advances in data-analysis and instrumentation allowed us to perform x-ray absorption (XAS) studies of liquids, undercooled liquids and glasses under high-temperature and/or high-pressure conditions. The experimental set-up used for combined XAS and x-ray diffraction with synchrotron radiation at the ESRF is briefly shown. Advances in XAS data-analysis allowing detailed structural insight about pair and higher-order distributions are also mentioned. Applications to liquid and undercooled liquid metals like Cu, and Sn under pressure are briefly discussed.
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
Reduced order models based on local POD plus Galerkin projection
NASA Astrophysics Data System (ADS)
Rapún, María-Luisa; Vega, José M.
2010-04-01
A method is presented to accelerate numerical simulations on parabolic problems using a numerical code and a Galerkin system (obtained via POD plus Galerkin projection) on a sequence of interspersed intervals. The lengths of these intervals are chosen according to several basic ideas that include an a priori estimate of the error of the Galerkin approximation. Several improvements are introduced that reduce computational complexity and deal with: (a) updating the POD manifold (instead of calculating it) at the end of each Galerkin interval; (b) using only a limited number of mesh points to calculate the right hand side of the Galerkin system; and (c) introducing a second error estimate based on a second Galerkin system to account for situations in which qualitative changes in the dynamics occur during the application of the Galerkin system. The resulting method, called local POD plus Galerkin projection method, turns out to be both robust and efficient. For illustration, we consider a time-dependent Fisher-like equation and a complex Ginzburg-Landau equation.
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.
Disorder from order among anisotropic next-nearest-neighbor Ising spin chains in SrHo2O4
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
Kurita, Rei
2015-12-01
We experimentally study the structural properties of a sediment of size distributed colloids. By determining each particle size using a size estimation algorithm, we are able to investigate the relationship between local environment and local ordering. Our results show that ordered environments of particles tend to generate where the local particle-size distribution is within 5%. In addition, we show that particles whose size is close to the average size have 12 coordinate neighbors, which matches the coordination number of the fcc and hcp crystals. On the other hand, bcc structures are observed around larger particles. Our results represent experiments to show a size dependence of the specific ordering in colloidal systems.
Noniterative local second order Møller-Plesset theory: Convergence with local correlation space
NASA Astrophysics Data System (ADS)
Maslen, P. E.; Head-Gordon, M.
1998-11-01
We extend our noniterative local correlation method [P. E. Maslen and M. Head-Gordon, Chem. Phys. Lett., 283, 102 (1998)] by defining a hierarchy of local spaces, ranging from small to large. The accuracy of the local method is then examined as a function of the size of the local space. A medium size local space recovers 98% of the MP2 correlation energy, and reproduces fine details of the potential energy surface such as rotational barriers with an RMS error of 0.2 kcal/mol and a maximum error of 0.4 kcal/mol. A large local space recovers 99.5% of the correlation energy and yields rotational barriers with a RMS error of 0.05 kcal/mol and a maximum error of 0.1 kcal/mol, at significantly increased computational cost.
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.
An efficient algorithm to perform local concerted movements of a chain molecule.
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
An Efficient Algorithm to Perform Local Concerted Movements of a Chain Molecule
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
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
Limiting phase trajectories and the origin of energy localization in nonlinear oscillatory chains.
Manevitch, L I; Smirnov, V V
2010-09-01
We demonstrate that the modulation instability of the zone-boundary mode in a finite (periodic) Fermi-Pasta-Ulam chain is the necessary but not sufficient condition for the efficient energy transfer by localized excitations. This transfer results from the exclusion of complete energy exchange between spatially different parts of the chain, and the excitation level corresponding to that turns out to be twice more than threshold of zone-boundary mode's instability. To obtain this result one needs in far going extension of the beating concept to a wide class of finite oscillatory chains. In turn, such an extension leads to description of energy exchange and transition to energy localization and transfer in terms of effective particles and limiting phase trajectories. The effective particles appear naturally when the frequency spectrum crowding ensures the resonance interaction between zone-boundary and two nearby nonlinear normal modes, but there are no additional resonances. We show that the limiting phase trajectories corresponding to the most intensive energy exchange between effective particles can be considered as an alternative to nonlinear normal modes, which describe the stationary process.
Weakly nonlinear localization for a 1-D FPU chain with clustering zones
NASA Astrophysics Data System (ADS)
Martínez-Farías, F.; Panayotaros, P.; Olvera, A.
2014-12-01
We study weakly nonlinear spatially localized solutions of a Fermi-Pasta-Ulam model describing a unidimensional chain of particles interacting with a number of neighbors that can vary from site to site. The interaction potential contains quadratic and quartic terms, and is derived from a nonlinear elastic network model proposed by Juanico et al. [1]. The FPU model can be also derived for arbitrary dimensions, under a small angular displacement assumption. The variable interaction range is a consequence of the spatial inhomogeneity in the equilibrium particle distribution. We here study some simple one-dimensional examples with only a few, well defined agglomeration regions. These agglomerations are seen to lead to spatially localized linear modes and gaps in the linear spectrum, which in turn imply a normal form that has spatially localized periodic orbits.
Symmetry-protected topological order in magnetization plateau states of quantum spin chains
NASA Astrophysics Data System (ADS)
Takayoshi, Shintaro; Totsuka, Keisuke; Tanaka, Akihiro
2015-04-01
A symmetry-protected topologically ordered phase is a short-range entangled state, for which some imposed symmetry prohibits the adiabatic deformation into a trivial state which lacks entanglement. In this paper we argue that magnetization plateau states of one-dimensional antiferromagnets which satisfy the conditions S -m ∈ odd integer, where S is the spin quantum number and m the magnetization per site, can be identified as symmetry-protected topological states if an inversion symmetry about the link center is present. This assertion is reached by mapping the antiferromagnet into a nonlinear sigma model type effective field theory containing a novel Berry phase term (a total derivative term) with a coefficient proportional to the quantity S -m , and then analyzing the topological structure of the ground state wave functional which is inherited from the latter term. A boson-vortex duality transformation is employed to examine the topological stability of the ground state in the absence/presence of a perturbation violating link-center inversion symmetry. Our prediction based on field theories is verified by means of a numerical study of the entanglement spectra of actual spin chains, which we find to exhibit twofold degeneracies when the aforementioned condition is met. We complete this study with a rigorous analysis using matrix product states.
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.
Vaisberg, E A; Grissom, P M; McIntosh, J R
1996-05-01
We describe two dynein heavy chain (DHC)-like polypeptides (DHCs 2 and 3) that are distinct from the heavy chain of conventional cytoplasmic dynein (DHC1) but are expressed in a variety of mammalian cells that lack axonemes. DHC2 is a distant member of the "cytoplasmic" branch of the dynein phylogenetic tree, while DHC3 shares more sequence similarity with dynein-like polypeptides that have been thought to be axonemal. Each cytoplasmic dynein is associated with distinct cellular organelles. DHC2 is localized predominantly to the Golgi apparatus. Moreover, the Golgi disperses upon microinjection of antibodies to DHC2, suggesting that this motor is involved in establishing proper Golgi organization. DCH3 is associated with as yet unidentified structures that may represent transport intermediates between two or more cytoplasmic compartments. Apparently, specific cytoplasmic dyneins, like individual members of the kinesin superfamily, play unique roles in the traffic of cytomembranes.
Critical excitation spectrum of a quantum chain with a local three-spin coupling
McCabe, John F.; Wydro, Tomasz
2011-09-15
Using the phenomenological renormalization group (PRG), we evaluate the low-energy excitation spectrum along the critical line of a quantum spin chain having a local interaction between three Ising spins and longitudinal and transverse magnetic fields, i.e., a Turban model. The low-energy excitation spectrum found with the PRG agrees with the spectrum predicted for the (D{sub 4},A{sub 4}) conformal minimal model under a nontrivial correspondence between translations at the critical line and discrete lattice translations. Under this correspondence, the measurements confirm a prediction that the critical line of this quantum spin chain and the critical point of the two-dimensional three-state Potts model are in the same universality class.
Mikhailov, I.D.; Zhuravskii, L.V.
1987-11-01
A method is proposed for calculating the vibrational-state density averaged over all configurations for a polymer chain with Markov disorder. The method is based on using a group of centrally symmetric gauge transformations that reduce the dynamic matrix for along polymer chain to renormalized dynamic matrices for short fragments. The short-range order is incorporated exactly in the averaging procedure, while the long-range order is incorporated in the self-consistent field approximation. Results are given for a simple skeletal model for a polymer containing tacticity deviations of Markov type.
Brothers, Michael C; Geissler, Brett; Hisao, Grant S; Satchell, Karla J F; Wilson, Brenda A; Rienstra, Chad M
2014-04-01
(1)H, (13)C, and (15)N chemical shift assignments are presented for the isolated four-helical bundle membrane localization domain (MLD) from Pasteurella multocida toxin (PMT) in its solution state. We have assigned 99% of all backbone and side-chain carbon atoms, including 99% of all backbone residues excluding proline amide nitrogens. Secondary chemical shift analysis using TALOS+ demonstrates four helices, which align with those observed within the MLD in the crystal structure of the C-terminus of PMT (PDB 2EBF) and confirm the use of the available crystal structures as templates for the isolated MLDs.
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 TODT
ERIC Educational Resources Information Center
Nilsen, Sven; Herlofsen, Camilla
2012-01-01
The topic of this article is the chain of actions in special education in Norwegian compulsory schooling. The main research question is: how do local practise concur with national regulations and guidelines in different phases of the chain of actions in special education? The study is carried out as an evaluation study. The criteria on which the…
Long-range magnetic order and interchain interactions in the S=2 chain system MnCl3 (bpy)
Fishman, Randy S.; Shinozaki, Shin-ichi; Okutani, Akira; Yoshizawa, Daichi; Kida, Takanori; Hagiwara, Masayuki; Meisel, Mark W.
2016-09-28
Here,more » a compound with very weakly interacting chains, MnCl3(bpy), has attracted a great deal of attention as a possible S=2 Haldane chain. However, long-range magnetic order of the chains prevents the Haldane gap from developing below 11.5 K. Based on a four-sublattice model, a description of the antiferromagnetic resonance (AFMR) spectrum up to frequencies of 1.5 THz and magnetic fields up to 50 T indicates that the interchain coupling is indeed quite small but that the Dzaloshinskii-Moriya interaction produced by broken inversion symmetry is substantial (0.12 meV). In addition, the antiferromagnetic, nearest-neighbor interaction within each chain (3.3 meV) is significantly stronger than previously reported. The excitation spectrum of this S=2 compound is well described by a 1/S expansion about the classical limit.« less
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.
NASA Astrophysics Data System (ADS)
Duan, Y. F.; Duan, Y. F.; Yao, K. L.; Yao, K. L.; Yao, K. L.; Chen, J. S.
The ground state properties and spin-density wave of a class of quasi-one dimensional polymeric organic and inorganic chains are studied by the mean-field theory and the Hartree-Fock approximation. The topological structure of the bipartite lozenge chain possesses a flat-band structure of the energy band. In the ground state, the electrons along the chain will form an antiferromagnetic spin-density wave. Away from half filling, a very rich magnetic phase diagram has been found. The ferrimagnetic ground state of the system will be more stable with increasing of the on-site Hubbard term.
Oscillator strengths, first-order properties, and nuclear gradients for local ADC(2)
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.
Oscillator strengths, first-order properties, and nuclear gradients for local ADC(2).
Schütz, Martin
2015-06-01
We describe theory and implementation of oscillator strengths, orbital-relaxed first-order properties, and nuclear gradients for the local algebraic diagrammatic construction scheme through second order. The formalism is derived via time-dependent linear response theory based on a second-order unitary coupled cluster model. The implementation presented here is a modification of our previously developed algorithms for Laplace transform based local time-dependent coupled cluster linear response (CC2LR); the local approximations thus are state specific and adaptive. The symmetry of the Jacobian leads to considerable simplifications relative to the local CC2LR method; as a result, a gradient evaluation is about four times less expensive. Test calculations show that in geometry optimizations, usually very similar geometries are obtained as with the local CC2LR method (provided that a second-order method is applicable). As an exemplary application, we performed geometry optimizations on the low-lying singlet states of chlorophyllide a.
Local slowdown of translation by nonoptimal codons promotes nascent-chain recognition by SRP in vivo
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
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
NASA Astrophysics Data System (ADS)
Li, Najun; Lu, Jianmei; Xu, Qingfeng; Wang, Lihua
2006-09-01
A new series of aromatic azobenzol compounds containing vinyl have been designed as monomers. The azobenzene-containing side-chain polymers containing azo NLO chromophore in each side chain have been synthesized via free radical polymerization. FT-IR, elemental analysis and 1H NMR were performed to characterize the azo monomers. The molecular weight of the polymers and their distribution were determined by gel permeation chromatography (GPC). The third-order NLO coefficient of azo monomers and their polymers were measured by degenerated four wave mixing (DFWM) technique. As a result, the enhancement of the molecular conjugation and the increase of the NLO chromophore concentration in the molecular chain contribute much to heightening the third-order NLO effect. The electronic effect of substituent on the azobenzol group and the push-pull electronic structure contributes much to enhancing the NLO property.
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
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
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.
Mendoza-Arenas, J J; Clark, S R; Jaksch, D
2015-04-01
In this work we analyze the simultaneous emergence of diffusive energy transport and local thermalization in a nonequilibrium one-dimensional quantum system, as a result of integrability breaking. Specifically, we discuss the local properties of the steady state induced by thermal boundary driving in a XXZ spin chain with staggered magnetic field. By means of efficient large-scale matrix product simulations of the equation of motion of the system, we calculate its steady state in the long-time limit. We start by discussing the energy transport supported by the system, finding it to be ballistic in the integrable limit and diffusive when the staggered field is finite. Subsequently, we examine the reduced density operators of neighboring sites and find that for large systems they are well approximated by local thermal states of the underlying Hamiltonian in the nonintegrable regime, even for weak staggered fields. In the integrable limit, on the other hand, this behavior is lost, and the identification of local temperatures is no longer possible. Our results agree with the intuitive connection between energy diffusion and thermalization.
Mendoza-Arenas, J J; Clark, S R; Jaksch, D
2015-04-01
In this work we analyze the simultaneous emergence of diffusive energy transport and local thermalization in a nonequilibrium one-dimensional quantum system, as a result of integrability breaking. Specifically, we discuss the local properties of the steady state induced by thermal boundary driving in a XXZ spin chain with staggered magnetic field. By means of efficient large-scale matrix product simulations of the equation of motion of the system, we calculate its steady state in the long-time limit. We start by discussing the energy transport supported by the system, finding it to be ballistic in the integrable limit and diffusive when the staggered field is finite. Subsequently, we examine the reduced density operators of neighboring sites and find that for large systems they are well approximated by local thermal states of the underlying Hamiltonian in the nonintegrable regime, even for weak staggered fields. In the integrable limit, on the other hand, this behavior is lost, and the identification of local temperatures is no longer possible. Our results agree with the intuitive connection between energy diffusion and thermalization. PMID:25974460
Kikkawa, Yamato . E-mail: yamato@sapmed.ac.jp; Mochizuki, Yoichi; Miner, Jeffrey H.; Mitaka, Toshihiro
2005-04-15
Most interstitia between epithelial and endothelial cells contain basal laminae (BLs), as defined by electron microscopy. However, in liver, the sinusoidal interstitium (called space of Disse) between hepatocytes and sinusoidal endothelial cells (SECs) lacks BLs. Because laminins are major components of BLs throughout the body, whether laminins exist in sinusoids has been a controversial issue. Despite recent advances, the distribution and expression of laminin chains have not been well defined in mammalian liver. Here, using a panel of antibodies, we examined laminins in normal and regenerating mouse livers. Of {alpha} chains, {alpha}5 was widely observed in all BLs except for sinusoids, while the other {alpha} chains were variously expressed in Glisson's sheath and central veins. Laminin {gamma}1 was also distributed to all BLs except for sinusoids. Although the {beta}2 chain was observed in all BLs and sinusoids, the expression of {beta}1 chain was restricted to Glisson's sheath. Detailed analysis of regenerating liver revealed that {alpha}1 and {gamma}1 chains appeared in sinusoids and were produced by stellate cells. The staining of {alpha}1 and {gamma}1 chains reached its maximum intensity at 6 days after two-thirds partial hepatectomy (PHx). Moreover, in vitro studies showed that {alpha}1-containing laminin promoted spreading of sinusoidal endothelial cells (SECs) isolated from normal liver, but not other hepatic cells. In addition, SECs isolated from regenerating liver elongated pseudopodia on {alpha}1-containing laminin more so than did cells from normal liver. The transient expression of laminin {alpha}1 may promote formation of sinusoids after PHx.
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
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
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.
Magnetic ordering in the frustrated J1 - J2 Ising chain candidate BaNd2O4
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
Selimyan, Roza; Gerstein, Rachel M.; Ivanova, Irina; Precht, Patricia; Subrahmanyam, Ramesh; Perlot, Thomas; Alt, Frederick W.; Sen, Ranjan
2013-01-01
Multiple epigenetic marks have been proposed to contribute to the regulation of antigen receptor gene assembly via V(D)J recombination. Here we provide a comprehensive view of DNA methylation at the immunoglobulin heavy chain (IgH) gene locus prior to and during V(D)J recombination. DNA methylation did not correlate with the histone modification state on unrearranged alleles, indicating that these epigenetic marks were regulated independently. Instead, pockets of tissue-specific demethylation were restricted to DNase I hypersensitive sites within this locus. Though unrearranged diversity (DH) and joining (JH) gene segments were methylated, DJH junctions created after the first recombination step were largely demethylated in pro-, pre-, and mature B cells. Junctional demethylation was highly localized, B-lineage-specific, and required an intact tissue-specific enhancer, Eμ. We propose that demethylation occurs after the first recombination step and may mark the junction for secondary recombination. PMID:23382652
Selimyan, Roza; Gerstein, Rachel M; Ivanova, Irina; Precht, Patricia; Subrahmanyam, Ramesh; Perlot, Thomas; Alt, Frederick W; Sen, Ranjan
2013-01-01
Multiple epigenetic marks have been proposed to contribute to the regulation of antigen receptor gene assembly via V(D)J recombination. Here we provide a comprehensive view of DNA methylation at the immunoglobulin heavy chain (IgH) gene locus prior to and during V(D)J recombination. DNA methylation did not correlate with the histone modification state on unrearranged alleles, indicating that these epigenetic marks were regulated independently. Instead, pockets of tissue-specific demethylation were restricted to DNase I hypersensitive sites within this locus. Though unrearranged diversity (D(H)) and joining (J(H)) gene segments were methylated, DJ(H) junctions created after the first recombination step were largely demethylated in pro-, pre-, and mature B cells. Junctional demethylation was highly localized, B-lineage-specific, and required an intact tissue-specific enhancer, Eμ. We propose that demethylation occurs after the first recombination step and may mark the junction for secondary recombination.
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.
Spin Dynamics in Two-Dimensional Arrays of Quantum Dots with Local Ordering of Nanoclusters
Zinovieva, A. F.; Dvurechenskii, A. V.; Stepina, N. P.; Nikiforov, A. I.; Lyubin, A. S.; Sobolev, N.; Carmo, M. C.
2011-12-23
Electron paramagnetic resonance (EPR) is used to probe the spin dynamics in two-dimensional (2D) quantum dot (QD) arrays with local ordering of nanoclusters. A careful examination of EPR line shape, width and g-factor values allow us to attribute this signal to the electrons localized in the strain-induced potential wells in Si in the vicinity of the Ge dots. The strong orientation dependence of EPR line width is defined by changing localization degree of electrons at different magnetic field directions. The theoretical approximation of orientation dependence of EPR line width allows estimating the effective radius of electron localization, as {approx}80 nm.
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.
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.
Doughty, Benjamin; Yin, Panchao; Ma, Ying-Zhong
2016-07-23
The continued development and application of surfactant-encapsulated polyoxometalates (SEPs) relies on understanding the ordering and organization of species at their interface and how these are impacted by the various local environments to which they are exposed. In this paper, we report on the equilibrium properties of two common SEPs adsorbed to the air–water interface and probed with surface-specific vibrational sum-frequency generation (SFG) spectroscopy. These results reveal clear shifts in vibrational band positions, the magnitude of which scales with the charge of the SEP core, which is indicative of a static field effect on the surfactant coating and the associated localmore » chemical environment. This static field also induces ordering in surrounding water molecules that is mediated by charge screening via the surface-bound surfactants. From these SFG measurements, we are able to show that Mo132-based SEPs are more polar than Mo72V30 SEPs. Disorder in the surfactant chain packing at the highly curved SEP surfaces is attributed to large conic volumes that can be sampled without interactions with neighboring chains. Measurements of adsorption isotherms yield free energies of adsorption to the air–water interface of -46.8 ± 0.4 and -44.8 ± 1.2 kJ/mol for the Mo132 and Mo72V30 SEPs, respectively, indicating a strong propensity for the fluid surface. Finally, the influence of intermolecular interactions on the surface adsorption energies is discussed.« less
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.
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 NH 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.
The diffuse-scattering method for investigating locally ordered binary solid solutions
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.
Sugawara, Akira; Fukunaga, Kei-ichi; Scheinfein, M. R.; Kobayashi, H.; Kitagawa, H.; Tonomura, A.
2007-12-24
The magnetic structure within circular chains composed of 30-nm-diameter, polymer-coated nickel particles was studied by electron holography. The magnetic flux closure due to dipolar coupling was confirmed at zero external magnetic field. Its long-range order parameter was determined from the magnitude of the electron phase shift, and it was found to decrease more rapidly than that of bulk nickel as a function of temperature. The results of Monte Carlo simulations indicated that the temperature variation of the order-parameter was explained in terms of weakened dipolar coupling field ascribed to the decay of the bulk magnetization and enhanced thermal fluctuations.
NASA Astrophysics Data System (ADS)
Suhai, Sándor
1994-11-01
Linear equidistant and bond-alternating infinite chains of hydrogen atoms have been investigated by the ab initio crystal-orbital method at the Hartree-Fock (HF) level, by including electron correlation up to the complete fourth order of the Mo/ller-Plesset perturbation theory (MP4-PT), and by using different versions of density-functional theory (DFT). The Bloch functions have been expanded in all cases in a series of high-quality atomic-orbital basis sets and complemented by extended sets of polarization functions up to 6s3p2d1f per H atom. In order to compare the performance of the PT and DFT methods, several physical properties have been computed at all theoretical levels including lattice geometry, cohesive energy, mechanisms of bond alternation (Peierls instability), and energetic features of nonequilibrium configurations (dissociation). For these latter quantities, both spin-restricted (RHF) and unrestricted (UHF) wave functions have been employed in all orders of PT. The methods described have been used parallel to infinite chains and to the H2 molecule, to be able to check their accuracy on experiments. In the case of the DFT, six different functionals (combining Slater and Becke exchange with local and gradient-corrected correlation potentials) have been utilized to test their accuracy in comparison with the MP4 results.
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.
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
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.
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.
High-order localized spoof surface plasmon resonances and experimental verifications
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
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.
High-order localized spoof surface plasmon resonances and experimental verifications
NASA Astrophysics Data System (ADS)
Liao, Zhen; Luo, Yu; Fernández-Domínguez, Antonio I.; Shen, Xiaopeng; Maier, Stefan A.; Cui, Tie Jun
2015-04-01
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.
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).
High-order spoof localized surface plasmons supported on a complementary metallic spiral structure
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
Absence of Néel order in Heisenberg chains: Long-range antiferromagnetic interactions
NASA Astrophysics Data System (ADS)
Pacobahyba, J. T.; Nunes, Wagner; de Sousa, J. Ricardo
2004-03-01
We have studied the Heisenberg chain with long-range antiferromagnetic interactions proportional to (-1)n/np (n=1,2,…,∞) by the method of a double-time-temperature Green’s function within Tyablikov’s decoupling approximation. Using the two-sublattice approach developed by Hewson and ter Haar, and solving the equation of motion for the Green’s function, we obtain the Néel temperature TN as a function of p. We have conjectured that for all p>1 the present approach predicts orientational disorder at all finite temperatures (i.e., TN=0). Our results are in accordance with spin-wave arguments and disagreement with renormalization group that predicts a phase transition at p≃1.85 at T=0.
Decision Support from Local Data: Creating Adaptive Order Menus from Past Clinician Behavior
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
Extension of local-type inequality for the higher order correlation functions
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.
Sun, Qiuyang; Pelczer, István; Riviello, Gregory; Wu, Re-Bing; Rabitz, Herschel
2015-11-28
The wide success of quantum optimal control in experiments and simulations is attributed to the properties of the control landscape, defined by the objective value as a functional of the controls. Prior analysis has shown that on satisfaction of some underlying assumptions, the landscapes are free of suboptimal traps that could halt the search for a global optimum with gradient-based algorithms. However, violation of one particular assumption can give rise to a so-called singular control, possibly bringing about local traps on the corresponding landscapes in some particular situations. This paper theoretically and experimentally demonstrates the existence of singular traps on the landscape in linear spin-1/2 chains with Ising couplings between nearest neighbors and with certain field components set to zero. The results in a two-spin example show how a trap influences the search trajectories passing by it, and how to avoid encountering such traps in practice by choosing sufficiently strong initial control fields. The findings are also discussed in the context of the generally observed success of quantum control. PMID:26478216
Sivagurunathan, Senthilkumar; Schnittker, Robert R.; Nandini, Swaran; Plamann, Michael D.; King, Stephen J.
2013-01-01
Cytoplasmic dynein is responsible for the transport and delivery of cargoes in organisms ranging from humans to fungi. Dysfunction of dynein motor machinery due to mutations in dynein or its activating complex dynactin can result in one of several neurological diseases in mammals. The mouse Legs at odd angles (Loa) mutation in the tail domain of the dynein heavy chain has been shown to lead to progressive neurodegeneration in mice. The mechanism by which the Loa mutation affects dynein function is just beginning to be understood. In this work, we generated the dynein tail mutation observed in Loa mice into the Neurospora crassa genome and utilized cell biological and complementing biochemical approaches to characterize how that tail mutation affected dynein function. We determined that the Loa mutation exhibits several subtle defects upon dynein function in N. crassa that were not seen in mice, including alterations in dynein localization, impaired velocity of vesicle transport, and in the biochemical properties of purified motors. Our work provides new information on the role of the tail domain on dynein function and points out areas of future research that will be of interest to pursue in mammalian systems. PMID:22991199
Sivagurunathan, Senthilkumar; Schnittker, Robert R; Nandini, Swaran; Plamann, Michael D; King, Stephen J
2012-09-01
Cytoplasmic dynein is responsible for the transport and delivery of cargoes in organisms ranging from humans to fungi. Dysfunction of dynein motor machinery due to mutations in dynein or its activating complex dynactin can result in one of several neurological diseases in mammals. The mouse Legs at odd angles (Loa) mutation in the tail domain of the dynein heavy chain has been shown to lead to progressive neurodegeneration in mice. The mechanism by which the Loa mutation affects dynein function is just beginning to be understood. In this work, we generated the dynein tail mutation observed in Loa mice into the Neurospora crassa genome and utilized cell biological and complementing biochemical approaches to characterize how that tail mutation affected dynein function. We determined that the Loa mutation exhibits several subtle defects upon dynein function in N. crassa that were not seen in mice, including alterations in dynein localization, impaired velocity of vesicle transport, and in the biochemical properties of purified motors. Our work provides new information on the role of the tail domain on dynein function and points out areas of future research that will be of interest to pursue in mammalian systems.
High energy x-ray scattering studies of the local order in liquid Al
Mauro, N.A.; Bendert, J.C.; Vogt, A.J.; Gewin, J.M.; Kelton, K.F.
2012-10-23
The x-ray structure factors and densities for liquid aluminum from 1123 K to 1273 K have been measured using the beamline electrostatic levitator. Atomic structures as a function of temperature have been constructed from the diffraction data with reverse Monte Carlo simulations. An analysis of the local atomic structures in terms of the Honeycutt-Andersen indices indicates a high degree of icosahedral and distorted icosahedral order, a modest amount of body-centered cubic order, and marginal amounts of face-centered cubic and hexagonal close-packed order.
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
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.
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.
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.
Bauersachs, Thorsten; Mudimu, Opayi; Schulz, Rüdiger; Schwark, Lorenz
2014-02-01
N2-fixing heterocystous cyanobacteria have been shown to hold a suite of unique glycolipids, so-called heterocyst glycolipids (HGs), as part of the heterocyst cell envelope. It was also demonstrated that the distribution of these components bears a high level of chemotaxonomic information, which allows distinguishing heterocystous cyanobacteria of the order Nostocales on a family or even genus level. Here we report the heterocyst glycolipid composition of five representatives of the order Stigonematales (Fischerella muscicola, Fischerella sp., Nostochopsis lobatus, Westiellopsis prolifica and Westiellopsis sp.), which have largely escaped a detailed investigation of their HG content so far. All analyzed strains contained a similar qualitative mixture of HGs with 1-(O-hexose)-3,29,31-dotriacontanetriol (HG32 triol) dominating over minor quantities of 1-(O-hexose)-29-keto-3,31-dotriacontanediol (HG32 keto-diol). When viewed in conjunction with previous culture studies on the HG composition of heterocystous cyanobacteria, our results demonstrate that HG32 triols and their corresponding keto-diol varieties are characteristic biological markers for heterocystous cyanobacteria of the order Stigonematales. Given that these N2-fixers primarily occur in tropical to subtropical freshwater lakes and subaerial habitats, the presence of HG32 triols and keto-diols in sedimentary sequences may offer additional information on climatic conditions in palaeoenvironmental studies. PMID:24361292
Reduced-order spectral data modeling based on local proper orthogonal decomposition.
Cho, Woon; Sahyoun, Samir; Djouadi, Seddik M; Koschan, Andreas; Abidi, Mongi A
2015-05-01
Spectral imaging typically generates a large amount of high-dimensional data that are acquired in different sub-bands for each spatial location of interest. The high dimensionality of spectral data imposes limitations on numerical analysis. As such, there is an emerging demand for robust data compression techniques with loss of less relevant information to manage real spectral data. In this paper, we describe a reduced-order data modeling technique based on local proper orthogonal decomposition (POD) in order to compute low-dimensional models by projecting high-dimensional clusters onto subspaces spanned by local reduced-order bases. We refer to the proposed method as the local-based approach because POD finds locally optimal solutions on each group split by k-means clustering. Experimental results are reported on three public domain databases and an in-house database. Comparisons with three leading spectral recovery techniques, three decomposition techniques used for hyperspectral imaging, and two baseline techniques show that the proposed method leads to promising improvement on spectral and colorimetric accuracy corresponding to the reconstructed spectral reflectance. PMID:26366895
Reduced-order spectral data modeling based on local proper orthogonal decomposition.
Cho, Woon; Sahyoun, Samir; Djouadi, Seddik M; Koschan, Andreas; Abidi, Mongi A
2015-05-01
Spectral imaging typically generates a large amount of high-dimensional data that are acquired in different sub-bands for each spatial location of interest. The high dimensionality of spectral data imposes limitations on numerical analysis. As such, there is an emerging demand for robust data compression techniques with loss of less relevant information to manage real spectral data. In this paper, we describe a reduced-order data modeling technique based on local proper orthogonal decomposition (POD) in order to compute low-dimensional models by projecting high-dimensional clusters onto subspaces spanned by local reduced-order bases. We refer to the proposed method as the local-based approach because POD finds locally optimal solutions on each group split by k-means clustering. Experimental results are reported on three public domain databases and an in-house database. Comparisons with three leading spectral recovery techniques, three decomposition techniques used for hyperspectral imaging, and two baseline techniques show that the proposed method leads to promising improvement on spectral and colorimetric accuracy corresponding to the reconstructed spectral reflectance.
Local bias induced ferroelectricity in manganites with competing charge and orbital order states.
Figueiras, Fábio G N; Bdikin, Igor K; Amaral, Vitor B S; Kholkin, Andrei L
2014-03-14
Perovskite-type manganites, such as Pr1-xCaxMnO3, La1-xCaxMnO3 and La1-xSrxMnO3 solid solutions, are set forth as a case study of ferroelectricity formation mechanisms associated with the appearance of site- and bond-centered orbital ordering which breaks structural inversion symmetry. Even though the observation of macroscopic ferroelectricity may be hindered by the finite conductivity of manganites, polarization can still exist in nanoscale volumes. We use Piezoresponse Force Microscopy to probe local bias induced modifications of electrical and electromechanical properties at the manganite surface. Clear bias-induced piezocontrast and local hysteresis loops are observed for La0.89Sr0.11MnO3 and Pr0.60Ca0.40MnO3 compounds providing convincing evidence of the existence of locally induced polar states well above the transition temperature of the CO phase, while the reference samples without CO behavior show no ferroelectric-like response. Such coexistence of ferroelectricity and magnetism in manganites due to the charge ordering (CO) under locally applied electric field opens up a new pathway to expand the phase diagrams of such systems and to achieve spatially localized multiferroic effects with a potential to be used in a new generation of memory cells and data processing circuits. PMID:24477353
Local Stress Control of Spatiotemporal Ordering of Colloidal Crystals in Complex Flows
NASA Astrophysics Data System (ADS)
Shereda, Laura T.; Larson, Ronald G.; Solomon, Michael J.
2008-07-01
We show that spin coating, an unsteady, nonuniform shear flow, produces spatiotemporal variation in the crystal order of concentrated colloidal dispersions that is a universal function of the local reduced critical stress and the macroscopic strain. The dependence of the crystal quality of model poly(methyl methacrylate) colloids on radial and axial position, spin speed, and particle size is quantified by confocal microscopy. The coupling of flow-induced crystallization with the centrifugally driven spin coating flow determines local crystal quality without a priori knowledge of the suspension rheology.
Non-iterative local second order Møller-Plesset theory
NASA Astrophysics Data System (ADS)
Maslen, P. E.; Head-Gordon, M.
1998-01-01
Second order Møller-Plesset perturbation theory (MP2) is formulated in terms of atom-centred occupied and virtual orbitals. Both the occupied and the virtual orbitals are non-orthogonal. A new parameter-free atoms-in-molecules local approximation is employed to reduce the cost of the calculation to cubic scaling, and a quasi-canonical two-particle basis is introduced to enable the solution of the local MP2 equations via explicit matrix diagonalisation rather than iteration.
NASA Astrophysics Data System (ADS)
Pirayesh Neghab, Mohammadali; Haji, Rasoul
This study considers a two-level supply chain system consisting of one warehouse and a number of identical retailers. In this system, we incorporate transportation costs into inventory replenishment decisions. The transportation cost contains a fixed cost and a variable cost. We assume that the demand rate at each retailer is known and the demand is confined to a single item. First, we derive the total cost which is the sum of the holding and ordering cost at the warehouse and retailers as well as the transportation cost from the warehouse to retailers. Then, we propose a search algorithm to find the economic order quantities for the warehouse and retailers which minimize the total cost.
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.
Local projection stabilization of equal order interpolation applied to the Stokes problem
NASA Astrophysics Data System (ADS)
Ganesan, Sashikumaar; Matthies, Gunar; Tobiska, Lutz
2008-12-01
The local projection stabilization allows us to circumvent the Babuska-Brezzi condition and to use equal order interpolation for discretizing the Stokes problem. The projection is usually done in a two-level approach by projecting the pressure gradient onto a discontinuous finite element space living on a patch of elements. We propose a new local projection stabilization method based on (possibly) enriched finite element spaces and discontinuous projection spaces defined on the same mesh. Optimal order of convergence is shown for pairs of approximation and projection spaces satisfying a certain inf-sup condition. Examples are enriched simplicial finite elements and standard quadrilateral/hexahedral elements. The new approach overcomes the problem of an increasing discretization stencil and, thus, is simple to implement in existing computer codes. Numerical tests confirm the theoretical convergence results which are robust with respect to the user-chosen stabilization parameter.
Localization of damage with speckle shearography and higher order spatial derivatives
NASA Astrophysics Data System (ADS)
Lopes, H.; Ferreira, F.; Araújo dos Santos, J. V.; Moreno-García, P.
2014-12-01
Two speckle shearography systems are described in this paper. The first is based on stroboscopic laser illumination and temporal phase modulation, whereas the second system relies on double pulse laser illumination and spatial phase modulation. These systems are applied to measure the phase maps of modal rotation fields of a damaged laminated composite plate. In order to decrease the propagation of noise, a new differentiation methodology is presented. It relies on the differentiation of the measured phase maps before they are post-processed. This leads to an improvement in the localization of damage. It was found that the fourth order spatial derivative of mode shapes also presents better damage localizations, in particular with the phase maps measured by the first shearography system.
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
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.
Non-local order in Mott insulators, duality and Wilson loops
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.
NASA Astrophysics Data System (ADS)
Heflin, James Randolph, Jr.
1990-01-01
Comprehensive theoretical and experimental studies of the magnitude, sign, dispersion, and length dependence of the third order molecular susceptibility gamma _{ijkl}(-omega_4 ;omega_1, omega_2, omega_3 ) demonstrate that the microscopic origin of the nonresonant third order nonlinear optical properties of conjugated linear chains is determined by the effects of electron correlation due to electron-electron repulsion. Multiple -excited configuration interaction calculations of gamma_{ijkl}(-omega _4;omega_1, omega_2, omega _3) for the archetypal class of quasi-one dimensional conjugated structures known as polyenes reveal for the first time the principal role of strongly correlated, energetically high-lying, two photon ^1 A_{rm g} virtual states in the largest of the two dominant, competing virtual excitation processes that determine gamma _{ijkl}(-omega_4 ;omega_1,omega _2,omega_3). It is also found in studies of the effects of conformation on gamma_{ijkl}( -omega_4;omega _1,omega_2, omega_3) that the origin of the third order optical properties remains basically the same for the all-trans and cis-transoid polyenes, and the results for the two conformations are unified by a common power law dependence of the dominant tensor component gamma_{xxxx}(- omega_4;omega_1 ,omega_2,omega _3) on the physical end-to-end length L of the chain with an exponent of 3.5. Calculations for a noncentrosymmetric conjugated chain demonstrate that virtual excitation processes involving diagonal transition moments that are forbidden in centrosymmetric structures lead to a more than an order of magnitude enhancement in gamma_{xxxx}(-omega _4;omega_1, omega_2,omega _3) compared to the analog centrosymmetric structure. Experimental measurements of the dispersion in the isotropically averaged dc-induced second harmonic susceptibility
Direct evidence of strong local ferroelectric ordering in a thermoelectric semiconductor
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}.
Characterization of the Local Structure in Liquid Water by Various Order Parameters
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
NASA Astrophysics Data System (ADS)
Hopkins, Patrick E.; Serrano, Justin R.
2009-11-01
Thermal transport across one-dimensional atomic chains is studied using a harmonic nonequilibrium Green’s function formalism in the ballistic phonon transport regime. Introducing a mass impurity in the chain and mass loading in the thermal contacts leads to interference of phonon waves, which can be manipulated by varying the magnitude of the loading. This shows that thermal rectification is tunable in a completely harmonic system.
Local orderings in long-range-disordered bismuth-layered intergrowth structure
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.
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
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}.
NASA Astrophysics Data System (ADS)
Zhdanov, K. R.; Kameneva, M. Yu.; Kozeeva, L. P.; Lavrov, A. N.
2016-08-01
Layered cobaltates YBaCo2O5 + x have been investigated in the oxygen concentration range 0.23 ≤ x ≤ 0.52. It has been revealed that the oxygen ordering plays the key role in the appearance of anomalies in temperature dependences of structural parameters and electron transport. It has been shown that the orthorhombic lattice distortion caused by oxygen chain ordering is a necessary "trigger" for the phase transition from the insulating state to the metallic state at T ≈ 290-295 K, after which the orthorhombic distortion is significantly more pronounced. In the boundary region of the cobaltate compositions, where the oxygen ordering has a partial or local character, there are additional low-temperature (100-240 K) structural and resistive features with a large hysteresis. The observed anomalies can be explained by a change in the spin state of the cobalt ions, which is extremely sensitive to parameters of the crystal field acting on the ions, as well as by the spin-transition-induced delocalization of electrons.
NASA Astrophysics Data System (ADS)
Zinovieva, A. F.; Smagina, Zh. V.; Nenashev, A. V.; Kulik, L. V.; Dvurechenskii, A. V.
2015-07-01
Electron states in ordered Ge/Si heterostructures with linear chains of quantum dots (QDs) were studied by the electron spin resonance (ESR) method. A new ESR signal with principal g-factor values g zz = 1.9993 ± 0.0001, g xx = g yy = 1.9990 ± 0.0001 was detected. Unlike disordered QD structures, where ESR line broadening is usually observed (evidence of Dyakonov-Perel mechanism efficiency), the structures under study demonstrate the narrowing of ESR line when the external magnetic field deviates from the growth direction. The ESR line width is Δ H = 1.2 Oe for perpendicular magnetic field (along the growth direction) and Δ H = 0.8 Oe for in-plane magnetic field. The narrowing of ESR line can be explained by combination of two mechanisms. The first one is suppression of Dyakonov-Perel spin relaxation due to a settled direction of electron motion and finiteness of QD chains. The second one is cancelation of the wavefunction shrinking effect with decreasing the perpendicular component of the magnetic field.
Friedländer, Stefan; Liu, Jinxuan; Addicoat, Matt; Petkov, Petko; Vankova, Nina; Rüger, Robert; Kuc, Agnieszka; Guo, Wei; Zhou, Wencai; Lukose, Binit; Wang, Zhengbang; Weidler, Peter G; Pöppl, Andreas; Ziese, Michael; Heine, Thomas; Wöll, Christof
2016-10-01
We have studied the magnetic properties of the SURMOF-2 series of metal-organic frameworks (MOFs). Contrary to bulk MOF-2 crystals, where Cu(2+) ions form paddlewheels and are antiferromagnetically coupled, in this case the Cu(2+) ions are connected via carboxylate groups in a zipper-like fashion. This unusual coupling of the spin 1/2 ions within the resulting one-dimensional chains is found to stabilize a low-temperature, ferromagnetic (FM) phase. In contrast to other ordered 1D systems, no strong magnetic fields are needed to induce the ferromagnetism. The magnetic coupling constants describing the interaction between the individual metal ions have been determined in SQUID experiments. They are fully consistent with the results of ab initio DFT electronic structure calculations. The theoretical results allow the unusual magnetic behavior of this exotic, yet easy-to-fabricate, material to be described in a detailed fashion. PMID:27599895
NASA Astrophysics Data System (ADS)
Yang, Dian; Venev, Sergey V.; Palyulin, Vladimir V.; Potemkin, Igor I.
2011-02-01
Similar to the Debye-Hückel plasma, charged groups in solutions of rigid rod polyelectrolytes attract each other. We derive expression for the correlation free energy of electrostatic attraction of the rods within the random phase approximation. In this theory, we explicitly take into account positions of charged groups on the chains and examine both charge and polymer concentration fluctuations. The correlation free energies and the osmotic pressures are calculated for isotropic and completely ordered nematic phase. The results of the discrete model are compared with results of a continuous model. The discrete model gives rise to a stronger attraction between the charged groups both in the isotropic and nematic phases and to a stronger orienting action of the electrostatic forces.
Electron transfer through ordered metallic chains in LiNbO 3 : (Mg, Zn) : Me(3d)
NASA Astrophysics Data System (ADS)
Rakitina, L. G.; Shanina, B. D.; Corradi, G.; Polgar, K.
1998-04-01
In crystal and ceramic LiNbO 3 double doped with Mg or Zn above the threshold concentration ( CMg,Zn⩾4-6 mol%) and with transition metals of the 3d group (Cr, Fe, Mn) non-resonant microwave absorption (NRMA) dependent on the magnetic field was studied. Peak-like dependencies of the NRMA signal intensity on the concentration of dopants and stoichiometry of lithium niobate were found. The EPR line of mobile electrons (Δ B=30 mT) with g=2.0023 was detected. The interaction energy between the substitutional impurities of Mg and Cr was calculated. It was concluded, that in LiNbO 3 : (Mg, Zn) : (Cr, Fe, Mn) ordered metallic chains exist with electron conductivity.
Friedländer, Stefan; Liu, Jinxuan; Addicoat, Matt; Petkov, Petko; Vankova, Nina; Rüger, Robert; Kuc, Agnieszka; Guo, Wei; Zhou, Wencai; Lukose, Binit; Wang, Zhengbang; Weidler, Peter G; Pöppl, Andreas; Ziese, Michael; Heine, Thomas; Wöll, Christof
2016-10-01
We have studied the magnetic properties of the SURMOF-2 series of metal-organic frameworks (MOFs). Contrary to bulk MOF-2 crystals, where Cu(2+) ions form paddlewheels and are antiferromagnetically coupled, in this case the Cu(2+) ions are connected via carboxylate groups in a zipper-like fashion. This unusual coupling of the spin 1/2 ions within the resulting one-dimensional chains is found to stabilize a low-temperature, ferromagnetic (FM) phase. In contrast to other ordered 1D systems, no strong magnetic fields are needed to induce the ferromagnetism. The magnetic coupling constants describing the interaction between the individual metal ions have been determined in SQUID experiments. They are fully consistent with the results of ab initio DFT electronic structure calculations. The theoretical results allow the unusual magnetic behavior of this exotic, yet easy-to-fabricate, material to be described in a detailed fashion.
Parallel and Low-Order Scaling Implementation of Hartree-Fock Exchange Using Local Density Fitting.
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
Local order origin of thermal stability enhancement in amorphous Ag doping GeTe
NASA Astrophysics Data System (ADS)
Xu, L.; Li, Y.; Yu, N. N.; Zhong, Y. P.; Miao, X. S.
2015-01-01
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.
Local order origin of thermal stability enhancement in amorphous Ag doping GeTe
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.
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.
Maximally Localized States in Quantum Mechanics with a Modified Commutation Relation to all Orders
NASA Astrophysics Data System (ADS)
Dorsch, Gláuber Carvalho; Nogueira, José Alexandre
2012-08-01
We construct the states of maximal localization taking into account a modification of the commutation relation between position and momentum operators to all orders of the minimum length parameter. To first-order, the algebra we use reproduces the one proposed by Kempf, Mangano and Mann. It is emphasized that a minimal length acts as a natural regulator for the theory, thus eliminating the otherwise ever appearing infinities. So, we use our results to calculate the first correction to the Casimir effect due to the minimal length. We also discuss some of the physical consequences of the existence of a minimal length, culminating in a proposal to reformulate the very concept of "position measurement."
A method to compute treatment suggestions from local order entry data.
Klann, Jeffrey; Schadow, Gunther; Downs, Stephen M
2010-11-13
Although clinical decision support systems can reduce costs and improve care, the challenges associated with manually maintaining content has led to low utilization. Here we pilot an alternative, more automatic approach to decision support content generation. We use local order entry data and Bayesian networks to automatically find multivariate associations and suggest treatments. We evaluated this on 5044 hospitalizations of pregnant women, choosing 70 frequent order and treatment variables comprising 20 treatable conditions. The method produced treatment suggestion lists for 15 of these conditions. The lists captured accurate and non-trivial clinical knowledge, and all contained the key treatment for the condition, often as the first suggestion (71% overall, 90% non-labor-related). Additionally, when run on a test set of patient data, it very accurately predicted treatments (average AUC .873) and predicted pregnancy-specific treatments with even higher accuracy (AUC above .9). This method is a starting point for harnessing the wisdom-of-the-crowd for decision support.
NASA Astrophysics Data System (ADS)
Lee, Michael S.; Maslen, Paul E.; Head-Gordon, Martin
2000-02-01
A new ansatz for local electron correlation is introduced, which truncates double substitutions subject to a triatomics in molecules (TRIM) criterion. TRIM includes all double substitutions in which one occupied-virtual substitution is atomic while the other substitution can be nonlocal (a cubic number, before cutoffs). With an additional approximation, the TRIM second-order Møller-Plesset perturbation theory (MP2) model can be noniteratively solved; this is the model that is implemented. Results are shown for absolute energies of alkane and polyene chains, rotational barriers of substituted ethylenes and benzenes, and association energies of the water and neon dimers. Over 99.7% of the untruncated MP2 energy is recovered for the test cases, and the relative energies of small systems are in error by less than 0.1 kcal/mol. By contrast, a diatomics in molecules (DIM) truncation recovers about 95% of the full MP2 energy, and yields errors several times larger for relative energies.
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.
Mesoscopic turbulence and local order in Janus particles self-propelling under an ac electric field.
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
NASA Astrophysics Data System (ADS)
Ge, Hao
2015-01-01
A stochastic process is an essential tool for the investigation of the physical and life sciences at nanoscale. In the first-order stochastic processes widely used in chemistry and biology, only the flux of mass rather than that of heat can be well defined. Here we investigate the two macroscopic fluxes in second-order stochastic processes driven by position-dependent forces and temperature gradient. We prove that the thermodynamic equilibrium defined through the vanishing of macroscopic fluxes is equivalent to that defined via time reversibility at mesoscopic scale. In the small noise limit, we find that the entropy production rate, which has previously been defined by the mesoscopic irreversible fluxes on the phase space, matches the classic macroscopic expression as the sum of the products of macroscopic fluxes and their associated thermodynamic forces. Further we show that the two pairs of forces and fluxes in such a limit follow a linear phenomenonical relation and the associated scalar coefficients always satisfy the reciprocal relation for both transient and steady states. The scalar coefficient is proportional to the square of local temperature divided by the local frictional coefficient and originated from the second moment of velocity distribution along each dimension. This result suggests the very close connection between the Soret effect (thermal diffusion) and Dufour effect at nanoscale even far from equilibrium.
Dynamic decoupling and local atomic order of a model multicomponent metallic glass-former
NASA Astrophysics Data System (ADS)
Kim, Jeongmin; Sung, Bong June
2015-06-01
The dynamics of multicomponent metallic alloys is spatially heterogeneous near glass transition. The diffusion coefficient of one component of the metallic alloys may also decouple from those of other components, i.e., the diffusion coefficient of each component depends differently on the viscosity of metallic alloys. In this work we investigate the dynamic heterogeneity and decoupling of a model system for multicomponent Pd43Cu27Ni10P20 melts by using a hard sphere model that considers the size disparity of alloys but does not take chemical effects into account. We also study how such dynamic behaviors would relate to the local atomic structure of metallic alloys. We find, from molecular dynamics simulations, that the smallest component P of multicomponent Pd43Cu27Ni10P20 melts becomes dynamically heterogeneous at a translational relaxation time scale and that the largest major component Pd forms a slow subsystem, which has been considered mainly responsible for the stabilization of amorphous state of alloys. The heterogeneous dynamics of P atoms accounts for the breakdown of Stokes-Einstein relation and also leads to the dynamic decoupling of P and Pd atoms. The dynamically heterogeneous P atoms decrease the lifetime of the local short-range atomic orders of both icosahedral and close-packed structures by orders of magnitude.
Dynamic decoupling and local atomic order of a model multicomponent metallic glass-former.
Kim, Jeongmin; Sung, Bong June
2015-06-17
The dynamics of multicomponent metallic alloys is spatially heterogeneous near glass transition. The diffusion coefficient of one component of the metallic alloys may also decouple from those of other components, i.e., the diffusion coefficient of each component depends differently on the viscosity of metallic alloys. In this work we investigate the dynamic heterogeneity and decoupling of a model system for multicomponent Pd43Cu27Ni10P20 melts by using a hard sphere model that considers the size disparity of alloys but does not take chemical effects into account. We also study how such dynamic behaviors would relate to the local atomic structure of metallic alloys. We find, from molecular dynamics simulations, that the smallest component P of multicomponent Pd43Cu27Ni10P20 melts becomes dynamically heterogeneous at a translational relaxation time scale and that the largest major component Pd forms a slow subsystem, which has been considered mainly responsible for the stabilization of amorphous state of alloys. The heterogeneous dynamics of P atoms accounts for the breakdown of Stokes-Einstein relation and also leads to the dynamic decoupling of P and Pd atoms. The dynamically heterogeneous P atoms decrease the lifetime of the local short-range atomic orders of both icosahedral and close-packed structures by orders of magnitude.
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.
NASA Astrophysics Data System (ADS)
Luo, Qiang
2016-11-01
In this paper, we revisit the lattice vibration of a one-dimensional monatomic linear chain under open and periodic boundary conditions, and give the exact conditions for the emergence of the local vibration mode when one of the atoms is replaced by an impurity. Our motivation is twofold. Firstly, in deriving the dispersion relation of the atoms, the periodic boundary condition is overwhelmingly utilized while the open boundary condition is seldom used. Therefore we manage to obtain the dispersion relation under both boundary conditions simultaneously by the Molinari formula. Secondly, in the presence of an impurity, the local vibration mode can emerge as long as the mass of the impurity m\\prime is smaller than the mass of the perfect atom m to a certain degree, which can be measured by the mass ratio δ =\\tfrac{m-m\\prime }{m}. At the periodic boundary condition, the critical mass ratio is 0 or \\tfrac{1}{N}, depending on whether the length N of the chain is even or odd. At the open boundary condition, the critical mass ratio is \\tfrac{N}{2N-1} if the impurity locates at the end of the chain, while it is \\tfrac{N}{(2{N}{{l}}+1)(2{N}{{r}}+1)} with N l and N r the number of atoms at the left- and right-hand sides of the impurity if the impurity locates at the middle.
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.
A new type of localized fast moving electronic excitations in molecular chains
NASA Astrophysics Data System (ADS)
Korshunova, A. N.; Lakhno, V. D.
2014-06-01
It is shown that in a Holstein molecular chain placed in a strong longitudinal electric field some new types of excitations can arise. These excitations can transfer a charge over large distance (more than 1000 nucleotide pairs) along the chain retaining approximately their shapes. Excitations are formed only when a strong electric field either exists or quickly arises under especially preassigned conditions. These excitations transfer a charge even in the case when Holstein polarons are practically immobile. The results obtained are applied to synthetic homogeneous PolyG/PolyC DNA duplexes. They can also be provide the basis for explanation of famous H.W. Fink and C. Schönenberger experiment on long-range charge transfer in DNA.
Complex Plasmas in Narrow Channels: Impact of Confinement on the Local Order
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.
Coexisting charge and magnetic orders in the dimer-chain iridate Ba5AlIr2O11
Terzic, J.; Wang, J. C.; Ye, Feng; Song, W. H.; Yuan, S. J.; Aswartham, S.; DeLong, L. E.; Streltsov, S. V.; Khomskii, Daniel I.; Cao, G.
2015-06-29
In this paper, we have synthesized and studied single-crystal Ba5AlIr2O11 that features dimer chains of two inequivalent octahedra occupied by tetravalent Ir4+(5d5) and pentavalent Ir5+(5d4) ions, respectively. Ba5AlIr2O11 is a Mott insulator that undergoes a subtle structural phase transition near TS=210K and a magnetic transition at TM=4.5K; the latter transition is surprisingly resistant to applied magnetic fields μoH≤12T but more sensitive to modest applied pressure (dTM/dp ≈ +0.61K/GPa). All results indicate that the phase transition at TS signals an enhanced charge order that induces electrical dipoles and strong dielectric response near TS. It is clear that the strong covalency andmore » spin-orbit interaction (SOI) suppress double exchange in Ir dimers and stabilize a novel magnetic state that is neither S=3/2 nor J=1/2, but rather lies in an “intermediate” regime between these two states. Finally, the novel behavior of Ba5AlIr2O11 therefore provides unique insights into the physics of SOI along with strong covalency in competition with double-exchange interactions of comparable strength.« less
Au-induced quantum chains on Ge(001)-symmetries, long-range order and the conduction path.
Blumenstein, C; Meyer, S; Mietke, S; Schäfer, J; Bostwick, A; Rotenberg, E; Matzdorf, R; Claessen, R
2013-01-01
Atomic nanowires on the Au/Ge(001) surface are investigated for their structural and electronic properties using scanning tunneling microscopy (STM) and angle-resolved photoemission spectroscopy (ARPES). STM reveals two distinct symmetries: a c(8 × 2) describing the basic repeating distances, while the fine structure on top of the wires causes an additional superstructure of p(4 × 1). Both symmetries are long-range ordered as judged from low-energy electron diffraction. The Fermi surface is composed of almost perfectly straight sheets. Thus, the electronic states are one-dimensionally confined. Spatial dI/dV maps, where both topography and density of states (DOS) are probed simultaneously, reveal that the DOS at low energies, i.e. the conduction path, is oriented along the chain direction. This is fully consistent with the recently reported Tomonaga-Luttinger liquid phase of Au/Ge(001), with the density of states being suppressed by a power-law towards the Fermi energy. PMID:23220774
Au-induced quantum chains on Ge(001)-symmetries, long-range order and the conduction path.
Blumenstein, C; Meyer, S; Mietke, S; Schäfer, J; Bostwick, A; Rotenberg, E; Matzdorf, R; Claessen, R
2013-01-01
Atomic nanowires on the Au/Ge(001) surface are investigated for their structural and electronic properties using scanning tunneling microscopy (STM) and angle-resolved photoemission spectroscopy (ARPES). STM reveals two distinct symmetries: a c(8 × 2) describing the basic repeating distances, while the fine structure on top of the wires causes an additional superstructure of p(4 × 1). Both symmetries are long-range ordered as judged from low-energy electron diffraction. The Fermi surface is composed of almost perfectly straight sheets. Thus, the electronic states are one-dimensionally confined. Spatial dI/dV maps, where both topography and density of states (DOS) are probed simultaneously, reveal that the DOS at low energies, i.e. the conduction path, is oriented along the chain direction. This is fully consistent with the recently reported Tomonaga-Luttinger liquid phase of Au/Ge(001), with the density of states being suppressed by a power-law towards the Fermi energy.
Au-induced quantum chains on Ge(001)—symmetries, long-range order and the conduction path
NASA Astrophysics Data System (ADS)
Blumenstein, C.; Meyer, S.; Mietke, S.; Schäfer, J.; Bostwick, A.; Rotenberg, E.; Matzdorf, R.; Claessen, R.
2013-01-01
Atomic nanowires on the Au/Ge(001) surface are investigated for their structural and electronic properties using scanning tunneling microscopy (STM) and angle-resolved photoemission spectroscopy (ARPES). STM reveals two distinct symmetries: a c(8 × 2) describing the basic repeating distances, while the fine structure on top of the wires causes an additional superstructure of p(4 × 1). Both symmetries are long-range ordered as judged from low-energy electron diffraction. The Fermi surface is composed of almost perfectly straight sheets. Thus, the electronic states are one-dimensionally confined. Spatial dI/dV maps, where both topography and density of states (DOS) are probed simultaneously, reveal that the DOS at low energies, i.e. the conduction path, is oriented along the chain direction. This is fully consistent with the recently reported Tomonaga-Luttinger liquid phase of Au/Ge(001), with the density of states being suppressed by a power-law towards the Fermi energy.
Narayan, D.; Ravikumar, T.S.; Desai, T.
1994-08-01
Dyneins are a group of microtubule-activated ATPases that serve to convert chemical energy into mechanical energy. They have been divided into two large subgroups, namely the axonemal and cytoplasmic dyneins. Cytoplasmic dynein has been implicated in a variety of other forms of intracellular motility, including retrograde axonal transport, protein sorting between apical and basolateral surfaces, and redistribution of organelles like endosomes and lysosomes. Our report is the first chromosomal localization of the human ctyoplasmic dynein heavy chain (DNECL). 7 refs., 1 fig.
COSMO-RSC: Second-Order Quasi-Chemical Theory Recovering Local Surface Correlation Effects.
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.
COSMO-RSC: Second-Order Quasi-Chemical Theory Recovering Local Surface Correlation Effects.
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
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.
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.
A High Order, Locally-Adaptive Method for the Navier-Stokes Equations
NASA Astrophysics Data System (ADS)
Chan, Daniel
1998-11-01
I have extended the FOSLS method of Cai, Manteuffel and McCormick (1997) and implemented it within the framework of a spectral element formulation using the Legendre polynomial basis function. The FOSLS method solves the Navier-Stokes equations as a system of coupled first-order equations and provides the ellipticity that is needed for fast iterative matrix solvers like multigrid to operate efficiently. Each element is treated as an object and its properties are self-contained. Only C^0 continuity is imposed across element interfaces; this design allows local grid refinement and coarsening without the burden of having an elaborate data structure, since only information along element boundaries is needed. With the FORTRAN 90 programming environment, I can maintain a high computational efficiency by employing a hybrid parallel processing model. The OpenMP directives provides parallelism in the loop level which is executed in a shared-memory SMP and the MPI protocol allows the distribution of elements to a cluster of SMP's connected via a commodity network. This talk will provide timing results and a comparison with a second order finite difference method.
A higher-order implicit IDO scheme and its CFD application to local mesh refinement method
NASA Astrophysics Data System (ADS)
Imai, Yohsuke; Aoki, Takayuki
2006-08-01
The Interpolated Differential Operator (IDO) scheme has been developed for the numerical solution of the fluid motion equations, and allows to produce highly accurate results by introducing the spatial derivative of the physical value as an additional dependent variable. For incompressible flows, semi-implicit time integration is strongly affected by the Courant and diffusion number limitation. A high-order fully-implicit IDO scheme is presented, and the two-stage implicit Runge-Kutta time integration keeps over third-order accuracy. The application of the method to the direct numerical simulation of turbulence demonstrates that the proposed scheme retains a resolution comparable to that of spectral methods even for relatively large Courant numbers. The scheme is further applied to the Local Mesh Refinement (LMR) method, where the size of the time step is often restricted by the dimension of the smallest meshes. In the computation of the Karman vortex street problem, the implicit IDO scheme with LMR is shown to allow a conspicuous saving of computational resources.
Matis, Bernard R; Houston, Brian H; Baldwin, Jeffrey W
2016-04-26
We provide evidence that magnetic moments formed when hydrogen atoms are covalently bound to graphene exhibit spin glass ordering. We observe logarithmic time-dependent relaxations in the remnant magnetoresistance following magnetic field sweeps, as well as strong variances in the remnant magnetoresistance following field-cooled and zero-field-cooled scenarios, which are hallmarks of canonical spin glasses and provide experimental evidence for the hydrogenated graphene spin glass state. Following magnetic field sweeps, and over a relaxation period of several minutes, we measure changes in the resistivity that are more than 3 orders of magnitude larger than what has previously been reported for a two-dimensional spin glass. Magnetotransport measurements at the Dirac point, and as a function of hydrogen concentration, demonstrate that the spin glass state is observable as the zero-field resistivity reaches a value close to the quantum unit h/2e(2), corresponding to the point at which the system undergoes a transition from weak to strong localization. Our work sheds light on the critical magnetic-dopant density required to observe spin glass formation in two-dimensional systems. These findings have implications to the basic understanding of spin glasses as well the fields of two-dimensional magnetic materials and spintronics. PMID:27064170
Characterization and localization of the cytoplasmic dynein heavy chain in Aspergillus nidulans.
Xiang, X; Roghi, C; Morris, N R
1995-10-10
Migration of nuclei throughout the mycelium is essential for the growth and differentiation of filamentous fungi. In Aspergillus nidulans, the nudA gene, which is involved in nuclear migration, encodes a cytoplasmic dynein heavy chain. In this paper we use antibodies to characterize the Aspergillus cytoplasmic dynein heavy chain (ACDHC) and to show that the ACDHC is concentrated at the growing tip of the fungal mycelium. We demonstrate that four temperature-sensitive mutations in the nudA gene result in a striking decrease in ACDHC protein. Cytoplasmic dynein has been implicated in nuclear division in animal cells. Because the temperature-sensitive nudA mutants are able to grow slowly with occasional nuclei found in the mycelium and are able to undergo nuclear division, we have created a deletion/disruption nudA mutation and a tightly downregulated nudA mutation. These mutants exhibit a phenotype very similar to that of the temperature-sensitive nudA mutants with respect to growth, nuclear distribution, and nuclear division. This suggests that there are redundant backup motor proteins for both nuclear migration and nuclear division.
Modification of local order in FePd films by low energy He{sup +} irradiation
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.
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 .
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.
NASA Astrophysics Data System (ADS)
Bruchhausen, A.; Bahrs, S.; Fleischer, K.; Goñi, A. R.; Fainstein, A.; Nieva, G.; Aligia, A. A.; Richter, W.; Thomsen, C.
2004-06-01
We present a reflectance-anisotropy spectroscopy (RAS) investigation of photoexcitation and annealing effects in oxygen deficient detwinned YBa2 Cu3 O6.7 single crystals. Well-resolved RAS spectral features are either bleached or enhanced on a time scale of hours upon laser illumination with polarization parallel to the Cu(1)-O(1) chains. These photoinduced effects recover with room temperature annealing in the dark. Based on previous ellipsometric studies and on cluster models for the oxygen Cu-O(1) chain-fragments we are able to assign the RAS peaks that depend on illumination to optical transitions involving copper atoms located either on short chain-fragments or in isolated Cu-O (4)2 sites. This provides strong evidence that photoinduced chain-oxygen ordering is indeed at the origin of persistent photoconductivity and Raman vibrational mode bleaching in these materials.
Ghost spins and quantum critical behavior in a spin chain with local bond deformation
NASA Astrophysics Data System (ADS)
Dai, Jianhui; Wang, Yupeng; Eckern, U.
1999-09-01
We study the impurity-induced critical behavior in an integrable SU(2)-invariant model consisting of an open spin chain of arbitrary spin S (Takhatajian-Babujian model) interacting with an impurity of spin S-->' located at one of the boundaries. For S=1/2 or S'=1/2, the impurity interaction takes a very simple form JS-->1.S-->' that describes the deformed boundary bond between the impurity S-->' and the first bulk spin S-->1 with an arbitrary coupling strength J. For a weak coupling 0=J0/[(S+S')2-1/4], the impurity spin is split into two ghost spins. Their cooperative effect leads to a variety of new critical behaviors with different values of \\|S'-S\\|.
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
NASA Astrophysics Data System (ADS)
Pan, Feng; Guan, Xin; Ma, Nan; Han, Wen-Juan; Draayer, J. P.
2007-09-01
A simple Mathematica code based on the differential realization of hard-core boson operators for finding exact solutions of the periodic-N spin-1/2 systems with or beyond nearest neighbor interactions is proposed; it can easily be used to study general spin-1/2 interaction systems. As an example, the code is applied to study XXX spin-1/2 chains with nearest neighbor interaction in a uniform transverse field. It shows that there are [N/2] level-crossing points in the ground state, where N is the periodic number of the system and [x] stands for the integer part of x, when the interaction strength and magnitude of the magnetic field satisfy certain conditions. The quantum phase transitional behavior in the ground state of the system in the thermodynamic limit is also studied.
Hoad, K A; van't Hoog, A H; Rosen, D; Marston, B; Nyabiage, L; Williams, B G; Dye, C; Cheng, R C H
2009-04-01
For some diseases, the transmission of infection can cause spatial clustering of disease cases. This clustering has an impact on how one estimates the rate of the spread of the disease and on the design of control strategies. It is, however, difficult to assess such clustering, (local effects on transmission), using traditional statistical methods. A stochastic Markov-chain model that takes into account possible local or more dispersed global effects on the risk of contracting disease is introduced in the context of the transmission dynamics of tuberculosis. The model is used to analyse TB notifications collected in the Asembo and Gem Divisions of Nyanza Province in western Kenya by the Kenya Ministry of Health/National Leprosy and Tuberculosis Program and the Centers for Disease Control and Prevention. The model shows evidence of a pronounced local effect that is significantly greater than the global effect. We discuss a number of variations of the model which identify how this local effect depends on factors such as age and gender. Zoning/clustering of villages is used to identify the influence that zone size has on the model's ability to distinguish local and global effects. An important possible use of the model is in the design of a community randomised trial where geographical clusters of people are divided into two groups and the effectiveness of an intervention policy is assessed by applying it to one group but not the other. Here the model can be used to take the effect of case clustering into consideration in calculating the minimum difference in an outcome variable (e.g. disease prevalence) that can be detected with statistical significance. It thereby gauges the potential effectiveness of such a trial. Such a possible application is illustrated with the given time/spatial TB data set.
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.
NASA Astrophysics Data System (ADS)
Torrico, J.; Rojas, M.; Pereira, M. S. S.; Strečka, J.; Lyra, M. L.
2016-01-01
The strongly correlated spin-electron system on a diamond chain containing localized Ising spins on its nodal lattice sites and mobile electrons on its interstitial sites is exactly solved in a magnetic field using the transfer-matrix method. We have investigated in detail all available ground states, the magnetization processes, the spin-spin correlation functions around an elementary plaquette, fermionic quantum concurrence, and spin frustration. It is shown that the fermionic entanglement between mobile electrons hopping on interstitial sites and the kinetically induced spin frustration are closely related yet independent phenomena. In the ground state, quantum entanglement only appears within a frustrated unsaturated paramagnetic phase, while thermal fluctuations can promote some degree of quantum entanglement above the nonfrustrated ground states with saturated paramagnetic or classical ferrimagnetic spin arrangements.
Brothers, Michael C; Geissler, Brett; Hisao, Grant S; Wilson, Brenda A; Satchell, Karla J F; Rienstra, Chad M
2014-10-01
(1)H, (13)C, and (15)N chemical shift assignments are presented for the isolated four-helical bundle membrane localization domain from the domain of unknown function 5 (DUF5) effector (MLD(VvDUF5)) of the MARTX toxin from Vibrio vulnificus in its solution state. We have assigned 97% of all backbone and side-chain carbon atoms, including 96% of all backbone residues. Secondary chemical shift analysis using TALOS+ demonstrates four helices that align with those predicted by structure homology modeling using the MLDs of Pasteurella multocida toxin (PMT) and the clostridial TcdB and TcsL toxins as templates. Future studies will be towards solving the structure and determining the dynamics in the solution state.
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.
Disorder from order among anisotropic next-nearest-neighbor Ising spin chains in SrHo_{2}O_{4}
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 SrHo_{2}O_{4} 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 T_{N} = 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 T_{S} = 0.52(2)K. SrHo_{2}O_{4} 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.
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
NASA Astrophysics Data System (ADS)
Fainstein, A.; Maiorov, B.; Guimpel, J.; Nieva, G.; Osquiguil, E.
2000-02-01
Raman scattering in detwinned YBa2Cu3O6.65 single crystals is studied as a function of photoexcitation and annealing. Copper-oxygen chain-related forbidden Raman bands that are known to strongly bleach with illumination at low temperatures, increase their intensity with chain fragmentation induced by annealing at high temperature. This contrasting behavior proves the conjunction of short Cu-O fragments into longer chains on photoexcitation. We interpret the Raman modes as due to vibrations at the end of CuO chain fragments and Cu-O-Cu monomers, and use their evolution with illumination and annealing as anisotropic sensitive markers of oxygen reordering processes. The identification of the ``forbidden'' Raman bands is discussed in the context of our results and recent literature in the subject. We also present absorption measurements performed on GdBa2Cu3Ox thin films with varying oxygen content. These experiments show that the 2.2-eV absorption and the chain-related Raman peaks have different dependencies with oxygen content and illumination, ruling out an explanation that suggests that the Raman intensity reduction of these modes is due to a photobleaching of intermediate defect states. These results highlight the potentialities of Raman scattering for oxygen dynamics studies and demonstrate the presence of photoinduced oxygen ordering in these high-Tc superconductor compounds.
NASA Astrophysics Data System (ADS)
Kuang Yang, Wen; Huang, Hung-Fu; Tu, Yu-Cheng; Huang, Yung-Fu
The main purpose of this study is to investigate the retailer`s inventory policy under two-level delay permitted to reflect the supply chain management situation. In this study, we assume that the retailer maintains a powerful position. So, it is assumed that the retailer can obtain the full trade credit offered by the supplier yet the retailer just offers the partial trade credit to his customers. Under these conditions, the retailer can obtain the most benefits. Then, an algebraic approach is provided to investigate the retailer=s inventory system as a cost minimization problem to determine the retailer=s optimal inventory policy under the supply chain management. One ease-to-use theorem is developed to efficiently determine the optimal inventory policy for the retailer. Finally, numerical examples are given to illustrate the theorem.
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.
Finzel, Kati
2016-01-21
The local conditions for the Pauli potential that are necessary in order to yield self-consistent electron densities from orbital-free calculations are investigated for approximations that are expressed with the help of a local position variable. It is shown that those local conditions also apply when the Pauli potential is given in terms of the electron density. An explicit formula for the Ne atom is given, preserving the local conditions during the iterative procedure. The resulting orbital-free electron density exhibits proper shell structure behavior and is in close agreement with the Kohn-Sham electron density. This study demonstrates that it is possible to obtain self-consistent orbital-free electron densities with proper atomic shell structure from simple one-point approximations for the Pauli potential at local density level.
Jha, Anupam Nath; Vishveshwara, Saraswathi
2009-06-01
The availability of a significant number of the structures of helical membrane proteins has prompted us to investigate the mode of helix-helix packing. In the present study, we have considered a dataset of alpha-helical membrane proteins representing structures solved from all the known superfamilies. We have described the geometry of all the helical residues in terms of local coordinate axis at the backbone level. Significant inter-helical interactions have been considered as contacts by weighing the number of atom-atom contacts, including all the side-chain atoms. Such a definition of local axis and the contact criterion has allowed us to investigate the inter-helical interaction in a systematic and quantitative manner. We show that a single parameter (designated as alpha), which is derived from the parameters representing the mutual orientation of local axes, is able to accurately capture the details of helix-helix interaction. The analysis has been carried out by dividing the dataset into parallel, anti-parallel, and perpendicular orientation of helices. The study indicates that a specific range of alpha value is preferred for interactions among the anti-parallel helices. Such a preference is also seen among interacting residues of parallel helices, however to a lesser extent. No such preference is seen in the case of perpendicular helices, the contacts that arise mainly due to the interaction of surface helices with the end of the trans-membrane helices. The study supports the prevailing view that the anti-parallel helices are well packed. However, the interactions between helices of parallel orientation are non-trivial. The packing in alpha-helical membrane proteins, which is systematically and rigorously investigated in this study, may prove to be useful in modeling of helical membrane proteins.
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.
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
Localized modes of the Hirota equation: Nth order rogue wave and a separation of variable technique
NASA Astrophysics Data System (ADS)
Mu, Gui; Qin, Zhenyun; Chow, Kwok Wing; Ee, Bernard K.
2016-10-01
The Hirota equation is a special extension of the intensively studied nonlinear Schrödinger equation, by incorporating third order dispersion and one form of the self-steepening effect. Higher order rogue waves of the Hirota equation can be calculated theoretically through a Darboux-dressing transformation by a separation of variable approach. A Taylor expansion is used and no derivative calculation is invoked. Furthermore, stability of these rogue waves is studied computationally. By tracing the evolution of an exact solution perturbed by random noise, it is found that second order rogue waves are generally less stable than first order ones.
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
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:
A localized basis that allows fast and accurate second order Moller-Plesset calculations
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.
Code of Federal Regulations, 2010 CFR
2010-07-01
... 34 Education 1 2010-07-01 2010-07-01 false What other requirements must a local educational agency 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 SECONDARY EDUCATION, DEPARTMENT OF EDUCATION...
Effects of surface reflectance on local second order shape estimation in dynamic scenes.
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.
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
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.
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
Engberg, Oskar; Nurmi, Henrik; Nyholm, Thomas K M; Slotte, J Peter
2015-04-14
Saturated sphingolipids have high acyl chain order. Our aim was to study how palmitoylated sphingomyelin (PSM), ceramide (PCer), glucosyl (GlcPCer)-, and galactosylceramide (GalPCer) were able to order the bulk acyl chains of 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine (POPC), in comparison with cholesterol. For this reason, we used lipid probes which had preferred phases that were either the disordered phase (1-oleoyl-2-propionyl[DPH-sn-glycero-3-phosphcholine (18:1-DPH-PC) or the ordered phase (trans parinaric acid (tPA). DPH was also used, although it has no clear phase preference. We measured steady-state anisotropy (all probes) and performed fluorescence lifetime analysis (tPA) as a function of composition and temperature. At concentrations where the saturated sphingolipids were not aggregated into ordered domains (and 23 °C), they did not increase POPC acyl chain order as determined from 18:1-DPH-PC anisotropy. As expected, cholesterol increased the POPC acyl chain order linearly as a function of concentration (0-28 mol %). Since PCer already forms ordered domains below 5 mol % (at 23 °C), we measured the acyl chain ordering effect of PCer at 50 °C (0-13 mol %) and observed that PCer ordered POPC acyl chains as efficiently as cholesterol. We conclude that the bulk acyl chain order of POPC was not markedly affected in bilayers where disordered and ordered domains coexist.
NASA Astrophysics Data System (ADS)
Bomont, Jean-Marc; Hansen, Jean-Pierre; Pastore, Giorgio
2015-10-01
The structural and thermodynamic behavior of a deeply supercooled Lennard-Jones liquid, and its random first-order transition (RFOT) to an ideal glass is investigated, using a system of two weakly coupled replicas and the hypernetted chain integral equation for the pair structure of this symmetric binary system. A systematic search in the density-temperature plane points to the existence of two glass branches below a density-dependent threshold temperature. The branch of lower free energy exhibits a rapid growth of the structural overlap order parameter upon cooling and may be identified with the ideal glass phase conjectured by several authors for both spin and structural glasses. The RFOT, signaled by a sharp discontinuity of the order parameter, is predicted to be weakly first order from a thermodynamic viewpoint. The transition temperature Tcr increases rapidly with density and approximately obeys a scaling relation valid for a reference system of particles interacting via a purely repulsive 1 /r18 potential.
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
Bringing Order through Disorder: Localization of Errors in Topological Quantum Memories
NASA Astrophysics Data System (ADS)
Wootton, James R.; Pachos, Jiannis K.
2011-07-01
Anderson localization emerges in quantum systems when randomized parameters cause the exponential suppression of motion. Here we consider this phenomenon in topological models and establish its usefulness for protecting topologically encoded quantum information. For concreteness we employ the toric code. It is known that in the absence of a magnetic field this can tolerate a finite initial density of anyonic errors, but in the presence of a field anyonic quantum walks are induced and the tolerable density becomes zero. However, if the disorder inherent in the code is taken into account, we demonstrate that the induced localization allows the topological quantum memory to regain a finite critical anyon density and the memory to remain stable for arbitrarily long times. We anticipate that disorder inherent in any physical realization of topological systems will help to strengthen the fault tolerance of quantum memories.
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.
Kondo, Tomo; Isoda, Rieko; Ookusa, Takayuki; Kamijo, Keiju; Hamao, Kozue; Hosoya, Hiroshi
2013-01-01
Non-muscle myosin II is stimulated by monophosphorylation of its regulatory light chain (MRLC) at Ser19 (1P-MRLC). MRLC diphosphorylation at Thr18/Ser19 (2P-MRLC) further enhances the ATPase activity of myosin II. Phosphorylated MRLCs localize to the contractile ring and regulate cytokinesis as subunits of activated myosin II. Recently, we reported that 2P-MRLC, but not 1P-MRLC, localizes to the midzone independently of myosin II heavy chain during cytokinesis in cultured mammalian cells. However, the mechanism underlying the distinct localization of 1P- and 2P-MRLC during cytokinesis is unknown. Here, we showed that depletion of the Rho signaling proteins MKLP1, MgcRacGAP, or ECT2 inhibited the localization of 1P-MRLC to the contractile ring but not the localization of 2P-MRLC to the midzone. In contrast, depleting or inhibiting a midzone-localizing kinase, Aurora B, perturbed the localization of 2P-MRLC to the midzone but not the localization of 1P-MRLC to the contractile ring. We did not observe any change in the localization of phosphorylated MRLC in myosin light-chain kinase (MLCK)-inhibited cells. Furrow regression was observed in Aurora B- and 2P-MRLC-inhibited cells but not in 1P-MRLC-perturbed dividing cells. Furthermore, Aurora B bound to 2P-MRLC in vitro and in vivo. These results suggest that Aurora B, but not Rho/MLCK signaling, is essential for the localization of 2P-MRLC to the midzone in dividing HeLa cells. PMID:23951055
Local atomic and electronic structure in LaMnO{sub 3} across the orbital ordering transition
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.
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
NASA Astrophysics Data System (ADS)
Bahrs, S.; Goñi, A. R.; Thomsen, C.; Maiorov, B.; Nieva, G.; Fainstein, A.
2002-01-01
We investigated a set of oxygen-deficient RBa2Cu3O7-x (x~0.3) ceramic samples with Raman spectroscopy under resonant conditions for the defect-induced Cu-O chain related modes at 230 and 600 cm-1. Emphasis was laid on the frequency and intensity of the modes for different rare-earth atoms, and especially on their dependence under illumination. The modes display photoinduced bleaching for all R, including the nonsuperconducting R=Pr. The dynamics of their bleaching following a temperature quench indicates similar complex relaxation processes for all samples. A simple stretched exponential with a common β=0.36+/-0.04 and a distribution of time constants ranging from 50 to 1400 s describes our data well. We discuss our results in connection to photoinduced chain-oxygen ordering in oxygen-deficient superconductors.
NASA Astrophysics Data System (ADS)
Shaghaghi, Mehran; Thewalt, Jenifer; Zuckermann, Martin
2012-10-01
The physical properties of biological membranes are considerably altered by the presence of sterols. In particular, sterols help to maintain the integrity of the cell by adjusting the fluidity of the plasma membrane. Cholesterol is in addition an important component of lipid rafts which are hypothesized to compartmentalize the cell membrane surface thereby making it possible for certain proteins to function. Using 2H-NMR spectroscopy, we studied the effect of a series of different sterols on the chain ordering of POPC, an unsaturated phospholipid present in eukaryotic cell membranes. We were able to assigned specific roles to the structural differences between the sterols by comparing the manner in which they affect the average lipid chain conformation of POPC.
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.
Shape-memory effect in amorphous potato starch: The influence of local orders and paracrystallinity.
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
Shape-memory effect in amorphous potato starch: The influence of local orders and paracrystallinity.
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.
Perry, Lynn K.; Samuelson, Larissa K.; Malloy, Lisa M.; Schiffer, Ryan N.
2011-01-01
Research suggests variability supports successful categorization, however, the scope of variability’s support at the level of higher-order generalization remains unexplored. A longitudinal study examined the role of exemplar variability in first- and second-order generalization in the context of early nominal-category learning. Sixteen eighteen-month-old children were taught twelve categories. Half were taught with sets of highly similar exemplars; half with sets of more variable exemplars. Participants’ learning and generalization of trained labels and their development of more general word-learning biases were tested. All children 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 nonsolids by material, and accelerated in vocabulary acquisition. These data demonstrate that variability leads to better abstraction of individual and global category organization, increasing learning outside the laboratory. PMID:21106892
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.
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
Das, Siddhartha; Chakraborty, Suman
2011-08-01
In this paper, we quantitatively demonstrate that exponentially decaying attractive potentials can effectively mimic strong hydrophobic interactions between monomer units of a polymer chain dissolved in aqueous solvent. Classical approaches to modeling hydrophobic solvation interactions are based on invariant attractive length scales. However, we demonstrate here that the solvation interaction decay length may need to be posed as a function of the relative separation distances and the sizes of the interacting species (or beads or monomers) to replicate the necessary physical interactions. As an illustrative example, we derive a universal scaling relationship for a given solute-solvent combination between the solvation decay length, the bead radius, and the distance between the interacting beads. With our formalism, the hydrophobic component of the net attractive interaction between monomer units can be synergistically accounted for within the unified framework of a simple exponentially decaying potential law, where the characteristic decay length incorporates the distinctive and critical physical features of the underlying interaction. The present formalism, even in a mesoscopic computational framework, is capable of incorporating the essential physics of the appropriate solute-size dependence and solvent-interaction dependence in the hydrophobic force estimation, without explicitly resolving the underlying molecular level details.
Ledermüller, Katrin; Kats, Daniel; Schütz, Martin
2013-08-28
A multistate local CC2 response method for the calculation of orbital-relaxed first order properties is presented for ground and electronically excited states. It enables the treatment of excited state properties including orbital relaxation for extended molecular systems and is a major step on the way towards analytic gradients with respect to nuclear displacements. The Laplace transform method is employed to partition the eigenvalue problem and the lambda equations, i.e., the doubles parts of these equations are inverted on-the-fly, leaving only the corresponding effective singles equations to be solved iteratively. Furthermore, the state specific local approximations are adaptive. Density-fitting is utilized to decompose the electron-repulsion integrals. The accuracy of the local approximation is tested and the efficiency of the new code is demonstrated on the example of an organic sensitizer for solar-cell applications, which consists of about 100 atoms.
NASA Astrophysics Data System (ADS)
Ledermüller, Katrin; Kats, Daniel; Schütz, Martin
2013-08-01
A multistate local CC2 response method for the calculation of orbital-relaxed first order properties is presented for ground and electronically excited states. It enables the treatment of excited state properties including orbital relaxation for extended molecular systems and is a major step on the way towards analytic gradients with respect to nuclear displacements. The Laplace transform method is employed to partition the eigenvalue problem and the lambda equations, i.e., the doubles parts of these equations are inverted on-the-fly, leaving only the corresponding effective singles equations to be solved iteratively. Furthermore, the state specific local approximations are adaptive. Density-fitting is utilized to decompose the electron-repulsion integrals. The accuracy of the local approximation is tested and the efficiency of the new code is demonstrated on the example of an organic sensitizer for solar-cell applications, which consists of about 100 atoms.
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.
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
Richards, A.J.; Al-Imara, L.; Carter, N.P.
1994-07-01
Laminin is a basement membrane glycoprotein composed of three nonidentical chains, A, B1, and B2. Variant chains such as merosin and S-laminin have been found in different tissues. The authors have isolated a cDNA encoding a novel laminin A variant that hybridizes to a 6.45-kb mRNA. Using amplification of genomic DNA and flow-sorted chromosomes they have assigned the gene (LAMA4) for this new laminin A variant to chromosome 6. Fluorescence in situ hybridization of a YAC clone further localized the gene to 6q21. 19 refs., 2 figs.
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.
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.
Koenig, Gary M; Ong, Rizal; Cortes, Angel D; Moreno-Razo, J Antonio; de Pablo, Juan J; Abbott, Nicholas L
2009-07-01
This letter reports that darkfield microscopy can be used to track the trajectories of chemically functionalized gold nanoparticles in nematic liquid crystals (LCs), thus leading to measurements of the diffusion coefficients of the nanoparticles in the LCs. These measurements reveal that the diffusion coefficients of the nanoparticles dispersed in the LC are strongly dependent on the surface chemistry of the nanoparticles. Because the changes in surface chemistry are measured to have negligible influence on the diffusion coefficients of the same nanoparticles dispersed in isotropic solvents, we conclude that surface chemistry-induced changes in the local order of LCs underlie the behavior of the diffusion coefficients of the nanoparticles in the LC. Surface chemistry-dependent ordering of the LCs near the surfaces of the nanoparticles was also found to influence diffusion coefficients measured when the LC was heated above the bulk nematic-to-isotropic transition temperature. These experimental measurements are placed into the context of past theoretical predictions regarding the impact of local ordering of LCs on diffusion coefficients. The results that emerge from this study provide important insights into the mobility of nanoparticles in LCs and suggest new approaches based on measurements of nanoparticle dynamics that can yield information on the ordering of LCs near nanoparticles.
Colombetti, Giuliano; Checcucci, Giovanni; Lucia, Sabina; Usai, Cesare; Ramoino, Paola; Bianchini, Paolo; Pesce, Mattia; Vicidomini, Giuseppe; Diaspro, Alberto
2007-12-01
In this study we report for the first time the localization of a photoreceptor pigment in the cilia of the colored heterotrich ciliates Blepharisma japonicum red and blue form, Fabrea salina, and Stentor coeruleus, as result of a confocal microscopy investigation. Optical sectioning confocal microscopy has been used for studying the spatial distribution of the pigment in the cell body, surprisingly showing that, besides its expected presence in the cortical region immediately below the cell membrane, it is located in the cilia too. In order to ascertain possible differences in the pigment fluorescence properties along the cell body, we have measured emission spectra from different parts of it (anterior, posterior, and cilia). Our results clearly indicate that in all cases the spectra are the same, within experimental errors. Finally, we have evaluated the pigment relative fluorescence efficiency of these ciliates. In an ordered scale from lower to greater efficiency, we have S. coeruleus, B. japonicum blue, B. japonicum red, and F. salina. The possible implications of our findings for the process of photosensory transduction are discussed. PMID:17661390
Local structure order in Pd78Cu6Si16 liquid
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
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
Local structure order in Pd78Cu6Si16 liquid
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
Effect of the Local Atomic Ordering on the Stability of β-Spodumene.
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
Effect of the Local Atomic Ordering on the Stability of β-Spodumene.
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.
Local oscillator chain for 1.55 to 1.75 THz with 100-(mu)W peak power
NASA Technical Reports Server (NTRS)
Maestrini, Alain; Ward, John S.; Javadi, Hamid; Tripon-Canseliet, Charlotte; Gill, John; Chattopadhyay, Goutam; Schlecht, Erich; Mehdi, Imran
2005-01-01
We report on the design and performance of a fix-tuned x2x 3x 3 frequency multiplier chain that covers 1.55-1.75 THz. The chain is nominally pumped with 100 mW at W-band. At 120 K the measured output power is larger than 4 (mu)W across the band with a peak power of 100 (mu) W at 1.665 THz. A similar chain operated at room temperature produced a peak power of 21 (mu)W. These power levels now make it possible to deploy multipixel heterodyne imaging arrays in this frequency range.
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.
NASA Astrophysics Data System (ADS)
Qu, Guan-Nan; Ou, Yang Shun-Li; Wang, Wei-Wei; Li, Zuo-Wei; Sun, Cheng-Lin; Men, Zhi-Wei
2011-03-01
We measured the resonant Raman spectra of all-trans-β-carotene in solvents with different densities and concentrations at different temperatures. The results demonstrated that the Raman scattering cross section (RSCS) of short-chain polymer all-trans-β-carotene is extremely high in liquid. Resonance and strong coherent weakly damped CC bond vibrating properties play important roles under these conditions. Coherent weakly damped CC bond vibration strength is associated with molecular ordered structure. All-trans-β-carotene has highly ordered structure and strong coherent weakly damped CC bond vibrating properties, which lead to large RSCS in the solvent with large density and low concentration at low temperature. Project supported by the National Natural Science Foundation of China (Grant Nos. 10774057 and 10974067) and the Graduate Innovation Fund of Jilin University, China (Grant No. 20101046).
NASA Astrophysics Data System (ADS)
Sun, Pengzhan; Deng, Hui; Zheng, Feng; Wang, Kunlin; Zhong, Minlin; Zhang, Yingjiu; Kang, Feiyu; Zhu, Hongwei
2014-12-01
A cation-controlled selective anion transportation through graphene oxide (GO) membranes is demonstrated in this work. The results reveal that the trans-membrane transport of different anions can be modulated by the corresponding cations. The diverse interactions among anions, cations, and the negatively charged GO membranes are responsible for selective anion permeation through GO membranes. During the ion penetration, electrical potential differences can be generated across drain and source as well as across GO membranes; based on this, the ion distributions around GO membranes can be determined. The results indicate that local ion ordering can be achieved by GO membranes. Interestingly, for the cases of KNO3, Ca(NO3)2, and Ba(NO3)2, alternate aggregations of metallic cations and NO3- anions can be formed around GO membranes, demonstrating the fantastic ability of these membranes for ordering the ions locally in solutions. In addition, based on the electrical potential differences generated by different salts, chlorides are demonstrated to be ideal sources for efficient practical electricity production compared to sulfates and nitrates, while the different voltage signals generated can be used to identify different source solutions for liquid sensing applications. These results indicate that GO membranes can find potential applications in membrane separation, energy generation, ion recognition, and local ion organizing.
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.
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
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.
Developing sustainable food supply chains.
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
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.
NASA Astrophysics Data System (ADS)
Viquerat, Jonathan; Lanteri, Stéphane
2016-01-01
During the last ten years, the discontinuous Galerkin time-domain (DGTD) method has progressively emerged as a viable alternative to well established finite-difference time-domain (FDTD) and finite-element time-domain (FETD) methods for the numerical simulation of electromagnetic wave propagation problems in the time-domain. The method is now actively studied in various application contexts including those requiring to model light/matter interactions on the nanoscale. Several recent works have demonstrated the viability of the DGDT method for nanophotonics. In this paper we further demonstrate the capabilities of the method for the simulation of near-field plasmonic interactions by considering more particularly the possibility of combining the use of a locally refined conforming tetrahedral mesh with a local adaptation of the approximation order.
Emergence of Long-Range Order in BaTiO_{3} from Local Symmetry-Breaking Distortions.
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
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
NASA Astrophysics Data System (ADS)
Timm, Wolfram H. W.; Gluer, Claus C.; Sommer, Gerald
2004-05-01
Trabecular networks of cancellous bone show complex and stochastic characteristics, which have to be modelled in an adequate way to determine pathological changes of the network induced by osteoporosis. The analysis of complexity may be handled by the use of the Markov Theory, which is based on local interactions of a set of elements and thus can be applied to trabecular networks. The conditional entropy which is investigated as a potential measure of complexity, estimates the order of a structure and thus provides a means for classification of healthy versus osteoporotic bone structures. Since the conditional entropy is based on transition probabilities, stochastic characteristics are modelled, too. From a set of 29 female human vertebra T12, classified into two groups of 18 non-osteoporotic and 11 osteoporotic vertebrae axial biopsies were excised from the centre of the vertebral body. A digital model of the trabecular network was extracted with a Micro-CT device (FanBeam Microscope, Stratec, Pforzheim, Germany). Transition probabilities between neighboured voxels were coded as a set of 18 symbols describing the local dimension of a voxel and its relationship to its neighbours within a certain distance. A tree graph of the symbolic transitions coded the transition probabilities and founded a basis for the calculation of the local conditional entropy as a measure of order. The estimated local entropy for a distance at and above 10 voxels showed significantly higher values for the non-osteoporotic subjects than for the osteoporotic ones. This difference indicates, that non-osteoporotic trabecular networks show a higher degree of disorder compared to the osteoporotic ones.
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.
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.
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 +.
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.
Local order parameters for use in driving homogeneous ice nucleation with all-atom models of water.
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.
NASA Astrophysics Data System (ADS)
Nakajima, Yuya; Seino, Junji; Nakai, Hiromi
2013-12-01
In this study, the analytical energy gradient for the spin-free infinite-order Douglas-Kroll-Hess (IODKH) method at the levels of the Hartree-Fock (HF), density functional theory (DFT), and second-order Møller-Plesset perturbation theory (MP2) is developed. Furthermore, adopting the local unitary transformation (LUT) scheme for the IODKH method improves the efficiency in computation of the analytical energy gradient. Numerical assessments of the present gradient method are performed at the HF, DFT, and MP2 levels for the IODKH with and without the LUT scheme. The accuracies are examined for diatomic molecules such as hydrogen halides, halogen dimers, coinage metal (Cu, Ag, and Au) halides, and coinage metal dimers, and 20 metal complexes, including the fourth-sixth row transition metals. In addition, the efficiencies are investigated for one-, two-, and three-dimensional silver clusters. The numerical results confirm the accuracy and efficiency of the present method.
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.
Local electrostatic imaging of striped domain order in LaAlO3/SrTiO3.
Honig, M; Sulpizio, J A; Drori, J; Joshua, A; Zeldov, E; Ilani, S
2013-12-01
The emerging field of complex oxide interfaces is generically built on one of the most celebrated substrates--strontium titanate (SrTiO3). This material hosts a range of phenomena, including ferroelasticity, incipient ferroelectricity, and most puzzlingly, contested giant piezoelectricity. Although these properties may markedly influence the oxide interfaces, especially on microscopic length scales, the lack of local probes capable of studying such buried systems has left their effects largely unexplored. Here we use a scanning charge detector--a nanotube single-electron transistor--to non-invasively image the electrostatic landscape and local mechanical response in the prototypical LaAlO3/SrTiO3 system with unprecedented sensitivity. Our measurements reveal that on microscopic scales SrTiO3 exhibits large anomalous piezoelectricity with curious spatial dependence. Through electrostatic imaging we unravel the microscopic origin for this extrinsic piezoelectricity, demonstrating its direct, quantitative connection to the motion of locally ordered tetragonal domains under applied gate voltage. These domains create striped potential modulations that can markedly influence the two-dimensional electron system at the conducting interface. Our results have broad implications to all complex oxide interfaces built on SrTiO3 and demonstrate the importance of microscopic structure to the physics of electrons at the LaAlO3/SrTiO3 interface. PMID:24240241
NASA Astrophysics Data System (ADS)
Hase, Masashi; Kitazawa, Hideaki; Tsujii, Naohito; Ozawa, Kiyoshi; Kohno, Masanori; Kido, Giyuu
2006-07-01
We report magnetic properties of ANi3P4O14 (A=Ca,Sr,Pb,Ba) . A spin-1 trimer chain with J1-J1-J2 interactions exists, where J1 and J2 denote two exchange interaction parameters. A magnetic phase transition occurs and a small spontaneous magnetization appears at low temperatures. The temperature dependence of magnetic susceptibility above the transition temperature and the magnetic-field dependence of magnetization in high magnetic fields are consistent with quantum Monte Carlo results for a spin model that consists of trimer chains with antiferromagnetic J1 and ferromagnetic J2 interactions. The small spontaneous magnetization is explainable qualitatively by ferrimagnetic long-range order in the chains and by imperfect cancellation of the net magnetic moments of the chains. To our knowledge, this is the first observation of ferrimagnetic long-range order whose origin is the periodicity of the exchange interactions in chains.
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.
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
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
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.
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.
NASA Astrophysics Data System (ADS)
Chopin, C.; Langer, K.; Khomenko, V.
2009-04-01
In zoned pyrope megacrysts from the Dora-Maira UHP terrane, new, dark-violet colour varieties of the hexagonal, high-pressure silicate ellenbergerite extend the range of known Fe contents for this mineral from 0-0.1 to 0-0.4 atom pfu, for Ti contents commonly in the range 0.2-0.4 pfu. The new varieties show an extremely intense pleochroism, colourless for E perpendicular to c to deep Prussian blue for E//c, as compared to colourless to lilac or reddish purple for classical Fe-poor ellenbergerite. These features were the incentive for an electronic absorption spectroscopic study and a reappraisal of the interpretation of the charge transfers (CT), colour and ordering schemes in this group and the structurally related borosilicate dumortierite. Both structures are characterized by the presence of infinite single chains of face-sharing, partly vacant octahedra along the 6-fold screw axis and pseudo-hexad axis, respectively, in which the Fe and Ti atoms are partitioned. In the spectra of Fe-poor ellenbergerite, the presence of a single Fe2+-Ti4+ CT band near 19000 cm˘1 was taken as evidence for complete short-range ordering of Mg(Fe), Ti and vacancies in the octahedral single chain [1]. The E//c spectra of Fe-rich ellenbergerite show the same absorption band near 19000 cm˘1 but consistently flanked by another CT band near 14000 cm˘1 , the intensity of which increases with total Fe content. The latter is similar to the 12400 cm˘1 CT band observed as the single feature in E//c spectra of the isotructural (Ti-free and Fe-bearing) phosphoellenbergerite, and clearly assigned to Fe2+-Fe3+ CT in the octahedral single chain [1]. The same colour pattern occurs in the dumortierite group, with red Fe-poor, Ti-rich crystals showing a single CT band near 20000 cm˘1, blue Ti-poor crystals showing a single CT band near 16500 cm˘1, and violet Fe- and Ti-rich crystals showing a combination of the two bands [2]. In the light of the new data, we reinterpret the dumortierite colour
NMR evidence of a sharp change in a measure of local order in deeply supercooled confined water
Mallamace, F.; Corsaro, C.; Broccio, M.; Branca, C.; González-Segredo, N.; Spooren, J.; Chen, S.-H.; Stanley, H. E.
2008-01-01
Using NMR, we measure the proton chemical shift δ, of supercooled nanoconfined water in the temperature range 195 K < T < 350 K. Because δ is directly connected to the magnetic shielding tensor, we discuss the data in terms of the local hydrogen bond geometry and order. We argue that the derivative −(∂ ln δ/∂T)P should behave roughly as the constant pressure specific heat CP(T), and we confirm this argument by detailed comparisons with literature values of CP(T) in the range 290–370 K. We find that −(∂ ln δ/∂T)P displays a pronounced maximum upon crossing the locus of maximum correlation length at ≈240 K, consistent with the liquid-liquid critical point hypothesis for water, which predicts that CP(T) displays a maximum on crossing the Widom line. PMID:18753633
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.
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.
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.
Baranowski, Maciej; Ołldziej, Stanisław; Scheraga, Harold A.; Liwo, Adam; Czaplewski, Cezary
2013-01-01
The UNited RESidue (UNRES) coarse-grained model of polypeptide chains, developed in our laboratory, enables us to carry out millisecond-scale molecular-dynamics simulations of large proteins effectively. It performs well in ab initio predictions of protein structure, as demonstrated in the last Community Wide Experiment on the Critical Assessment of Techniques for Protein Structure Prediction (CASP10). However, the resolution of the simulated structure is too coarse, especially in loop regions, which results from insufficient specificity of the model of local interactions. To improve the representation of local interactions, in this work we introduced new side-chain-backbone correlation potentials, derived from a statistical analysis of loop regions of 4585 proteins. To obtain sufficient statistics, we reduced the set of amino-acid-residue types to five groups, derived in our earlier work on structurally optimized reduced alphabets, based on a statistical analysis of the properties of amino-acid structures. The new correlation potentials are expressed as one-dimensional Fourier series in the virtual-bond-dihedral angles involving side-chain centroids. The weight of these new terms was determined by a trial-and-error method, in which Multiplexed Replica Exchange Molecular Dynamics (MREMD) simulations were run on selected test proteins. The best average root-mean-square deviations (RMSDs) of the calculated structures from the experimental structures below the folding-transition temperatures were obtained with the weight of the new side-chain-backbone correlation potentials equal to 0.57. The resulting conformational ensembles were analyzed in detail by using the Weighted Histogram Analysis Method (WHAM) and Ward's minimum-variance clustering. This analysis showed that the RMSDs from the experimental structures dropped by 0.5 Å on average, compared to simulations without the new terms, and the deviation of individual residues in the loop region of the computed
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
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.
Yun, Kihyun; Lee, Sangyong; Park, Jinsik
2015-01-01
[Purpose] This study examined the effects of closed chain exercises performed with local vibration applied to an unstable support surface on the thickness and length of the transverse abdominis. [Subjects] The subjects were 64 healthy university students who were randomly assigned to a bridge exercise with sling and vibration group (BESVG, n=30) and a bridge exercise with sling group (BESG, n=34). [Methods] The bridge exercise was repeated four times per set and a total of 18 sets were performed: 9 sets in a supine position and 9 sets in a prone position. In both the BESVG and the BESG groups, the thickness and length of the transverse abdominis (TrA) were measured using ultrasonography with the abdomen “drawn-in” and the pressure of a biofeedback unit maintained at 40 mmHg, both before and after the intervention. [Results] In intra-group comparisons, the BESVG showed significant increases in the thickness of the TrA and significant decreases in the length of the TrA. The BESG showed significant increases in the thickness of the TrA. The BESVG showed significant increases in the thickness of the TrA and significant decreases in the length of the TrA compared to BESG. [Conclusion] Closed chain exercises for the lumbar region performed with local vibration applied to slings, which are unstable support surfaces, are an effective intervention for altering the thickness and length of the TrA. PMID:25642048
Yun, Kihyun; Lee, Sangyong; Park, Jinsik
2015-01-01
[Purpose] This study examined the effects of closed chain exercises performed with local vibration applied to an unstable support surface on the thickness and length of the transverse abdominis. [Subjects] The subjects were 64 healthy university students who were randomly assigned to a bridge exercise with sling and vibration group (BESVG, n=30) and a bridge exercise with sling group (BESG, n=34). [Methods] The bridge exercise was repeated four times per set and a total of 18 sets were performed: 9 sets in a supine position and 9 sets in a prone position. In both the BESVG and the BESG groups, the thickness and length of the transverse abdominis (TrA) were measured using ultrasonography with the abdomen "drawn-in" and the pressure of a biofeedback unit maintained at 40 mmHg, both before and after the intervention. [Results] In intra-group comparisons, the BESVG showed significant increases in the thickness of the TrA and significant decreases in the length of the TrA. The BESG showed significant increases in the thickness of the TrA. The BESVG showed significant increases in the thickness of the TrA and significant decreases in the length of the TrA compared to BESG. [Conclusion] Closed chain exercises for the lumbar region performed with local vibration applied to slings, which are unstable support surfaces, are an effective intervention for altering the thickness and length of the TrA. PMID:25642048
Yun, Kihyun; Lee, Sangyong; Park, Jinsik
2015-01-01
[Purpose] This study examined the effects of closed chain exercises performed with local vibration applied to an unstable support surface on the thickness and length of the transverse abdominis. [Subjects] The subjects were 64 healthy university students who were randomly assigned to a bridge exercise with sling and vibration group (BESVG, n=30) and a bridge exercise with sling group (BESG, n=34). [Methods] The bridge exercise was repeated four times per set and a total of 18 sets were performed: 9 sets in a supine position and 9 sets in a prone position. In both the BESVG and the BESG groups, the thickness and length of the transverse abdominis (TrA) were measured using ultrasonography with the abdomen "drawn-in" and the pressure of a biofeedback unit maintained at 40 mmHg, both before and after the intervention. [Results] In intra-group comparisons, the BESVG showed significant increases in the thickness of the TrA and significant decreases in the length of the TrA. The BESG showed significant increases in the thickness of the TrA. The BESVG showed significant increases in the thickness of the TrA and significant decreases in the length of the TrA compared to BESG. [Conclusion] Closed chain exercises for the lumbar region performed with local vibration applied to slings, which are unstable support surfaces, are an effective intervention for altering the thickness and length of the TrA.
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.
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.
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
Chen, Xue; Facchini, Peter J
2014-01-01
The final step in the biosynthesis of the phthalideisoquinoline alkaloid noscapine involves a purported dehydrogenation of the narcotinehemiacetal keto moiety. A short-chain dehydrogenase/reductase (SDR), designated noscapine synthase (NOS), that catalyzes dehydrogenation of narcotinehemiacetal to noscapine was identified in opium poppy and functionally characterized. The NOS gene was isolated using an integrated transcript and metabolite profiling strategy and subsequently expressed in Escherichia coli. Noscapine synthase is highly divergent from other characterized members of the NADPH-dependent SDR superfamily involved in benzylisoquinoline alkaloid metabolism, and it exhibits exclusive substrate specificity for narcotinehemiacetal. Kinetic analyses showed that NOS exhibits higher catalytic efficiency with NAD+ as the cofactor compared with NADP+. Suppression of NOS transcript levels in opium poppy plants subjected to virus-induced gene silencing resulted in a corresponding reduction in the accumulation of noscapine and an increase in narcotinehemiacetal levels in the latex. Noscapine and NOS transcripts were detected in all opium poppy organs, but both were most abundant in stems. Unlike other putative biosynthetic genes clustered in the opium poppy genome, and their corresponding proteins, NOS transcripts and the cognate enzyme were abundant in latex, indicating that noscapine metabolism is completed in a distinct cell type compared with the rest of the pathway.
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.
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
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
Coexisting charge and magnetic orders in the dimer-chain iridate Ba_{5}AlIr_{2}O_{11}
Terzic, J.; Wang, J. C.; Ye, Feng; Song, W. H.; Yuan, S. J.; Aswartham, S.; DeLong, L. E.; Streltsov, S. V.; Khomskii, Daniel I.; Cao, G.
2015-06-29
In this paper, we have synthesized and studied single-crystal Ba_{5}AlIr_{2}O_{11} that features dimer chains of two inequivalent octahedra occupied by tetravalent Ir^{4+}(5d^{5}) and pentavalent Ir^{5+}(5d^{4}) ions, respectively. Ba_{5}AlIr_{2}O_{11} is a Mott insulator that undergoes a subtle structural phase transition near T_{S}=210K and a magnetic transition at T_{M}=4.5K; the latter transition is surprisingly resistant to applied magnetic fields μ_{o}H≤12T but more sensitive to modest applied pressure (dT_{M}/dp ≈ +0.61K/GPa). All results indicate that the phase transition at T_{S} signals an enhanced charge order that induces electrical dipoles and strong dielectric response near T_{S}. It is clear that the strong covalency and spin-orbit interaction (SOI) suppress double exchange in Ir dimers and stabilize a novel magnetic state that is neither S=3/2 nor J=1/2, but rather lies in an “intermediate” regime between these two states. Finally, the novel behavior of Ba_{5}AlIr_{2}O_{11} therefore provides unique insights into the physics of SOI along with strong covalency in competition with double-exchange interactions of comparable strength.
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.
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. PMID:26328835
NASA Astrophysics Data System (ADS)
Ghosh, S. K.; Ganguly, M.; Rout, S. K.; Sinha, T. P.
2015-04-01
Rare earth lanthanum (La) doped barium zirconate titanate, Ba1 - x La2 x/3Zr0.3Ti0.7O3 (BLZT) ceramics, with x = 0.00, 0.02, 0.04, 0.06, 0.08 and 0.10 were prepared using solid state reaction route. Structural characterizations of the materials were done by using X-ray diffraction and Raman spectroscopy. The Rietveld refinement technique employed to investigate the details of the crystal structure revealed a single phase cubic perovskite structure for all the compositions, belonging to the space group Pm-3m. Raman spectroscopy was used to probe the order-disorder correlation in local symmetry and it was verified that the presence of disorder in cubic structure is increased due to La3+ ion substitution at A-site. In addition, the signature of relaxor behavior and diffuse types of phase transition can be detected by monitoring the relative intensity of Raman features. Room temperature photo-electronic properties were investigated by using ultraviolet-visible (UV-Vis) and photoluminescence (PL) spectroscopy. Heterovalent doping (La3+) is accompanied by creation of ionic defects to maintain the charge neutrality; as a result the intermediate energy levels are formed within the band gap. These intermediate energy levels play a significant role in electronic band transitions in higher La concentration, x ≥ 0.08; enhancing the self-trapping mechanism leads to slightly decreasing in band gap values and shifting the PL emission spectra towards violet-blue regions. The temperature dependence of the dielectric constant was investigated and relaxor type of phase transition was observed in the material. The degree of relaxor behavior was enhanced with increase in La3+ ion concentration.
1992-01-01
Recent biochemical studies of p190, a calmodulin (CM)-binding protein purified from vertebrate brain, have demonstrated that this protein, purified as a complex with bound CM, shares a number of properties with myosins (Espindola, F. S., E. M. Espreafico, M. V. Coelho, A. R. Martins, F. R. C. Costa, M. S. Mooseker, and R. E. Larson. 1992. J. Cell Biol. 118:359-368). To determine whether or not p190 was a member of the myosin family of proteins, a set of overlapping cDNAs encoding the full-length protein sequence of chicken brain p190 was isolated and sequenced. Verification that the deduced primary structure was that of p190 was demonstrated through microsequence analysis of a cyanogen bromide peptide generated from chick brain p190. The deduced primary structure of chicken brain p190 revealed that this 1,830-amino acid (aa) 212,509-D) protein is a member of a novel structural class of unconventional myosins that includes the gene products encoded by the dilute locus of mouse and the MYO2 gene of Saccharomyces cerevisiae. We have named the p190-CM complex "myosin-V" based on the results of a detailed sequence comparison of the head domains of 29 myosin heavy chains (hc), which has revealed that this myosin, based on head structure, is the fifth of six distinct structural classes of myosin to be described thus far. Like the presumed products of the mouse dilute and yeast MYO2 genes, the head domain of chicken myosin-V hc (aa 1-764) is linked to a "neck" domain (aa 765-909) consisting of six tandem repeats of an approximately 23-aa "IQ-motif." All known myosins contain at least one such motif at their head-tail junctions; these IQ-motifs may function as calmodulin or light chain binding sites. The tail domain of chicken myosin-V consists of an initial 511 aa predicted to form several segments of coiled-coil alpha helix followed by a terminal 410-aa globular domain (aa, 1,421-1,830). Interestingly, a portion of the tail domain (aa, 1,094-1,830) shares 58% amino acid
Wang, H; Wang, J; Li, G
2016-06-27
Panax ginseng is one of the most important medicinal plants in the Orient. Owing to its increasing demand in the world market, cultivated ginseng has become the main source of medicinal material. Among the Chinese ginseng cultivars, Damaya commands higher prices and is grown in significant proportions among the local ginseng population. Due to the lack of rapid and accurate authentication methods, Damaya is distributed among different cultivars in the local ginseng population in China. Here, we identified a unique, Damaya-specific single nucleotide polymorphism (SNP) site present in the second intron of mitochondrial cytochrome c oxidase subunit 2 (cox2). Based on this SNP, a Damaya cultivar-specific primer was designed and an allele-specific polymerase chain reaction (PCR) was optimized for the effective molecular authentication of Damaya. We designed a method by combining a simple DNA isolation method with real-time allele-specific PCR using SYBR Green I fluorescent dye, and proved its efficacy in clearly discriminated Damaya cultivar from other Chinese ginseng cultivars according to the allelic discrimination analysis. Hence, this study provides a simple and rapid assay for the differentiation and conservation of Damaya from the local Chinese ginseng population.
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
Role of chain stiffness on the conformation of single polyelectrolytes in salt solutions
NASA Astrophysics Data System (ADS)
Wei, Yu-Fu; Hsiao, Pai-Yi
2007-08-01
Conformation of single polyelectrolytes in tetravalent salt solutions is investigated under the framework of a coarse-grained model, using Langevin dynamics simulations. The chain size, studied by the radius of gyration, shows three different variational behaviors with salt concentration, depending on the chain stiffness. According to the size variations, polyelectrolytes of fixed chain length are classified into three categories: (1) flexible chain, for which the variation shows a curve similar to a tilted L, (2) semiflexible chain, whose curve resembles U, and (3) rigid chain, for which the curve is a straight line. The wormlike chain model with persistence length predicted by the Odijk-Skolnick-Fixman theory is found to be able to qualitatively describe the end-to-end distance at low salt concentration not only for semiflexible and rigid chains but also for flexible chain. In a low salt region, a flexible polyelectrolyte extends more significantly than a semiflexible chain, in reference of the size of their uncharged counterparts, and in a high salt region, regardless of chain stiffness, a chain attains a dimension comparable to that of its neutral polymer. The chain stiffness influences both the local and the global chain structures. A flexible chain exhibits a zigzagged local structure in the presence of salt ions, and the condensed structure is a disordered, random globule. A semiflexible chain is locally smooth, and the condensed structure is orderly packed, taking a form such as hairpin or toroid. Moreover, the chain stiffness can also affect the nature of the coil-globule transition. The transition occurred in a discrete manner for semiflexible chain, whereas it occurred in a continuous way for flexible chain. This discrete feature happened not only at low salt concentration when a semiflexible chain collapsed but also at high salt concentration when the collapsed chain is reexpanded. At the end, the effects of chain stiffness and salt concentration on the
Koenig, Gary M; Gettelfinger, Brian T; de Pablo, Juan J; Abbott, Nicholas L
2008-08-01
We report that localized surface plasmon resonances (LSPRs) of gold nanodots immersed under liquid crystals (LCs) can be used to characterize adsorbate-induced ordering transitions of the LCs on the surfaces of the nanodots. The nanoscopic changes in ordering of the LCs, as measured by LSPR, were shown to give rise to macroscopic ordering transitions of the LCs that were observed by polarized light microscopy. The results reported herein suggest that (i) LCs may be useful for enhancing the sensitivity of LSPR-based detection of binding events and (ii) that LSPR measurements of gold nanodots provide a means to characterize the nanoscopic origins of macroscopic, adsorbate-induced LC ordering transitions.
Erwanto, Yuny; Abidin, Mohammad Zainal; Sugiyono, Eko Yasin Prasetyo Muslim; Rohman, Abdul
2014-10-01
This research applied and evaluated a polymerase chain reaction-restriction fragment length polymorphism (PCR-RFLP) using cytochrome b gene to detect pork contamination in meatballs from local markets in Surabaya and Yogyakarta regions, Indonesia. To confirm the effectiveness and specificity of this fragment, thirty nine DNA samples from different meatball shops were isolated and amplified, and then the PCR amplicon was digested by BseDI restriction enzyme to detect the presence of pork in meatballs. BseDI restriction enzyme was able to cleave porcine cytochrome b gene into two fragments (131 bp and 228 bp). Testing the meatballs from the local market showed that nine of twenty meatball shops in Yogyakarta region were detected to have pork contamination, but there was no pork contamination in meatball shops in Surabaya region. In conclusion, specific PCR amplification of cytochrome b gen and cleaved by BseDI restriction enzymes seems to be a powerful technique for the identification of pork presence in meatball because of its simplicity, specificity and sensitivity. Furthermore, pork contamination intended for commercial products of sausage, nugget, steak and meat burger can be checked. The procedure is also much cheaper than other methods based on PCR, immunodiffusion and other techniques that need expensive equipment.
Magnetic ordering in the frustrated J_{1} - J_{2} Ising chain candidate BaNd_{2}O_{4}
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 AR_{2}O_{4} 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 BaNd_{2}O_{4} with a combination of magnetization, heat-capacity, and neutron powder diffraction measurements. Magnetic Bragg peaks are observed below T_{N} = 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 J_{1}-J_{2} Ising chain with a double Néel ground state in zero field.
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.
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
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
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.
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…
Liu, Xiangyu; Chen, Sanping; Grancha, Thais; Pardo, Emilio; Ke, Hongshan; Yin, Bing; Wei, Qing; Xie, Gang; Gao, Shengli
2014-11-01
A new azido-Cu(II) compound, [Cu(4-fba)(N3)(C2H5OH)] (4-fba = 4-fluorobenzoic acid) (1), has been synthesized and characterized. The X-ray crystal structure analysis demonstrates that only one crystallographically independent Cu(II) ion in the asymmetric unit of 1 exhibits a stretched octahedral geometry in which two azido N atoms and two carboxylic O atoms locate in the equatorial square, while two ethanol O atoms occupy the apical positions, forming a 1D Cu(II) chain with an alternating triple-bridge of EO-azido, syn,syn-carboxylate, and μ2-ethanol. The title compound consists of ferromagnetically interacting ferromagnetic chains, which exhibit ferromagnetic order (T(c) = 7.0 K). The strong ferromagnetic coupling between adjacent Cu(II) ions within each chain is due to the countercomplementarity of the super-exchange pathways, whereas the ferromagnetic interchain interactions--responsible for the long-range magnetic ordering--are most likely due to the presence of coordinated ethanol molecules establishing hydrogen bonds with neighboring chains. DFT calculations have been performed on compound 1 to offer a qualitative theoretical explanation of the magnetic behavior.
A high-order finite-volume method for hyperbolic conservation laws on locally-refined grids
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.
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.
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 Ti^{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-surface electronic and defect structure
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.
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
Smith,M.; Lobo, R.
2006-01-01
Ordered mesoporous carbon materials were prepared by pyrolysis of sucrose and furfuryl alcohol templated in the ordered mesoporous silicate SBA-15. The structure of SBA-15 template was modified by changing the calcination temperature, we investigate the structural transformation of the silica template with calcination temperature using X-ray diffraction and nitrogen adsorption isotherms. SBA-15 calcined to 300 C has a total pore volume of 1.13 cm{sup 3}/g, a BET surface area of 1100 m2/g, and a pore spacing of 114 Angstroms; when calcined to 90 C the corresponding values are 0.40 cm{sup 3}/g, 330 m{sup 2}/g and 92.5 Angstroms. Despite marked differences in SBA-15 template structure, the pore size distribution of the ordered mesoporous carbons is more dependent on the choice of precursor than on SBA-15 pore geometry. The BET surface areas of ordered mesoporous carbons made from aqueous sucrose solutions (850-1050 m2/g) are independent of template geometry; while surface area of materials made from furfuryl alcohol (530-1190 m2/g) are a reflection of template geometry. Near-edge X-ray fine-structure (NEXAFS) spectroscopy reveal that the template-carbon interaction during the pyrolysis of sucrose-based carbons exerts a strong influence on the surface structure of final product, and that such effects are largely absent in the furfuryl alcohol-based materials. The pair-distribution function (PDF) calculated from high-energy synchrotron scattering measurements corroborates the NEXAFS results, yet also show that the template effect on the bulk carbon is minimal. Template compression acting in conjunction with hydrothermally induced effects exerted on the carbon during pyrolysis drives the resulting carbon to a more graphitic state.
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
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.
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
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
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.
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.
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
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.
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.
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
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.
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.
Local response to light excitation in the charge-ordered phase of (EDO-TTF ) 2Sb F6
NASA Astrophysics Data System (ADS)
Servol, Marina; Moisan, Nicolas; Collet, Eric; Cailleau, Hervé; Kaszub, Wawrzyniec; Toupet, Loïc; Boschetto, Davide; Ishikawa, Tadahiko; Moréac, Alain; Koshihara, Shinya; Maesato, Mitsuhiko; Uruichi, Mikio; Shao, Xiangfeng; Nakano, Yoshiaki; Yamochi, Hideki; Saito, Gunzi; Lorenc, Maciej
2015-07-01
The family of materials (EDO-TTF ) 2X F6 represents quasi-one-dimensional quarter filled systems exhibiting insulator-to-metal (I-M) phase transition at thermal equilibrium. (EDO-TTF ) 2P F6 is known to undergo a photoinduced I-M conversion with cooperative response to light excitation. Here we use femtosecond pump-probe experiments to study the photoresponse of (EDO-TTF ) 2Sb F6 made of a larger counteranion Sb F6 compared to the well studied (EDO-TTF ) 2P F6 . In the early stage of the photoinduced process, we reveal a multicomponent coherent oscillating feature. The evolution of this feature with excitation density and temperature points to the local nature of the photoswitching in (EDO-TTF ) 2Sb F6 . At longer time scale, we did not detect the features associated with the transformation to the M phase, albeit observed in the P F6 derivative. We propose a scenario whereby the bigger size of the counteranion in (EDO-TTF ) 2Sb F6 hinders the establishment of this transformation at macroscopic scale.
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.
Local ordering and magnetism in Ga{sub 0.9}Fe{sub 3.1}N
Burghaus, Jens; Sougrati, Moulay T.; Moechel, Anne; Houben, Andreas; Hermann, Raphael P.; Dronskowski, Richard
2011-09-15
Prior investigations of the ternary nitride series Ga{sub 1-x}Fe{sub 3+x}N (0{<=}x{<=}1) have indicated a transition from ferromagnetic {gamma}'-Fe{sub 4}N to antiferromagnetic 'GaFe{sub 3}N'. The ternary nitride 'GaFe{sub 3}N' has been magnetically and spectroscopically reinvestigated in order to explore the weakening of the ferromagnetic interactions through the gradual incorporation of gallium into {gamma}'-Fe{sub 4}N. A hysteretic loop at RT reveals the presence of a minority phase of only 0.1-0.2 at%, in accord with the sound two-step synthesis. The composition of the gallium-richest phase 'GaFe{sub 3}N' was clarified by Prompt Gamma-ray Activation Analysis and leads to the berthollide formula Ga{sub 0.91(1)}Fe{sub 3.09(10)}N{sub 1.05(7)}. Magnetic measurements indicate a transition around 8 K, further supported by Moessbauer spectral data. The weakening of the ferromagnetic coupling through an increasing gallium concentration is explained by a simple Stoner argument. In Ga{sub 0.9}Fe{sub 3.1}N, the presence of iron on the gallium site affects the magnetism by the formation of 13-atom iron clusters. - Graphical Abstract: The crystal structure of GaFe{sub 3}N with green nitrogen atoms in the very center, red iron atoms at the face centers, and gray gallium atoms at the corner positions. Highlights: > Almost phase-pure synthesis of Ga{sub 0.9}Fe{sub 3.1}N. > Prompt gamma-ray activation analysis yields precise composition. > Magnetic ordering of the facial Fe atoms at the lowest temperatures. > Moessbauer spectroscopy suggests percolation or RKKY-type interaction. > Fe{sub 13} clusters due to berthollide character.
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.
The influence of local order at a crystal-melt interface on the A IIIB V crystal growth
NASA Astrophysics Data System (ADS)
Skripnikov, V. A.; Khukhryansky, Yu. P.; Savchenko, V. A.; Kartavykh, A. V.
2008-07-01
An alternative approach to the study of crystallization process of the A IIIB V semiconductor compounds taking place at the "crystal-melt" interface has been considered in this paper. The influence of the short-range order in the interface region on the crystallization process has been studied at the atomic level. An elementary growth cell representing a system of five atoms, two of them are A III atoms belonging to a substrate, two other A III atoms and the fifth B V pertain to a solution-melt, has been proposed. Positions of the A III atoms belonging to the solution-melt are distributed in such a way that the resulting potential of the B V atom proves to be double well. Transitions of the B V atoms in such double-well potentials lead to crystallization. Taking the semiconductor compound GaP as an example, the potential energies of the pair interaction in the P 2, GaP and Ga 2 molecules are determined as functions of the interatomic distance. Based on these function dependences, the mean values of the double-well potential parameters are calculated. This allows to determine the mean rate of the elementary crystallization events at the interface. Some problems of the growing crystal morphology are discussed.
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
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
NASA Astrophysics Data System (ADS)
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.
2016-09-01
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.
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.
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
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.
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.
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
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.
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
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.
Loibl, Stefan; Schütz, Martin
2014-07-14
In this paper, we present theory and implementation of an efficient program for calculating magnetizabilities and rotational g tensors of closed-shell molecules at the level of local second-order Møller-Plesset perturbation theory (MP2) using London orbitals. Density fitting is employed to factorize the electron repulsion integrals with ordinary Gaussians as fitting functions. The presented program for the calculation of magnetizabilities and rotational g tensors is based on a previous implementation of NMR shielding tensors reported by S. Loibl and M. Schütz [J. Chem. Phys. 137, 084107 (2012)]. Extensive test calculations show (i) that the errors introduced by density fitting are negligible, and (ii) that the errors of the local approximation are still rather small, although larger than for nuclear magnetic resonance (NMR) shielding tensors. Electron correlation effects for magnetizabilities are tiny for most of the molecules considered here. MP2 appears to overestimate the correlation contribution of magnetizabilities such that it does not constitute an improvement over Hartree-Fock (when comparing to higher-order methods like CCSD(T)). For rotational g tensors the situation is different and MP2 provides a significant improvement in accuracy over Hartree-Fock. The computational performance of the new program was tested for two extended systems, the larger comprising about 2200 basis functions. It turns out that a magnetizability (or rotational g tensor) calculation takes about 1.5 times longer than a corresponding NMR shielding tensor calculation.
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
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
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.
Cao, Qi-Long; Wang, Wei-Lu; Li, Y D; Liu, C S
2011-01-28
A modified Wang-Landau density-of-states sampling approach has been performed to calculate the excess entropy of liquid metals, Lennard-Jones (LJ) system and liquid Si under NVT conditions; and it is then the residual multiparticle entropy (S(RMPE)) is obtained by subtraction of the pair correlation entropy. The temperature dependence of S(RMPE) has been investigated along with the temperature dependence of the local atomic-level pressure and the pair correlation functions. Our results suggest that the temperature dependence of the pair correlation entropy is well described by T(-1) scaling while T(-0.4) scaling well describes the relationship between the excess entropy and temperature. For liquid metals and LJ system, the -S(RMPE) versus temperature curves show positive correlations and the -S(RMPE) of liquid Si is shown to have a negative correlation with temperature, the phase-ordering criterion (based on the S(RMPE)) for predicting freezing transition works in liquid metals and LJ but fails in liquid Si. The local atomic-level pressure scaled with the virial pressure (σ(al)/σ(av)) exhibits the much similar temperature dependence as -S(RMPE) for all studied systems, even though simple liquid metals and liquid Si exhibit opposite temperature dependence in both σ(al)/σ(av) and -S(RMPE). The further analysis shows that the competing properties of the two effects due to localization and free volume on the S(RMPE) exist in simple liquid metals and LJ system but disappear in liquid Si, which may be the critical reason of the failure of the phase-ordering criterion in liquid Si. PMID:21280749
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
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.
NASA Astrophysics Data System (ADS)
Wong, Chun Wa; Yasui, Kosuke
2006-06-01
The one-dimensional fall of a folded chain with one end suspended from a rigid support and a chain falling from a resting heap on a table is studied. Because their Lagrangians contain no explicit time dependence, the falling chains are conservative systems. Their equations of motion are shown to contain a term that enforces energy conservation when masses are transferred between subchains. We show that Cayley's 1857 energy nonconserving solution for a chain falling from a resting heap is incorrect because it neglects the energy gained when a link leaves a subchain. The maximum chain tension measured by Calkin and March for the falling folded chain is given a simple if rough interpretation. Other aspects of the falling folded chain are briefly discussed.
Classical impurities and boundary Majorana zero modes in quantum chains
NASA Astrophysics Data System (ADS)
Müller, Markus; Nersesyan, Alexander A.
2016-09-01
We study the response of classical impurities in quantum Ising chains. The Z2 degeneracy they entail renders the existence of two decoupled Majorana modes at zero energy, an exact property of a finite system at arbitrary values of its bulk parameters. We trace the evolution of these modes across the transition from the disordered phase to the ordered one and analyze the concomitant qualitative changes of local magnetic properties of an isolated impurity. In the disordered phase, the two ground states differ only close to the impurity, and they are related by the action of an explicitly constructed quasi-local operator. In this phase the local transverse spin susceptibility follows a Curie law. The critical response of a boundary impurity is logarithmically divergent and maps to the two-channel Kondo problem, while it saturates for critical bulk impurities, as well as in the ordered phase. The results for the Ising chain translate to the related problem of a resonant level coupled to a 1d p-wave superconductor or a Peierls chain, whereby the magnetic order is mapped to topological order. We find that the topological phase always exhibits a continuous impurity response to local fields as a result of the level repulsion of local levels from the boundary Majorana zero mode. In contrast, the disordered phase generically features a discontinuous magnetization or charging response. This difference constitutes a general thermodynamic fingerprint of topological order in phases with a bulk gap.
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.
NASA Astrophysics Data System (ADS)
Dalba, G.; Fornasini, P.; Grisenti, R.; Rocca, F.; Chambouleyron, I.
2002-07-01
This letter reports on the investigation of the local order and coordination of Sb and Bi impurities in hydrogenated amorphous germanium thin films. The study uses the extended x-ray absorption fine structure technique in fluorescence mode at room temperature. The investigation includes doping concentrations ranging from 1.1 x1019 to 5 x1020 cm-3. For both impurities, the evidence is that the thermal equilibrium model is not applicable in this case. This result qualitatively follows the behavior of Ga and In impurities in hydrogenated amorphous germanium (a-Ge:H) samples except for Bi. These findings are consistent with data on the transport properties of Sb- and Bi-doped a-Ge:H films.
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
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
NASA Astrophysics Data System (ADS)
Datta, Dipayan; Kossmann, Simone; Neese, Frank
2016-09-01
The domain-based local pair-natural orbital coupled-cluster (DLPNO-CC) theory has recently emerged as an efficient and powerful quantum-chemical method for the calculation of energies of molecules comprised of several hundred atoms. It has been demonstrated that the DLPNO-CC approach attains the accuracy of a standard canonical coupled-cluster calculation to about 99.9% of the basis set correlation energy while realizing linear scaling of the computational cost with respect to system size. This is achieved by combining (a) localized occupied orbitals, (b) large virtual orbital correlation domains spanned by the projected atomic orbitals (PAOs), and (c) compaction of the virtual space through a truncated pair natural orbital (PNO) basis. In this paper, we report on the implementation of an analytic scheme for the calculation of the first derivatives of the DLPNO-CC energy for basis set independent perturbations within the singles and doubles approximation (DLPNO-CCSD) for closed-shell molecules. Perturbation-independent one-particle density matrices have been implemented in order to account for the response of the CC wave function to the external perturbation. Orbital-relaxation effects due to external perturbation are not taken into account in the current implementation. We investigate in detail the dependence of the computed first-order electrical properties (e.g., dipole moment) on the three major truncation parameters used in a DLPNO-CC calculation, namely, the natural orbital occupation number cutoff used for the construction of the PNOs, the weak electron-pair cutoff, and the domain size cutoff. No additional truncation parameter has been introduced for property calculation. We present benchmark calculations on dipole moments for a set of 10 molecules consisting of 20-40 atoms. We demonstrate that 98%-99% accuracy relative to the canonical CCSD results can be consistently achieved in these calculations. However, this comes with the price of tightening the
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.
Kuchel, Philip W; Naumann, Christoph; Puckeridge, Max; Chapman, Bogdan E; Szekely, David
2011-09-01
The NMR z-spectra of 7Li+ and 23Na+ in stretched hydrogels contain five minima, or critical values, with a sharp "dagger" on the central dip. The mathematical representation of such z-spectra from spin-3/2 nuclei contains nine distinct (the total is 15 but there is redundancy of the ±order-numbers) relaxation rate constants that are unique for each of the spin states, up to rank 3, order 3. We present an approach to multiple-parameter-value estimation that exploits the high level of separability of the effects of each of the relaxation rate constants on the features of the z-spectrum. The Markov chain Monte Carlo (MCMC) method is computationally demanding but it yielded statistically robust estimates (low coefficients of variation) of the parameter values. We describe the implementation of the MCMC analysis (in the present context) and posit that it can obviate the need for using multiple-quantum filtered RF-pulse sequences to estimate all relaxation rate constants/times under experimentally favorable, but readily achievable, circumstances.
NASA Astrophysics Data System (ADS)
Seifbarghy, Mehdi; Kalani, Masoud Mirzaei; Hemmati, Mojtaba
2016-11-01
This paper formulates a two-echelon single-producer multi-buyer supply chain model, while a single product is produced and transported to the buyers by the producer. The producer and the buyers apply vendor-managed inventory mode of operation. It is assumed that the producer applies economic production quantity policy, which implies a constant production rate at the producer. The operational parameters of each buyer are sales quantity, sales price and production rate. Channel profit of the supply chain and contract price between the producer and each buyer is determined based on the values of the operational parameters. Since the model belongs to nonlinear integer programs, we use a discrete particle swarm optimization algorithm (DPSO) to solve the addressed problem; however, the performance of the DPSO is compared utilizing two well-known heuristics, namely genetic algorithm and simulated annealing. A number of examples are provided to verify the model and assess the performance of the proposed heuristics. Experimental results indicate that DPSO outperforms the rival heuristics, with respect to some comparison metrics.
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})
Local order and the dependence of magnetization on Co content in V{sub 2}O{sub 5} layered films
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.
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.
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.
Vaast, C.; Hodges, J.A.; Bonville, P.; Forget, A.
1997-10-01
We have examined the local magnetic order which is introduced into YBa{sub 2}Cu{sub 3}O{sub 7} by substituting low levels (1{endash}4thinsp{percent}) of Co or Fe. The order is evidenced through the appearance of an internal field on the spin of {sup 170}Yb{sup 3+} M{umlt o}ssbauer probes diluted at the Y{sup 3+} sites. Low substitution levels only marginally influence the superconducting properties, yet introduce local magnetic order over the whole sample volume. The local order concerns the Cu sublattices and fluctuates with rates that depend on the substituted ion, its concentration, and the temperature. {copyright} {ital 1997} {ital The American Physical Society}
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.
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.
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.
Ullrich, Susanne M; Ilyushchenko, Mikhail A; Tanton, Trevor W; Uskov, Grigory A
2007-08-01
This study investigated the environmental impact and level of risk associated with mercury (Hg) contamination near a derelict chlor-alkali plant in Pavlodar, Northern Kazakhstan. Several species of fish were sampled from the highly polluted Lake Balkyldak and the nearby river Irtysh, to assess the extent of Hg bioaccumulation in the aquatic food chain and potential human health risks. A small number of bovine tissue samples, water samples, soil and plant samples from a nearby village were also investigated in order to make a preliminary assessment of potential impacts on the terrestrial food chain. Mercury levels in fish caught from Lake Balkyldak ranged from 0.16 to 2.2 mg kg(-1) and the majority of fish exceeded current human health criteria for Hg. Interspecies comparisons indicated that Hg is accumulated in the order dace>carp>tench. Site-specific bioaccumulation factors (BAF) were calculated for THg, and were estimated for MeHg. Fish from the river Irtysh and floodplain oxbow lakes contained between 0.075 and 0.159 mg kg(-1) of Hg and can be regarded as uncontaminated. Soils were found to be impacted by past atmospheric emissions of Hg. Cattle grazing in the surroundings of the factory are exposed to Hg from contaminated soils, plants and surface water, but the consumption of contaminated fish from the lake appears to be the main route of exposure for humans. PMID:17433415
Ryu, Su-Yeol; Chung, Jae Woo; Kwak, Seung-Yeop
2015-09-01
In order to probe the role of side-chain interconnecting groups (-O-, -S-, and -SO2- linkages between the polystyrene (PST) main chain and fluorooctyl side chain) in the hydrophobicity of the comblike fluorinated polystyrenes, the molecular motion and structure of polymers are explored using the spin-lattice relaxation times (T1 and T1ρ) by solid-state (1)H and (19)F nuclear magnetic resonance spectroscopy. The chain-end motions of the polystyrene main chain and the fluorooctyl side chain are homogeneous, regardless of the interconnecting groups, which means that the chain-end motions of the main chain and the side chain maintain consistency, and these are irrelevant to each other. However, the local dynamic of the main chain shows the structural heterogeneity composed of the mobile and rigid regions, attributed to the rigidity of the side chain. The mobile dynamic portions of the main chain for PST-O and PST-S increase, and their rigid dynamic portions decrease as the temperature increases, whereas the ratio of structural heterogeneity for PST-SO2 is maintained despite increasing temperature. The activation energies (Ea) corresponding to the local motion of fluorooctyl side chains for PST-O and PST-S are drastically increased on the fast motion side compared to the slow motion side, suggesting the motional transformation of side chains for PST-O and PST-S from the small local motion into the large-scale movements related to a cooperative segmental motion when heated. Also, the local motion of the fluorooctyl side chain for PST-SO2 has similar Ea values on both sides, indicating that the relaxation time of PST-SO2 does not change with temperature. Therefore, PST-SO2 is structurally more stable than PST-O or PST-S, which can be attributed to the densely packed fluorooctyl side chain structure caused by the large dipole moment of the sulfone interconnecting group.
Conservation of side-chain dynamics within a protein family.
Law, Anthony B; Fuentes, Ernesto J; Lee, Andrew L
2009-05-13
The question of protein dynamics and its relevance to function is currently a topic of great interest. Proteins are particularly dynamic at the side-chain level on the time scale of picoseconds to nanoseconds. Here, we present a comparison of NMR-monitored side-chain motion between three PDZ domains of approximately 30% sequence identity and show that the side-chain dynamics display nontrivial conservation. Methyl (2)H relaxation was carried out to determine side-chain order parameters (S(2)), which were found to be more similar than naively expected from sequence, local packing, or a combination of the two. Thus, the dynamics of a rather distant homologue appears to be an excellent predictor of a protein's side-chain dynamics and, on average, better than current structure-based methods. Fast side-chain dynamics therefore display a high level of organization associated with global fold. Beyond simple conservation, the analysis herein suggests that the pattern of side-chain flexibility has significant contributions from nonlocal elements of the PDZ fold, such as correlated motions, and that the conserved dynamics may directly support function.
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.
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
Zauner, V; Ganahl, M; Evertz, H G; Nishino, T
2015-10-28
We present a modification of Matrix Product State time evolution to simulate the propagation of signal fronts on infinite one-dimensional systems. We restrict the calculation to a window moving along with a signal, which by the Lieb-Robinson bound is contained within a light cone. Signal fronts can be studied unperturbed and with high precision for much longer times than on finite systems. Entanglement inside the window is naturally small, greatly lowering computational effort. We investigate the time evolution of the transverse field Ising (TFI) model and of the S = 1/2 XXZ antiferromagnet in their symmetry broken phases after several different local quantum quenches. In both models, we observe distinct magnetisation plateaus at the signal front for very large times, resembling those previously observed for the particle density of tight binding (TB) fermions. We show that the normalised difference to the magnetisation of the ground state exhibits similar scaling behaviour as the density of TB fermions. In the XXZ model there is an additional internal structure of the signal front due to pairing, and wider plateaus with tight binding scaling exponents for the normalised excess magnetisation. We also observe parameter dependent interaction effects between individual plateaus, resulting in a slight spatial compression of the plateau widths. In the TFI model, we additionally find that for an initial Jordan-Wigner domain wall state, the complete time evolution of the normalised excess longitudinal magnetisation agrees exactly with the particle density of TB fermions. PMID:26444495
Chialva, Diego; Danielsson, Ulf H E-mail: ulf.danielsson@fysast.uu.se
2008-10-15
This paper represents an in-depth treatment of the chain inflation scenario. We fully determine the evolution of the universe in the model, the conditions necessary in order to have a successful inflationary period, and the matching with the observational results regarding the cosmological perturbations. We study in great detail, and in general, the dynamics of the background, as well as the mechanism of generation of the perturbations. We also find an explicit formula for the spectrum of adiabatic perturbations. Our results prove that chain inflation is a viable model for solving the horizon, entropy and flatness problems of standard cosmology and for generating the right amount of adiabatic cosmological perturbations. The results are radically different from those found in previous works on the subject. Finally, we argue that there is a natural way to embed chain inflation into flux compactified string theory. We discuss the details of the implementation and how to fit observations.
NASA Technical Reports Server (NTRS)
2006-01-01
6 August 2006 This Mars Global Surveyor (MGS) Mars Orbiter Camera (MOC) image shows a chain of clustered and battered craters. These were formed by secondary impact. That is, somewhere to the south (beyond the bottom of this image), a large impact crater formed. When this occurred, material ejected from the crater was thrown tens to hundreds of kilometers away. This material then impacted the martian surface, forming clusters and chains of smaller craters.
Location near: 15.8oN, 35.6oW Image width: 3 km (1.9 mi) Illumination from: upper left Season: Northern Spring
Reuterdahl, C; Sundberg, C; Rubin, K; Funa, K; Gerdin, B
1993-01-01
The expression and localization of PDGF beta receptors and PDGF-AB/BB in human healing wounds was evaluated by immunohistochemical techniques and in situ hybridization. Expression of PDGF beta receptor protein and PDGF-AB/BB were analyzed in wound margin biopsies using the PDGFR-B2 and PDGF 007 antibodies. PDGF beta receptor expression was minor in normal skin. An increased expression of PDGF beta receptor protein was prominent in vessels in the proliferating tissue zone in wounds as early as 1 d after surgery and was apparent < or = 4 wk after surgery. There was also a concordant increase in PDGF beta receptor mRNA detected by in situ hybridization. PDGF-AB/BB was present in healing wounds as well as in normal skin. In normal skin, expression of PDGF-AB/BB was confined to peripheral nerve fibers and to solitary cells of the epidermis and of the superficial dermis. In wounds, infiltrating mononuclear cells also stained for PDGF-AB/BB. To identify cell types expressing PDGF AB/BB and PDGF beta receptors, respectively, we performed double immunofluorescence stainings. PDGF beta receptors were expressed by vascular smooth muscle cells and cells in capillary walls; the receptor protein could not be detected in neurofilament containing structures, T lymphocytes, or CD68 expressing macrophages. PDGF-AB/BB colocalized with neurofilaments, it was present in Langerhans cells of the epidermis and in HLA-DR positive cells located in the epidermal/dermal junction area. Of the macrophages infiltrating the wound, 43 +/- 18% stained positively for PDGF AB/BB. Since PDGF-AB/BB and PDGF beta receptors are expressed in the healing wound, two essential prerequisites for a role of PDGF in wound healing are fulfilled. Images PMID:8486774
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.
NASA Astrophysics Data System (ADS)
Roberts, Daniel A.; Stanford, Douglas; Susskind, Leonard
2015-03-01
We study products of precursors of spatially local operators, , where W x ( t) = e - iHt W x e iHt . Using chaotic spin-chain numerics and gauge/gravity duality, we show that a single precursor fills a spatial region that grows linearly in t. In a lattice system, products of such operators can be represented using tensor networks. In gauge/gravity duality, they are related to Einstein-Rosen bridges supported by localized shock waves. We find a geometrical correspondence between these two descriptions, generalizing earlier work in the spatially homogeneous case.
Parafermionic phases with symmetry breaking and topological order
NASA Astrophysics Data System (ADS)
Alexandradinata, A.; Regnault, N.; Fang, Chen; Gilbert, Matthew J.; Bernevig, B. Andrei
2016-09-01
Parafermions are the simplest generalizations of Majorana fermions that realize topological order. We propose a less restrictive notion of topological order in one-dimensional open chains, which generalizes the seminal work by Fendley [J. Stat. Mech. (2012) P11020, 10.1088/1742-5468/2012/11/P11020]. The first essential property is that the ground states are mutually indistinguishable by local, symmetric probes, and the second is a generalized notion of zero edge modes which cyclically permute the ground states. These two properties are shown to be topologically robust, and applicable to a wider family of topologically ordered Hamiltonians than has been previously considered. As an application of these edge modes, we formulate a notion of twisted boundary conditions on a closed chain, which guarantees that the closed-chain ground state is topological, i.e., it originates from the topological manifold of the open chain. Finally, we generalize these ideas to describe symmetry-breaking phases with a parafermionic order parameter. These exotic phases are condensates of parafermion multiplets, which generalize Cooper pairing in superconductors. The stability of these condensates is investigated on both open and closed chains.
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…
NASA Astrophysics Data System (ADS)
Maslen, P. E.; Lee, M. S.; Head-Gordon, M.
2000-03-01
Two noniterative local models for evaluating the contribution of triple substitutions to the electron correlation energy (as needed in MP4 and CCSD(T)), are developed. The occupied space is spanned by a minimal basis, and the virtual space by an extended basis of atom-centered functions. The triple substitutions are truncated by an atomic criterion such that either zero or one electrons can be transferred between atoms. The covalent model asymptotically recovers 70% of the triples correlation energy for poly-ynes with a 6-31G* basis, while the singly-ionic model recovers 99%.
Influence of the sterol aliphatic side chain on membrane properties: a molecular dynamics study.
Robalo, João R; Ramalho, J P Prates; Huster, Daniel; Loura, Luís M S
2015-09-21
Following a recent experimental investigation of the effect of the length of the alkyl side chain in a series of cholesterol analogues (Angew. Chem., Int. Ed., 2013, 52, 12848-12851), we report here an atomistic molecular dynamics characterization of the behaviour of methyl-branched side chain sterols (iso series) in POPC bilayers. The studied sterols included androstenol (i-C0-sterol) and cholesterol (i-C8-sterol), as well as four other derivatives (i-C5, i-C10, i-C12 and i-C14-sterol). For each sterol, both subtle local effects and more substantial differential alterations of membrane properties along the iso series were investigated. The location and orientation of the tetracyclic ring system is almost identical in all compounds. Among all the studied sterols, cholesterol is the sterol that presents the best matching with the hydrophobic length of POPC acyl chains, whereas longer-chained sterols interdigitate into the opposing membrane leaflet. In accordance with the experimental observations, a maximal ordering effect is observed for intermediate sterol chain length (i-C5, cholesterol, i-C10). Only for these sterols a preferential interaction with the saturated sn-1 chain of POPC (compared to the unsaturated sn-2 chain) was observed, but not for either shorter or longer-chained derivatives. This work highlights the importance of the sterol alkyl chain in the modulation of membrane properties and lateral organization in biological membranes.
NASA Astrophysics Data System (ADS)
Vyaselev, O. M.; Kartsovnik, M. V.; Kushch, N. D.; Yagubskii, E. B.
2012-08-01
The magnetic properties of the conduction π-electron system of κ-(BETS)2Mn[N(CN)2]3 have been probed using 13C NMR. At ambient pressure, the metal-insulator transition observed in the resistivity measurements below T ≃ 23 K is shown to be accompanied by ordering of the π-spins in a long-range staggered structure. As the metal-insulator transition is suppressed by applying a small pressure of ˜0.5 kbar, the π-spin system maintains the properties of the metallic state down to 5 K.
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}
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
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 CeO_{2}(111). Low-energy ordered structures are formed when the vacancies are isolated (maximized intervacancy separation) and the size of the Ce^{3+} 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.
NASA Astrophysics Data System (ADS)
Sutton, Jonathan E.; Beste, Ariana; Overbury, Steven H.
2015-10-01
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. 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.
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.
Spin chains with electrons in Penning traps
Ciaramicoli, G.; Marzoli, I.; Tombesi, P.
2007-03-15
We demonstrate that spin chains are experimentally feasible using electrons confined in micro-Penning traps, supplemented with local magnetic field gradients. The resulting Heisenberg-like system is characterized by coupling strengths showing a dipolar decay. These spin chains can be used as a channel for short-distance quantum communication. Our scheme offers high accuracy in reproducing an effective spin chain with relatively large transmission rate.
Adsorption of poly(ethylene succinate) chain onto graphene nanosheets: A molecular simulation.
Kelich, Payam; Asadinezhad, Ahmad
2016-09-01
Understanding the interaction between single polymer chain and graphene nanosheets at local and global length scales is essential for it underlies the mesoscopic properties of polymer nanocomposites. A computational attempt was then performed using atomistic molecular dynamics simulation to gain physical insights into behavior of a model aliphatic polyester, poly(ethylene succinate), single chain near graphene nanosheets, where the effects of the polymer chain length, graphene functionalization, and temperature on conformational properties of the polymer were studied comparatively. Graphene functionalization was carried out through extending the parameters set of an all-atom force field. The results showed a significant conformational transition of the polymer chain from three-dimensional statistical coil, in initial state, to two-dimensional fold, in final state, during adsorption on graphene. The conformational order, overall shape, end-to-end separation statistics, and mobility of the polymer chain were found to be influenced by the graphene functionalization, temperature, and polymer chain length. Furthermore, the polymer chain dynamics mode during adsorption on graphene was observed to transit from normal diffusive to slow subdiffusive mode. The findings from this computational study could shed light on the physics of the early stages of aliphatic polyester chain organization induced by graphene.
Adsorption of poly(ethylene succinate) chain onto graphene nanosheets: A molecular simulation.
Kelich, Payam; Asadinezhad, Ahmad
2016-09-01
Understanding the interaction between single polymer chain and graphene nanosheets at local and global length scales is essential for it underlies the mesoscopic properties of polymer nanocomposites. A computational attempt was then performed using atomistic molecular dynamics simulation to gain physical insights into behavior of a model aliphatic polyester, poly(ethylene succinate), single chain near graphene nanosheets, where the effects of the polymer chain length, graphene functionalization, and temperature on conformational properties of the polymer were studied comparatively. Graphene functionalization was carried out through extending the parameters set of an all-atom force field. The results showed a significant conformational transition of the polymer chain from three-dimensional statistical coil, in initial state, to two-dimensional fold, in final state, during adsorption on graphene. The conformational order, overall shape, end-to-end separation statistics, and mobility of the polymer chain were found to be influenced by the graphene functionalization, temperature, and polymer chain length. Furthermore, the polymer chain dynamics mode during adsorption on graphene was observed to transit from normal diffusive to slow subdiffusive mode. The findings from this computational study could shed light on the physics of the early stages of aliphatic polyester chain organization induced by graphene. PMID:27560653
Lindstrom, P.; Yoon, S. E.; Isenburg, M.
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.
Boulesteix, C. ); Varnier, F. ); Llebaria, A. ); Husson, E. )
1994-01-01
High Resolution Electron Microscopy (HREM) images of PMN (PbMg[sub 1/3]Nb[sub 2/3]O[sub 3]) taken along a [l angle]110[r angle] axis of the cubic (perovskite) structure show that ordered regions of the (111) type exist which correspond to AB[prime][sub 1/2]B[double prime][sub 1/2]O[sub 3] composition. Wavy fringes in the (111) plane directions reveal some imperfect ordering. A numerical treatment of the HREM images was performed in order to determine both position and size of perfectly ordered regions. After a test experiment, this method shows that (i) ordered regions consist of clusters about 2 nm in diameter regularly spread inside the crystal, (ii) the distance between the centers of neighboring clusters is about 2.5 nm. The regular arrangement of these clusters is due to their composition which differs from the mean composition. The composition of disordered regions is close to PbMg[sub 1/4]Nb[sub 3/4]O[sub 3]. In this model some local electrical charge equilibrium could be obtained, at least partly, by oxygen and metal-atom vacancies.
NASA Astrophysics Data System (ADS)
Li, Ling
2012-02-01
Supply chain collaboration has received increasing attention from scholars and practitioners in recent years. However, our understanding of how enterprise information technology facilitates supply chain collaboration is still very limited, especially with regard to Chinese enterprise ownerships such as state-owned firms, joint-venture firms and local village-owned firms. This paper extends the theory established in enterprise information technology (IT) and supply chain collaboration literature and relates it with coordination in China-linked supply chain. Drawing upon an empirical study from 177 Chinese companies, we provide three major findings: (i) uncovered the importance of leveraging enterprise IT through supply chain collaboration; (ii) identified the relationship between enterprise ownership and enterprise technology use and supply chain collaboration in China-linked supply chain and (iii) illustrated effects of supply chain collaborative activities on operational and market performance.
Spin Chains and Electron Transfer at Stepped Silicon Surfaces.
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.
Spin Chains and Electron Transfer at Stepped Silicon Surfaces.
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
Noble metal chain adsorption on graphene sheet
NASA Astrophysics Data System (ADS)
Salehi, Hamdollah; Moaddeli, Mohammad; Amiri, Peiman
2016-05-01
Van-der-Waals dispersion force plays a crucial role in physisorption mechanisms. Using density functional theory, the adsorption of noble metal (Cu, Ag, and Au) chains on graphene sheet was studied within two possible adsorption geometries, the zig-zag and the preferred armchair one. In order to take the portion of non-local correlations into account, we applied both semi-empirical and ab-initio van-der-Waals functionals in our calculations. The interaction leads to a charge transfer at the physisorption interface and makes graphene p-doped. Not only does the Fermi level shifts with respect to the Dirac point, but also a small band gap opening is predicted. Work function calculations confirm the presence of physisorption mechanism at the interface.
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
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₋_{x}Tb_{x}VO₃ (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 Dy_{0.8}Tb_{0.20}VO_{3} 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₋_{x}Tb_{x}VO₃.
Coupled spin-charge order in frustrated itinerant triangular magnets
NASA Astrophysics Data System (ADS)
Reja, Sahinur; Ray, Rajyavardhan; van den Brink, Jeroen; Kumar, Sanjeev
2015-04-01
We uncover four spin-charge ordered ground states in the strong coupling limit of the Kondo lattice model on triangular geometry. The results are obtained using Monte Carlo simulations, with a classical treatment of localized moments. Two of the states at one-third electronic filling (n =1 /3 ) consist of decorated ferromagnetic chains coupled antiferromagnetically with the neighboring chains. The third magnetic ground state is noncollinear, consisting of antiferromagnetic chains separated by a pair of canted ferromagnetic chains. An even more unusual magnetic ground state, a variant of the 120∘ Yafet-Kittel phase, is discovered at n =2 /3 . These magnetic orders are stabilized by opening a gap in the electronic spectrum: a "band effect." All the phases support modulations in the electronic charge density due to the presence of magnetically inequivalent sites. In particular, the charge ordering pattern found at n =2 /3 is observed in various triangular lattice systems, such as 2 H -AgNiO2, 3 R -AgNiO2, and NaxCoO2 .
Finding gold in the supply chain.
Caudle, Allen
2009-12-01
To optimize supply chain performance and achieve savings that enhance the bottom line, hospitals should: Generate purchase orders for every item purchased. Ensure the organization is protected from undue vendor influence. Keep track of where supply chain dollars are going. Review contracts regularly to ensure competitiveness. Have a contract for each product category. Buy only what the organization is sure to use. Get rid of excess inventory. Develop a strategic plan for continued supply chain savings. PMID:20027875
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.
Seidler, Tomasz; Stadnicka, Katarzyna; Champagne, Benoît
2014-05-13
The linear [χ((1))] and second-order nonlinear [χ((2))] optical susceptibilities of the 2-methyl-4-nitroaniline (MNA) crystal are calculated within the local field theory, which consists of first computing the molecular properties, accounting for the dressing effects of the surroundings, and then taking into account the local field effects. Several aspects of these calculations are tackled with the aim of monitoring the convergence of the χ((1)) and χ((2)) predictions with respect to experiment by accounting for the effects of (i) the dressing field within successive approximations, of (ii) the first-order ZPVA corrections, and of (iii) the geometry. With respect to the reference CCSD-based results, besides double hybrid functionals, the most reliable exchange-correlation functionals are LC-BLYP for the static χ((1)) and CAM-B3LYP (and M05-2X, to a lesser extent) for the dynamic χ((1)) but they strongly underestimate χ((2)). Double hybrids perform better for χ((2)) but not necessarily for χ((1)), and, moreover, their performances are much similar to MP2, which is known to slightly overestimate β, with respect to high-level coupled-clusters calculations and, therefore, χ((2)). Other XC functionals with less HF exchange perform poorly with overestimations/underestimations of χ((1))/χ((2)), whereas the HF method leads to underestimations of both. The first-order ZPVA corrections, estimated at the B3LYP level, are usually small but not negligible. Indeed, after ZPVA corrections, the molecular polarizabilities and first hyperpolarizabilities increase by 2% and 5%, respectively, whereas their impact is magnified on the macroscopic responses with enhancements of χ((1)) by up to 5% and of χ((2)) by as much as 10%-12% at λ = 1064 nm. The geometry plays also a key role in view of predicting accurate susceptibilities, particularly for push-pull π-conjugated compounds such as MNA. So, the geometry optimized using periodic boundary conditions is characterized
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…
Semiflexible chains in confined spaces
NASA Astrophysics Data System (ADS)
Morrison, Greg; Thirumalai, D.
2009-01-01
We develop an analytical method for studying the properties of a noninteracting wormlike chain (WLC) in confined geometries. The mean-field-like theory replaces the rigid constraints of confinement with average constraints, thus allowing us to develop a tractable method for treating a WLC wrapped on the surface of a sphere, and fully encapsulated within it. The efficacy of the theory is established by reproducing the exact correlation functions for a WLC confined to the surface of a sphere. In addition, the coefficients in the free energy are exactly calculated. We also describe the behavior of a surface-confined chain under external tension that is relevant for single molecule experiments on histone-DNA complexes. The force-extension curves display spatial oscillations, and the extension of the chain, whose maximum value is bounded by the sphere diameter, scales as f-1 at large forces, in contrast to the unconfined chain that approaches the contour length as f-1/2 . A WLC encapsulated in a sphere, that is relevant for the study of the viral encapsulation of DNA, can also be treated using the mean-field approach. The predictions of the theory for various correlation functions are in excellent agreement with Langevin simulations. We find that strongly confined chains are highly structured by examining the correlations using a local winding axis. The predicted pressure of the system is in excellent agreement with simulations but, as is known, is significantly lower than the pressures seen for DNA packaged in viral capsids.
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.
Asymmetric magnon excitation by spontaneous toroidal ordering
Hayami, Satoru; Kusunose, Hiroaki; Motome, Yukitoshi
2016-04-12
The effects of spontaneous toroidal ordering on magnetic excitation are theoretically investigated for a localized spin model that includes a staggered Dzyaloshinsky–Moriya interaction and anisotropic exchange interactions, which arise from the antisymmetric spin–orbit coupling and the multiorbital correlation effect. We show that the model exhibits a Néel-type antiferromagnetic order, which simultaneously accompanies a ferroic toroidal order. We find that the occurrence of toroidal order modulates the magnon dispersion in an asymmetric way with respect to the wave number: a toroidal dipole order on the zigzag chain leads to a band-bottom shift, while a toroidal octupole order on the honeycomb latticemore » gives rise to a valley splitting. These asymmetric magnon excitations could be a source of unusual magnetic responses, such as nonreciprocal magnon transport. A variety of modulations are discussed while changing the lattice and magnetic symmetries. Furthermore, the implications regarding candidate materials for asymmetric magnon excitations are presented.« less
Sign structure and ground-state properties for a spin-S t-J chain
NASA Astrophysics Data System (ADS)
Wang, Qing-Rui; Ye, Peng
2014-07-01
The antiferromagnetic Heisenberg spin chain of odd spin S is in the Haldane phase with several defining physical properties, such as thermodynamical ground-state degeneracy, symmetry-protected edge states, and nonzero string order parameter. If nonzero hole concentration δ and hole hopping energy t are considered, the spin chain is replaced by a spin-S t-J chain. The motivation of this paper is to generalize the discussions of the Haldane phase to the doped spin chain. The first result of this paper is that, for the model considered here, the Z2 sign structure in the usual Ising basis can be totally removed by two consecutive unitary transformations consisting of a spatially local one and a nonlocal one. Direct from the sign structure, the second result of this paper is that the Marshall theorem and the Lieb-Mattis theorem for pure spin systems are generalized to the t-J chain for arbitrary S and δ. A corollary of the theorem provides us with the ground-state degeneracy in the thermodynamic limit. The third result of this paper is about the phase diagram. We show that the defining properties of the Haldane phase survive in the small t /J limit. The large t /J phase supports a gapped spin sector with similar properties (ground-state degeneracy, edge state, and string order parameter) of the Haldane chain, although the charge sector is gapless.
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.
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.
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.
Chain packing in polycarbonate glasses
NASA Astrophysics Data System (ADS)
Stueber, Dirk; Yu, Tsyr-Yan; Hess, Berk; Kremer, Kurt; O'Connor, Robert D.; Schaefer, Jacob
2010-03-01
Chain packing in homogeneous blends of carbonate C13-labeled bisphenol A polycarbonate with either (i) CF3-labeled bisphenol A polycarbonate or (ii) ring-F-labeled bisphenol A polycarbonate has been characterized using C13{F19} rotational-echo double-resonance (REDOR) nuclear magnetic resonance. In both blends, the C13 observed spin was at high concentration, and the F19 dephasing or probe spin was at low concentration. In this situation, an analysis in terms of a distribution of isolated heteronuclear pairs of spins is valid. Nearest-neighbor separation of C13 and F19 labels was determined by accurately mapping the initial dipolar evolution using a shifted-pulse version of REDOR. Based on the results of this experiment, the average distance from a ring-fluorine to the nearest C13O is more than 1.2 Å greater than the corresponding CF3C13O distance. Next-nearest and more-distant-neighbor separations of labels were measured in a 416-rotor-cycle constant-time version of REDOR for both blends. Statistically significant local order was established for the nearest-neighbor labels in the methyl-labeled blend. These interchain packing results are in qualitative agreement with predictions based on coarse-grained simulations of a specially adapted model for bisphenol A polycarbonate. The model itself has been previously used to determine static and dynamic properties of polycarbonate with results in good agreement with those from rheological and neutron scattering experiments.
Croft,M.; Kiryukhin, V.; Horibe, Y.; Cheong, S.
2007-01-01
Recent state-of-the-art crystallographic investigations of transition metal spinel compounds have revealed that the d-orbital charge carriers undergo ordering transitions with the formation of local 'molecular bonding' units such as dimers in MgTi{sub 2}O{sub 4}, octomers in CuIr{sub 2}S{sub 4}, and heptamers in AlV{sub 2}O{sub 4}. Herein, we provide a unifying scheme involving one-dimensional (1D) orbital wave (OW) ordering applicable to all of these spinels. The relative phase of the orbitals in the chains is shown to be crucial to the formation of different local units, and thus both the amplitude and phase of the OW play important roles. Examination of Horibe et al's (2006 Phys. Rev. Lett. 96 086406) structure for AlV{sub 2}O{sub 4} serves as the vehicle for developing the general behaviour for such orbital wave ordering. Ordered AlV{sub 2}O{sub 4} will be seen to organize into three equivalent chains in 2D Kagome planes coupled so as to form units of three dimer bonds. Three additional equivalent chains manifest a more complex tetramerization with three different charge states and two different bonding schemes. The OW ordering scheme developed is extended to other spinel and related compounds with local triangular transition metal coordination and partial filling of the t{sub 2g}-d orbitals.
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.
Partially ordered sets in complex networks
NASA Astrophysics Data System (ADS)
Xuan, Qi; Du, Fang; Wu, Tie-Jun
2010-05-01
In this paper, a partial-order relation is defined among vertices of a network to describe which vertex is more important than another on its contribution to the connectivity of the network. A maximum linearly ordered subset of vertices is defined as a chain and the chains sharing the same end-vertex are grouped as a family. Through combining the same vertices appearing in different chains, a directed chain graph is obtained. Based on these definitions, a series of new network measurements, such as chain length distribution, family diversity distribution, as well as the centrality of families, are proposed. By studying the partially ordered sets in three kinds of real-world networks, many interesting results are revealed. For instance, the similar approximately power-law chain length distribution may be attributed to a chain-based positive feedback mechanism, i.e. new vertices prefer to participate in longer chains, which can be inferred by combining the notable preferential attachment rule with a well-ordered recommendation manner. Moreover, the relatively large average incoming degree of the chain graphs may indicate an efficient substitution mechanism in these networks. Most of the partially ordered set-based properties cannot be explained by the current well-known scale-free network models; therefore, we are required to propose more appropriate network models in the future.
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.
Electronic and magnetic properties of spiral spin-density-wave states in transition-metal chains
NASA Astrophysics Data System (ADS)
Tanveer, M.; Ruiz-Díaz, P.; Pastor, G. M.
2016-09-01
The electronic and magnetic properties of one-dimensional (1D) 3 d transition-metal nanowires are investigated in the framework of density functional theory. The relative stability of collinear and noncollinear (NC) ground-state magnetic orders in V, Mn, and Fe monoatomic chains is quantified by computing the frozen-magnon dispersion relation Δ E (q ⃗) as a function of the spin-density-wave vector q ⃗. The dependence on the local environment of the atoms is analyzed by varying systematically the lattice parameter a of the chains. Electron correlation effects are explored by comparing local spin-density and generalized-gradient approximations to the exchange and correlation functional. Results are given for Δ E (q ⃗) , the local magnetic moments μ⃗i at atom i , the magnetization-vector density m ⃗(r ⃗) , and the local electronic density of states ρi σ(ɛ ) . The frozen-magnon dispersion relations are analyzed from a local perspective. Effective exchange interactions Ji j between the local magnetic moments μ⃗i and μ⃗j are derived by fitting the ab initio Δ E (q ⃗) to a classical 1D Heisenberg model. The dominant competing interactions Ji j at the origin of the NC magnetic order are identified. The interplay between the various Ji j is revealed as a function of a in the framework of the corresponding magnetic phase diagrams.
Tuning the thermal conductivity of solar cell polymers through side chain engineering.
Guo, Zhi; Lee, Doyun; Liu, Yi; Sun, Fangyuan; Sliwinski, Anna; Gao, Haifeng; Burns, Peter C; Huang, Libai; Luo, Tengfei
2014-05-01
Thermal transport is critical to the performance and reliability of polymer-based energy devices, ranging from solar cells to thermoelectrics. This work shows that the thermal conductivity of a low band gap conjugated polymer, poly(4,8-bis-alkyloxybenzo[1,2-b:4,5-b']dithiophene-2,6-diyl-alt-(alkylthieno[3,4-b]thiophene-2-carboxylate)-2,6-diyl) (PBDTTT), for photovoltaic applications can be actively tuned through side chain engineering. Compared to the original polymer modified with short branched side chains, the engineered polymer using all linear and long side chains shows a 160% increase in thermal conductivity. The thermal conductivity of the polymer exhibits a good correlation with the side chain lengths as well as the crystallinity of the polymer characterized using small-angle X-ray scattering (SAXS) experiments. Molecular dynamics simulations and atomic force microscopy are used to further probe the molecular level local order of different polymers. It is found that the linear side chain modified polymer can facilitate the formation of more ordered structures, as compared to the branched side chain modified ones. The effective medium theory modelling also reveals that the long linear side chain enables a larger heat carrier propagation length and the crystalline phase in the bulk polymer increases the overall thermal conductivity. It is concluded that both the length of the side chains and the induced polymer crystallization are important for thermal transport. These results offer important guidance for actively tuning the thermal conductivity of conjugated polymers through molecular level design.
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.
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.
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.
NASA Astrophysics Data System (ADS)
Yoshizaki, Takenao; Yamakawa, Hiromi
1993-03-01
The expansion factor αμ for the mean-square electric dipole moment is studied on the basis of the helical wormlike chain with the excluded-volume effect incorporated in the Yamakawa-Stockmayer-Shimada scheme. A general expression is formulated for the first-order perturbation coefficient Kμ(L) for the chain of total contour length L. The asymptotic solution for Kμ(L) in the limit of L→∞ is evaluated analytically in the Daniels approximation by an application of the operational method. In contradiction to the common notion, it is found that, in the case of κ0τ0≠0 with κ0 and τ0 being the constant curvature and torsion, respectively, of the characteristic helix, Kμ(∞) does not vanish even for the chain having a local electric dipole moment vector perpendicular to the chain contour, indicating that αμ diverges with increasing molecular weight.
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…
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
THz Local Oscillator Technology
NASA Technical Reports Server (NTRS)
Mehdi, Imran
2004-01-01
The last decade has seen a number of technological advancements that have now made it possible to implement fully solid state local oscillator chains up to 2 THz. These chains are composed of cascaded planar multiplier stages that are pumped with W-band high power sources. The high power W-band sources are achieved by power combining MMIC amplifiers and can provide in access of 150 mW with about 10% bandwidth. Planar diode technology has also enabled novel circuit topologies that can take advantage of the high input power and demonstrate significant efficiencies well into the THz range. Cascaded chains to 1.9 THz have now been demonstrated with enough output power to successfully pump hot-electron bolometer mixers in this frequency range. An overview of the current State-of-the-Art of the local oscillator technology will be presented along with highlighting future trends and challenges.
Improving the cold chain for vaccines.
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
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.
Finite order variational bicomplexes
NASA Astrophysics Data System (ADS)
Vitolo, Raffaele
1999-01-01
The theory of variational bicomplexes was established at the end of the seventies by several authors [2, 17, 23, 26, 29-32]. The idea is that the operations which take a Lagrangian into its Euler-Lagrange morphism [9, 10, 12, 24] and an Euler-Lagrange morphism into its Helmholtz' conditions of local variationality [1-3, 7, 11, 13, 18, 27] are morphisms of a (long) exact sheaf sequence. This viewpoint overcomes several problems of Lagrangian formulations in mechanics and field theories [21, 28]. To avoid technical difficulties variational bicomplexes were formulated over the space of infinite jets of a fibred manifold. But in this formalism the information relative to the order of the jet where objects are defined is lost.We refer to the recent formulation of variational bicomplexes on finite order jet spaces [13]. Here, a finite order variational sequence is obtained by quotienting the de Rham sequence on a finite order jet space with an intrinsically defined sub-sequence, whose choice is inspired by the calculus of variations. It is important to find an isomorphism of the quotient sequence with a sequence of sheaves of ‘concrete’ sections of some vector bundle. This task has already been faced locally [22, 25] and intrinsically [33] in the case of one independent variable.In this paper, we give an intrinsic isomorphism of the variational sequence (in the general case of n independent variables) with a sequence which is made by sheaves of forms on a jet space of minimal order. This yields new natural solutions to problems like the minimal order Lagrangian corresponding to a locally variational Euler-Lagrange morphism and the search of variationally trivial Lagrangians. Moreover, we give a new intrinsic formulation of Helmholtz' local variationality conditions, proving the existence of a new intrinsic geometric object which, for an Euler-Lagrange morphism, plays a role analogous to that of the momentum of a Lagrangian.
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.
Tests for intact and collapsed magnetofossil chains
NASA Astrophysics Data System (ADS)
Egli, R.
2012-04-01
In recent years, new techniques for the detection of magnetofossils have been proposed, based on their unique first-order reversal curves (FORC) and ferromagnetic resonance (FMR) signatures. These signatures are related to the non-interacting (FORC) and strongly uniaxial anisotropy (FMR) of isolated chains of magnetic particles. However, little is known about the fate of these signatures in sediments where magnetosome chains collapsed during early diagenetic processes. Due to the impossibility of observing the particle arrangement in-situ, the structure of collapsed chains can only be inferred from TEM images of magnetic extracts and from first-principles consideration on the mechanical stability of magnetosome chains once the biological material around them is dissolved. The magnetic properties of double chains, produced by some strains of cocci, are also not known. According to these considerations, four main magnetofossil structures were taken into consideration: (1) isolated, linear chains, (2) double, half-staggered chains, where the gaps of one chain face the magnetosomes in the other chain, (3) double chains with side-to-side magnetosomes, which might result from a "jackknife" type of collapse of a single, long chain, and (4) zig-zag collapsed chains of elongated crystals, where the magnetosome long axes are perpendicular to the chain axis. The collapsed structures might be relevant in sediments where magnetofossils carry a significant part of the remanent magnetization, because chain collapse tends to cancel the original natural remanent magnetization. Detailed models for the hysteretic and anhysteretic properties of structures (1-4) have been calculated by taking realistic distributions of magnetosome size, elongation, and spacing into account, as inferred from a number of published TEM observations. Model calculations took a total of >2 years continuous running time on two computers in an effort to obtain realistic results, which are shown here for the
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.
Nuclear spin relaxation in ordered bimetallic chain compounds
NASA Astrophysics Data System (ADS)
Yamamoto, Shoji
2000-01-01
A theoretical interpretation is given to recent proton spin relaxation-time ( T1) measurements on NiCu(C 7H 6N 2O 6)(H 2O) 3·2H 2O, which is an ideal one-dimensional ferrimagnetic Heisenberg model system of alternating spins 1 and {1}/{2}. The relaxation rate T1-1 is formulated in terms of the spin-wave theory and is evaluated by the use of a quantum Monte Carlo method. Calculations of the temperature and applied-field ( H) dependences of T1-1 are in total agreement with the experimental findings. T1 behaves as T1-1∝ H-1/2, which turns out an indirect observation of the quadratic dispersion relations dominating the low-energy physics of quantum ferrimagnets.
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
Formation of self-assembled Ga-rich droplet chains on GaAs (100) patterned by focused ion beam
NASA Astrophysics Data System (ADS)
Koukourinkova, Sabina D.; Benamara, Mourad; Ware, Morgan E.; Wang, Zhiming M.; Salamo, Gregory J.
2016-09-01
Controlled positioning and ordering of uniform self-assembled droplets on a patterned GaAs (100) substrate is demonstrated using a Ga+ focused ion beam. The arrangement of the droplets into an array of droplet chains is induced by changes in the surface morphology during irradiation as a function of sputtering time. Energy dispersive x-ray spectroscopy reveals that the droplets are Ga-rich. The patterned surface may be of interest for plasmonic studies and may find application as a template for site-specific epitaxial growth of unstrained quantum dot chains utilizing local droplet etching and droplet epitaxy techniques.
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).
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.
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)
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…
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.
Supersolitons: Solitonic Excitations in Atomic Soliton Chains
Novoa, David; Michinel, Humberto; Perez-Garcia, Victor M.
2008-10-03
We show that, by tuning interactions in nonintegrable vector nonlinear Schroedinger equations modeling Bose-Einstein condensates and other relevant physical systems, it is possible to achieve a regime of elastic particlelike collisions between solitons. This would allow one to construct a Newton's cradle with solitons and supersolitons: localized collective excitations in solitary-wave chains.
Dynamical quantum phase transitions in random spin chains
NASA Astrophysics Data System (ADS)
Vosk, Ronen; Altman, Ehud
2014-03-01
Quantum systems can exhibit a great deal of universality at low temperature due to the structure of ground states and the critical points separating distinct states. On the other hand, quantum time evolution of the same systems involves all energies and it is therefore thought to be much harder, if at all possible, to have sharp transitions in the dynamics. In this paper we show that phase transitions characterized by universal singularities do occur in the time evolution of random spin chains. The sharpness of the transitions and integrity of the phases owes to many-body localization, which prevents thermalization in these systems. Using a renormalization group approach, we solve the time evolution of random Ising spin chains with generic interactions starting from initial states of arbitrary energy. As a function of the Hamiltonian parameters, the system is tuned through a dynamical transition, similar to the ground state critical point, at which the local spin correlations establish true long range temporal order. As in ground state quantum phase transitions, the dynamical transition has unique signatures in the entanglemenent properties of the system.
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.
Antiretroviral procurement and supply chain management.
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
Experimental studies of magnetism of trimer chains
NASA Astrophysics Data System (ADS)
Hase, M.; Kohno, M.; Kitazawa, H.; Tsujii, N.; Suzuki, O.; Ozawa, K.; Kido, G.; Imai, M.; Hu, X.
Trimer chains with J1- J2- J2 and J1- J1- J2 interactions exist in Cu 3(P 2O 6OH) 2 and ANi 3P 4O 14 (A=Ca, Sr, Ba, Pb), respectively, where J1 and J2 denote exchange interaction parameters in the first-shortest and second-shortest bonds, respectively. A 1/3 magnetization plateau was observed in the spin- {1}/{2} compound Cu 3(P 2O 6OH) 2. Experimental results of magnetic susceptibility and magnetization agree well with quantum Monte Carlo results for the trimer chain with the antiferromagnetic (AF) interactions whose values are J1=95 K and J2=28 K. Cu 3(P 2O 6OH) 2 is the first model compound of trimer chains with only AF interactions showing a magnetization plateau. In the spin-1 compound ANi 3P 4O 14, a magnetic phase transition occurs and a small spontaneous magnetization appears at low temperatures. Experimental results are explainable qualitatively by ferrimagnetic long-range order in chains with AF J1 and ferromagnetic J2 interactions and by imperfect cancellation of net magnetic moments of the chains. This is the first observation of ferrimagnetic long-range order whose origin is the periodicity of the exchange interactions in the chains.
Antiretroviral procurement and supply chain management.
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.
Structure of Human Ferritin L Chain
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.
Boyce, Jamie R; Shirvanyants, David; Sheiko, Sergei S; Ivanov, Dimitri A; Qin, Shuhui; Börner, Hans; Matyjaszewski, Krzysztof
2004-07-01
Individual molecules of multiarm starlike molecular brushes were visualized by atomic force microscopy. In the studied series of brushes, the number of arms varied from one for a linear chain to four, while the length of the side chains was kept approximately constant. Molecular visualization provided a unique opportunity for independent size characterization of the brush arms separately from that of the entire molecule. In agreement with the Schulz-Flory theory for chain coupling, the polydispersity of the total length was significantly lower than that of the arm length. The variation in polydispersity had an effect on molecular ordering. Lateral compression of the starlike brushes caused a transition from an extended dendritic-like conformation to a compact disklike conformation. In contrast to one-, two-, and three-arm brushes, the four-arm molecules with a lower polydispersity index of 1.04 demonstrated local hexagonal order.
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.
Pseudocarbynes: Charge-Stabilized Carbon Chains.
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
Nonlocal symmetries of Riccati and Abel chains and their similarity reductions
NASA Astrophysics Data System (ADS)
Bruzon, M. S.; Gandarias, M. L.; Senthilvelan, M.
2012-02-01
We study nonlocal symmetries and their similarity reductions of Riccati and Abel chains. Our results show that all the equations in Riccati chain share the same form of nonlocal symmetry. The similarity reduced Nth order ordinary differential equation (ODE), N = 2, 3, 4, …, in this chain yields (N - 1)th order ODE in the same chain. All the equations in the Abel chain also share the same form of nonlocal symmetry (which is different from the one that exist in Riccati chain) but the similarity reduced Nth order ODE, N = 2, 3, 4, …, in the Abel chain always ends at the (N - 1)th order ODE in the Riccati chain. We describe the method of finding general solution of all the equations that appear in these chains from the nonlocal symmetry.
Shared epitopes of avian immunoglobulin light chains.
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.
Shared epitopes of avian immunoglobulin light chains.
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
Canada, L.; Vicinay, J.; Sanz, A.; Lopez, E.
1996-12-31
The present work introduces the readers to the developments the high technology offshore chain industry has carried out in recent years, in an effort to offer products that meet the needs of petroleum exploration and production. In this manner the industry can continue to regard chain as a fundamental element in its moorings system, whether for projects with a 25 year life, or projects at depths of over 1,000 meters, or in such severe environments as those faced in the Sub-Arctic. Data are presented on Studless Chain and VGW or Variable Geometry and Weight chain. These will allow engineers designers to forget the needs for chains to be circumscribed to rigid guidelines of geometry or dimensions. Instead they can design mooring systems specific for the particular situations they face. No longer shall chain have to meet geometric standardization derived from the middle of the 19th century while meeting the requirements of the 2nd half of the 20th century.
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
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.
Immunoglobulin light chains, glycosaminoglycans and amyloid.
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.
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.
NASA Astrophysics Data System (ADS)
Tanda, Satoshi; Matsuyama, Toyoki; Oda, Migaku; Asano, Yasuhiro; Yakubo, Kousuke
2006-08-01
.]. Nanofibers of hydrogen storage alloy / I. Saita ... [et al.]. Synthesis of stable icosahedral quasicrystals in Zn-Sc based alloys and their magnetic properties / S. Kashimoto and T. Ishimasa. One-armed spiral wave excited by eam pressure in accretion disks in Be/X-Ray binaries / K. Hayasaki and A. T. Okazaki -- IV. Topological defects and excitations. Topological excitations in the ground state of charge density wave systems / P. Monceau. Soliton transport in nanoscale charge-density-wave systems / K. Inagaki, T. Toshima and S. Tanda. Topological defects in triplet superconductors UPt3, Sr[symbol]RuO[symbol], etc. / K. Maki ... [et al.]. Microscopic structure of vortices in type II superconductors / K. Machida ... [et al.]. Microscopic neutron investigation of the Abrikosov state of high-temperature superconductors / J. Mesot. Energy dissipation at nano-scale topological defects of high-Tc superconductors: microwave study / A. Maeda. Pressure induced topological phase transition in the heavy Fermion compound CeAl[symbol] / H. Miyagawa ... [et al.]. Explanation for the unusual orientation of LSCO square vortex lattice in terms of nodal superconductivity / M. Oda. Local electronic states in Bi[symbol]Sr[symbol]CaCu[symbol]O[symbol] / A. Hashimoto ... [et al.] -- V. Topology in quantum phenomena. Topological vortex formation in a Bose-Einstein condensate of alkali-metal atoms / M. Nakahara. Quantum phase transition of [symbol]He confined in nano-porous media / K. Shirahama, K. Yamamoto and Y. Shibayama. A new mean-field theory for Bose-Einstein condensates / T. Kita. Spin current in topological cristals / Y. Asano. Antiferromagnetic defects in non-magnetic hidden order of the heavy-electron system URu[symbol]Si[symbol] / H. Amitsuka, K. Tenya and M. Yokoyama. Magnetic-field dependences of thermodynamic quantities in the vortex state of Type-II superconductors / K. Watanabe, T. Kita and M. Arai. Three-magnon-mediated nuclear spin relaxation in quantum ferrimagnets of topological
Side-chain entropy and packing in proteins.
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
Hierarchical looping of zigzag nucleosome chains in metaphase chromosomes.
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
Hierarchical looping of zigzag nucleosome chains in metaphase chromosomes
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