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Sample records for configuration dependent pairing

  1. Spatiotemporal configuration dependent pairing of nerve events in dark-adapted human vision

    NASA Astrophysics Data System (ADS)

    Bouman, Maarten A.

    2002-02-01

    In the model presented here, in the dark any single quantum absorption in a rod or cone produces a subliminal excitation. Subliminal excitations from both halves of a twin unit pair in the retina for the perception of light from the stimulus. A twin unit contains either two red or two green cones. The twin units are intertwined in triples of two red units and one green unit in a hexagon called a trion. P satellite rods surround each cone, P being approximately proportional to the square of eccentricity. A successful pairing for light perception represents-through the points of time and locations of the creation of its partners in the retina-a direction event with two possible polarities and with the orientation of the elongated shape of the twin unit. The polarity of the event depends on which of the two partners arrives first at the twin's pairing facility. Simultaneous events and successive events with the same polarity in adjacent units that are aligned along one of the three orientations of the hexagonal retinal mosaic pair in the cortex for the perception of edge and of movement. Inter-twin pairing products of the three differently oriented sets of aligned twins are independent of each other and sum vectorially in the cortex. This system of three sub-retinas is called the retrinet. Two one-quantum excitations in any of a twin's receptors make the percept colored. The odd blue cone produces already a blue signal for a single one-quantum excitation. Intra-receptor pairing in a rod, a red cone and a green cone is for white, red, and green respectively. Red and green cone products of a trion cross-pair in the retina and produce a yellow signal. Red and green cone products of a hexagon of adjacent trions cross-pair in the cortex and produce a white signal. This large hexagon with a total of seven trions is called a persepton. After subliminal excitations in a twin have paired successfully, further subliminal receptor excitations in neighboring and aligned twins are

  2. Nuclear pairing within a configuration-space Monte Carlo approach

    NASA Astrophysics Data System (ADS)

    Lingle, Mark; Volya, Alexander

    2015-06-01

    Pairing correlations in nuclei play a decisive role in determining nuclear drip lines, binding energies, and many collective properties. In this work a new configuration-space Monte Carlo (CSMC) method for treating nuclear pairing correlations is developed, implemented, and demonstrated. In CSMC the Hamiltonian matrix is stochastically generated in Krylov subspace, resulting in the Monte Carlo version of Lanczos-like diagonalization. The advantages of this approach over other techniques are discussed; the absence of the fermionic sign problem, probabilistic interpretation of quantum-mechanical amplitudes, and ability to handle truly large-scale problems with defined precision and error control are noteworthy merits of CSMC. The features of our CSMC approach are shown using models and realistic examples. Special attention is given to difficult limits: situations with nonconstant pairing strengths, cases with nearly degenerate excited states, limits when pairing correlations in finite systems are weak, and problems when the relevant configuration space is large.

  3. Practical sliced configuration spaces for curved planar pairs

    SciTech Connect

    Sacks, E.

    1999-01-01

    In this article, the author presents a practical configuration-space computation algorithm for pairs of curved planar parts, based on the general algorithm developed by Bajaj and the author. The general algorithm advances the theoretical understanding of configuration-space computation, but is too slow and fragile for some applications. The new algorithm solves these problems by restricting the analysis to parts bounded by line segments and circular arcs, whereas the general algorithm handles rational parametric curves. The trade-off is worthwhile, because the restricted class handles most robotics and mechanical engineering applications. The algorithm reduces run time by a factor of 60 on nine representative engineering pairs, and by a factor of 9 on two human-knee pairs. It also handles common special pairs by specialized methods. A survey of 2,500 mechanisms shows that these methods cover 90% of pairs and yield an additional factor of 10 reduction in average run time. The theme of this article is that application requirements, as well as intrinsic theoretical interest, should drive configuration-space research.

  4. Energetics and configurations of He-He pair in vacancy of transition metals

    NASA Astrophysics Data System (ADS)

    Zhang, Pengbo; Zhao, Jijun

    2014-03-01

    We report an atomistic study of energetics and configurations of He-He pair in vacancy of bcc transition metals (V, Nb, Ta, Cr, Mo, W, and Fe) using first-principles methods. The results show He-vacancy attractions in the group VB metals are 2-3 times weaker than those in Cr, Mo, W and Fe. The <111> dumbbell configuration for He-He pair in vacancy is the most stable except for V. Calculated formation energies of He-He pair in vacancy of group VB metals (3.2-3.95 eV) are systematically lower than those of group VIB and VIIIB metals (4.25-5.67 eV), while He-He distance for V metal is greater than other metals. He-metal repulsion is stronger than He-He due to longer He-metal distance in metal vacancy. Calculated densities of states provide a reasonable explanation for most stable configuration; thus the stability of He-He pairs depends strongly on the electronic structure of the host and insignificantly on its atomic size. Moreover, the group-specific trends of He-He and self-interstitial configurations are discussed.

  5. Configurations of base-pair complexes in solutions. [nucleotide chemistry

    NASA Technical Reports Server (NTRS)

    Egan, J. T.; Nir, S.; Rein, R.; Macelroy, R.

    1978-01-01

    A theoretical search for the most stable conformations (i.e., stacked or hydrogen bonded) of the base pairs A-U and G-C in water, CCl4, and CHCl3 solutions is presented. The calculations of free energies indicate a significant role of the solvent in determining the conformations of the base-pair complexes. The application of the continuum method yields preferred conformations in good agreement with experiment. Results of the calculations with this method emphasize the importance of both the electrostatic interactions between the two bases in a complex, and the dipolar interaction of the complex with the entire medium. In calculations with the solvation shell method, the last term, i.e., dipolar interaction of the complex with the entire medium, was added. With this modification the prediction of the solvation shell model agrees both with the continuum model and with experiment, i.e., in water the stacked conformation of the bases is preferred.

  6. A configuration space Monte Carlo algorithm for solving the nuclear pairing problem

    NASA Astrophysics Data System (ADS)

    Lingle, Mark

    Nuclear pairing correlations using Quantum Monte Carlo are studied in this dissertation. We start by defining the nuclear pairing problem and discussing several historical methods developed to solve this problem, paying special attention to the applicability of such methods. A numerical example discussing pairing correlations in several calcium isotopes using the BCS and Exact Pairing solutions are presented. The ground state energies, correlation energies, and occupation numbers are compared to determine the applicability of each approach to realistic cases. Next we discuss some generalities related to the theory of Markov Chains and Quantum Monte Carlo in regards to nuclear structure. Finally we present our configuration space Monte Carlo algorithm starting from a discussion of a path integral approach by the authors. Some general features of the Pairing Hamiltonian that boost the effectiveness of a configuration space Monte Carlo approach are mentioned. The full details of our method are presented and special attention is paid to convergence and error control. We present a series of examples illustrating the effectiveness of our approach. These include situations with non-constant pairing strengths, limits when pairing correlations are weak, the computation of excited states, and problems when the relevant configuration space is large. We conclude with a chapter examining some of the effects of continuum states in 24O.

  7. Chiral resolution and absolute configuration of a pair of rare racemic spirodienone sesquineolignans from Xanthium sibiricum.

    PubMed

    Shi, Yusheng; Liu, Yunbao; Li, Yong; Li, Li; Qu, Jing; Ma, Shuanggang; Yu, Shishan

    2014-10-17

    A pair of racemic spirodienone neolignan enantiomers, (±)-sibiricumin A, were isolated from the extract of the fruits of Xanthium sibiricum. The resolution of (+)- and (-)-sibiricumin A was achieved by chiral HPLC. The absolute configurations of the racemes were assigned by X-ray and by electronic circular dichroism (ECD). This experiment is the first unambiguous determination of the absolute configuration of spirodienone neolignan. PMID:25275854

  8. Isospin Dependent Pairing Interactions and BCS-BEC crossover

    SciTech Connect

    Sagawa, H.; Margueron, J.; Hagino, K.

    2008-11-11

    We propose new types of density dependent contact pairing interaction which reproduce the pairing gaps in symmetric and neutron matters obtained by a microscopic treatment based on the realistic nucleon-nucleon interaction. The BCS-BEC crossover of neutrons pairs in symmetric and asymmetric nuclear matters is studied by using these contact interactions. It is shown that the bare and screened pairing interactions lead to different features of the BCS-BEC crossover in symmetric nuclear matter. We perform Hartree-Fock-Bogoliubov (HFB) calculations for semi-magic Calcium, Nickel, Tin and Lead isotopes and N = 20, 28, 50 and 82 isotones using these density-dependent pairing interactions. Our calculations well account for the experimental data for the neutron number dependence of binding energy, two neutrons separation energy, and odd-even mass staggering of these isotopes. Especially the interaction IS+IV Bare without the medium polarization effect gives satisfactory results for all the isotopes.

  9. Spatial dependence of pairing in deformed nuclei

    SciTech Connect

    Balbutsev, E. B.; Malov, L. A.; Schuck, P.

    2011-11-15

    The solution of time-dependent Hartree-Fock-Bogoliubov equations by the Wignerfunction-moments method leads to the appearance of refined low-lying modes whose description requires the accurate knowledge of the anomalous density matrix. It is shown that calculations with Woods-Saxon potential satisfy this requirement, producing an anomalous density matrix of the same quality as more complicated calculations with realistic forces.

  10. Exotic Paired States with Anisotropic Spin-Dependent Fermi Surfaces

    SciTech Connect

    Feiguin, Adrian E.; Fisher, Matthew P. A.

    2009-07-10

    We propose a model for realizing exotic paired states in cold Fermi gases by using a spin-dependent optical lattice to engineer mismatched Fermi surfaces for each hyperfine species. The BCS phase diagram shows a stable paired superfluid state with coexisting pockets of momentum space with gapless unpaired carriers, similar to the Sarma state in polarized mixtures, but in our case the system is unpolarized. We propose the possible existence of an exotic 'Cooper-pair Bose-metal' phase, which has a gap for single fermion excitations but gapless and uncondensed 'Cooper-pair' excitations residing on a 'Bose surface' in momentum space.

  11. Configuration-constrained cranking Hartree-Fock pairing calculations for sidebands of nuclei

    NASA Astrophysics Data System (ADS)

    Liang, W. Y.; Jiao, C. F.; Wu, Q.; Fu, X. M.; Xu, F. R.

    2015-12-01

    Background: Nuclear collective rotations have been successfully described by the cranking Hartree-Fock-Bogoliubov (HFB) model. However, for rotational sidebands which are built on intrinsic excited configurations, it may not be easy to find converged cranking HFB solutions. The nonconservation of the particle number in the BCS pairing is another shortcoming. To improve the pairing treatment, a particle-number-conserving (PNC) pairing method was suggested. But the existing PNC calculations were performed within a phenomenological one-body potential (e.g., Nilsson or Woods-Saxon) in which one has to deal the double-counting problem. Purpose: The present work aims at an improved description of nuclear rotations, particularly for the rotations of excited configurations, i.e., sidebands. Methods: We developed a configuration-constrained cranking Skyrme Hartree-Fock (SHF) calculation with the pairing correlation treated by the PNC method. The PNC pairing takes the philosophy of the shell model which diagonalizes the Hamiltonian in a truncated model space. The cranked deformed SHF basis provides a small but efficient model space for the PNC diagonalization. Results: We have applied the present method to the calculations of collective rotations of hafnium isotopes for both ground-state bands and sidebands, reproducing well experimental observations. The first up-bendings observed in the yrast bands of the hafnium isotopes are reproduced, and the second up-bendings are predicted. Calculations for rotational bands built on broken-pair excited configurations agree well with experimental data. The band-mixing between two Kπ=6+ bands observed in 176Hf and the K purity of the 178Hf rotational state built on the famous 31 yr Kπ=16+ isomer are discussed. Conclusions: The developed configuration-constrained cranking calculation has been proved to be a powerful tool to describe both the yrast bands and sidebands of deformed nuclei. The analyses of rotational moments of inertia

  12. Transition State in DNA Polymerase β Catalysis: Rate-Limiting Chemistry Altered by Base-Pair Configuration

    PubMed Central

    2015-01-01

    Kinetics studies of dNTP analogues having pyrophosphate-mimicking β,γ-pCXYp leaving groups with variable X and Y substitution reveal striking differences in the chemical transition-state energy for DNA polymerase β that depend on all aspects of base-pairing configurations, including whether the incoming dNTP is a purine or pyrimidine and if base-pairings are right (T•A and G•C) or wrong (T•G and G•T). Brønsted plots of the catalytic rate constant (log(kpol)) versus pKa4 for the leaving group exhibit linear free energy relationships (LFERs) with negative slopes ranging from −0.6 to −2.0, consistent with chemical rate-determining transition-states in which the active-site adjusts to charge-stabilization demand during chemistry depending on base-pair configuration. The Brønsted slopes as well as the intercepts differ dramatically and provide the first direct evidence that dNTP base recognition by the enzyme–primer–template complex triggers a conformational change in the catalytic region of the active-site that significantly modifies the rate-determining chemical step. PMID:24580380

  13. Scale-dependent CMB asymmetry from primordial configuration

    SciTech Connect

    Kohri, Kazunori; Lin, Chia-Min; Matsuda, Tomohiro E-mail: lin@chuo-u.ac.jp

    2014-08-01

    We demonstrate that a topological defect can explain the hemispherical power asymmetry of the CMB. The first point is that a defect configuration, which already exists prior to inflation, can source asymmetry of the CMB. The second point is that modulation mechanisms, such as the curvaton and other modulation mechanisms, can explain scale-dependence of the asymmetry. Using a simple analysis of the δ N formalism, we show models in which scale-dependent hemispherical power asymmetry is explained by primordial configuration of a defect.

  14. Configuration-dependent electronic and magnetic properties of graphene monolayers and nanoribbons functionalized with aryl groups

    SciTech Connect

    Tian, Xiaoqing Gu, Juan; Xu, Jian-bin

    2014-01-28

    Graphene monolayers functionalized with aryl groups exhibit configuration-dependent electronic and magnetic properties. The aryl groups were adsorbed in pairs of neighboring atoms in the same sublattice A (different sublattices) of graphene monolayers, denoted as the M{sub 2}{sup AA} (M{sub 2}{sup AB}) configuration. The M{sub 2}{sup AA} configuration behaved as a ferromagnetic semiconductor. The band gaps for the majority and minority bands were 1.1 eV and 1.2 eV, respectively. The M{sub 2}{sup AB} configuration behaved as a nonmagnetic semiconductor with a band gap of 0.8 eV. Each aryl group could induce 1 Bohr magneton (μ{sub B}) into the molecule-graphene system. Armchair graphene nanoribbons (GNRs) exhibited the same configuration-dependent magnetic properties as the graphene monolayers. The net spin of the functionalized zigzag GNRs was mainly localized on the edges demonstrating an adsorption site-dependent magnetism. For the zigzag GNRs, both the M{sub 2}{sup AA} and M{sub 2}{sup AB} configurations possibly had a magnetic moment. Each aryl group could induce 1.5–3.5 μ{sub B} into the molecule-graphene system. There was a metal-to-insulator transition after adsorption of the aryl groups for the zigzag GNRs.

  15. String pair production in a time-dependent gravitational field

    SciTech Connect

    Tolley, Andrew J.; Wesley, Daniel H.

    2005-12-15

    We study the pair creation of point particles and strings in a time-dependent, weak gravitational field. We find that, for massive string states, there are surprising and significant differences between the string and point-particle results. Central to our approach is the fact that a weakly curved spacetime can be represented by a coherent state of gravitons, and therefore we employ standard techniques in string perturbation theory. String and point-particle pairs are created through tree-level interactions between the background gravitons. In particular, we focus on the production of excited string states and perform explicit calculations of the production of a set of string states of arbitrary excitation level. The differences between the string and point-particle results may contain important lessons for the pair production of strings in the strong gravitational fields of interest in cosmology and black hole physics.

  16. The multi-configurational time-dependent Hartree approach revisited

    SciTech Connect

    Manthe, Uwe

    2015-06-28

    The multi-configurational time-dependent Hartree (MCTDH) approach facilitates accurate high-dimensional quantum dynamics simulations. In the approach, the wavefunction is expanded in a direct product of self-adapting time-dependent single-particle functions (SPFs). The equations of motion for the expansion coefficients and the SPFs are obtained via the Dirac-Frenkel variational principle. While this derivation yields well-defined differential equations for the motion of occupied SPFs, singularities in the working equations resulting from unoccupied SPFs have to be removed by a regularization procedure. Here, an alternative derivation of the MCTDH equations of motion is presented. It employs an analysis of the time-dependence of the single-particle density matrices up to second order. While the analysis of the first order terms yields the known equations of motion for the occupied SPFs, the analysis of the second order terms provides new equations which allow one to identify optimal choices for the unoccupied SPFs. The effect of the optimal choice of the unoccupied SPFs on the structure of the MCTDH equations of motion and their regularization is discussed. Generalized equations applicable in the multi-layer MCTDH framework are presented. Finally, the effects resulting from the initial choice of the unoccupied SPFs are illustrated by a simple numerical example.

  17. The multi-configurational time-dependent Hartree approach revisited.

    PubMed

    Manthe, Uwe

    2015-06-28

    The multi-configurational time-dependent Hartree (MCTDH) approach facilitates accurate high-dimensional quantum dynamics simulations. In the approach, the wavefunction is expanded in a direct product of self-adapting time-dependent single-particle functions (SPFs). The equations of motion for the expansion coefficients and the SPFs are obtained via the Dirac-Frenkel variational principle. While this derivation yields well-defined differential equations for the motion of occupied SPFs, singularities in the working equations resulting from unoccupied SPFs have to be removed by a regularization procedure. Here, an alternative derivation of the MCTDH equations of motion is presented. It employs an analysis of the time-dependence of the single-particle density matrices up to second order. While the analysis of the first order terms yields the known equations of motion for the occupied SPFs, the analysis of the second order terms provides new equations which allow one to identify optimal choices for the unoccupied SPFs. The effect of the optimal choice of the unoccupied SPFs on the structure of the MCTDH equations of motion and their regularization is discussed. Generalized equations applicable in the multi-layer MCTDH framework are presented. Finally, the effects resulting from the initial choice of the unoccupied SPFs are illustrated by a simple numerical example. PMID:26133412

  18. Variational multiparticle-multihole configuration mixing method applied to pairing correlations in nuclei

    SciTech Connect

    Pillet, N.; Berger, J.-F.; Caurier, E.

    2008-08-15

    Applying a variational multiparticle-multihole configuration mixing method whose purpose is to include correlations beyond the mean field in a unified way without particle number and Pauli principle violations, we investigate pairing-like correlations in the ground states of {sup 116}Sn, {sup 106}Sn, and {sup 100}Sn. The same effective nucleon-nucleon interaction, namely, the D1S parametrization of the Gogny force, is used to derive both the mean field and correlation components of nuclear wave functions. Calculations are performed using an axially symmetric representation. The structure of correlated wave functions, their convergence with respect to the number of particle-hole excitations, and the influence of correlations on single-particle level spectra and occupation probabilities are analyzed and compared with results obtained with the same two-body effective interaction from BCS, Hartree-Fock-Bogoliubov, and particle number projected after variation BCS approaches. Calculations of nuclear radii and the first theoretical excited 0{sup +} states are compared with experimental data.

  19. Using full configuration interaction quantum Monte Carlo in a seniority zero space to investigate the correlation energy equivalence of pair coupled cluster doubles and doubly occupied configuration interaction

    NASA Astrophysics Data System (ADS)

    Shepherd, James J.; Henderson, Thomas M.; Scuseria, Gustavo E.

    2016-03-01

    Over the past few years, pair coupled cluster doubles (pCCD) has shown promise for the description of strong correlation. This promise is related to its apparent ability to match results from doubly occupied configuration interaction (DOCI), even though the latter method has exponential computational cost. Here, by modifying the full configuration interaction quantum Monte Carlo algorithm to sample only the seniority zero sector of Hilbert space, we show that the DOCI and pCCD energies are in agreement for a variety of 2D Hubbard models, including for systems well out of reach for conventional configuration interaction algorithms. Our calculations are aided by the sign problem being much reduced in the seniority zero space compared with the full space. We present evidence for this and then discuss the sign problem in terms of the wave function of the system which appears to have a simplified sign structure.

  20. Using full configuration interaction quantum Monte Carlo in a seniority zero space to investigate the correlation energy equivalence of pair coupled cluster doubles and doubly occupied configuration interaction.

    PubMed

    Shepherd, James J; Henderson, Thomas M; Scuseria, Gustavo E

    2016-03-01

    Over the past few years, pair coupled cluster doubles (pCCD) has shown promise for the description of strong correlation. This promise is related to its apparent ability to match results from doubly occupied configuration interaction (DOCI), even though the latter method has exponential computational cost. Here, by modifying the full configuration interaction quantum Monte Carlo algorithm to sample only the seniority zero sector of Hilbert space, we show that the DOCI and pCCD energies are in agreement for a variety of 2D Hubbard models, including for systems well out of reach for conventional configuration interaction algorithms. Our calculations are aided by the sign problem being much reduced in the seniority zero space compared with the full space. We present evidence for this and then discuss the sign problem in terms of the wave function of the system which appears to have a simplified sign structure. PMID:26957162

  1. Spatial dependence of the pairing gap in superfluid nuclei

    SciTech Connect

    Vigezzi, E.; Pastore, A.; Potel, G.; Barranco, F.

    2009-05-04

    The spatial structure of pairing correlations in {sup 120}Sn is investigated making use of both the bare nucleon-nucleon potential and the interaction induced by the exchange of collective vibrations, taking into account self-energy effects. The resulting pairing gap is strongly peaked on the nuclear surface.

  2. Configuration coordinate energy level diagrams of intervalence and metal-to-metal charge transfer states of dopant pairs in solids.

    PubMed

    Barandiarán, Zoila; Meijerink, Andries; Seijo, Luis

    2015-08-14

    Configuration coordinate diagrams, which are normally used in a qualitative manner for the energy levels of active centers in phosphors, are quantitatively obtained here for intervalence charge transfer (IVCT) states of mixed valence pairs and metal-to-metal charge transfer (MMCT) states of heteronuclear pairs, in solid hosts. The procedure relies on vibrational frequencies and excitation energies of single-ion active centers, and on differences between ion-ligand distances of the donor and the acceptor, which are attainable empirically or through ab initio calculations. The configuration coordinate diagrams of the Yb(2+)/Yb(3+) mixed-valence pair in Yb-doped YAG and the Ce(3+)/Yb(3+) heteronuclear pair in Ce,Yb-codoped YAG, are obtained and described. They are drawn from empirical data of the single-ions and their usefulness is discussed. The first diagram suggests that IVCT states of Yb(2+)/Yb(3+) pairs may play an important role in the quenching of the Yb(3+) emission and it provides the details of the quenching mechanism. The second diagram supports the interpretation recently given for the energy transfer from Ce(3+) to Yb(3+) in Ce,Yb-codoped YAG via a MMCT Ce(4+)-Yb(2+) state and it provides the details. The analyses of the two diagrams suggest the formation of Yb(2+)/Yb(3+) pairs after the Ce(3+)-to-Yb(3+) MMCT, which is responsible for the temperature quenching of the Yb(3+) emission excited via Ce(3+) (4f → 5d) absorption in Ce,Yb-codoped YAG. PMID:26159813

  3. [Structural and energetic properties of the four configurations of the A.T and G.C DNA base pairs].

    PubMed

    Brovarets', O O

    2013-01-01

    Using the methods of non-empirical quantum chemistry at the MP2/6-311++G(2df,pd)// B3LYP/6-311++G(d,p) level of theory it was established for the first time, that Hoogsteen, reverse Hoogsteen, Watson-Crick and reverse Watson-Crick configurations of the A.T and G.C DNA base pairs are isoelectronic and isomorphic structures with similar dynamic properties. Based on these results, non-ionisation mechanism of the Hoogsteen <"breathing" of the G*.C* DNA base pair, namely transformation of the tautomerised (Lowdin's) G-C base pair with Watson-Crick geometry into the Hoogsteen electroneutral G*.C* H base pair stabilized by the three O6H...N4, N3H...N7 and C8H...02 H-bonds, was postulated. It is suggested that such scenario activates only in those cases, when DNA is not located in aqueous solution, but works together with proteins and cytosine protonation at the N3 atom is precluded. PMID:24319980

  4. On the effect of time-dependent inhomogeneous magnetic fields in electron-positron pair production

    NASA Astrophysics Data System (ADS)

    Kohlfürst, Christian; Alkofer, Reinhard

    2016-05-01

    Electron-positron pair production in space- and time-dependent electromagnetic fields is investigated. Especially, the influence of a time-dependent, inhomogeneous magnetic field on the particle momenta and the total particle yield is analyzed for the first time. The role of the Lorentz invariant E2 -B2, including its sign and local values, in the pair creation process is emphasized.

  5. Chain-configuration dependent rheological properties in transient networks

    NASA Astrophysics Data System (ADS)

    Sing, Michelle; Wang, Zhen-Gang; McKinley, Gareth; Olsen, Bradley

    2014-03-01

    Complex associative networks capable of shear thinning followed by recovery on the order of seconds are of interest as injectable biomaterials. However, there is a limited understanding of the molecular mechanisms that contribute to rheological properties such as the network's yield stress and rate of self-healing. Here we present a transient network theory for associative physical gels arising from the chemical kinetic form of the Smoluchowski Equation capable of modeling the full chain end-to-end distance distribution while tracking the fraction of looped, bridged, and free chain configurations in the gel. By varying the equilibrium association rate relative to the material relaxation time, we are able to track the evolution of loop and bridge chain fraction as the system undergoes stress instabilities. We have evidence that these instabilities result from non-monotonic trends in loop and bridge chain fraction when the end group association rate is high relative to the dissociation rate. This behavior provides insight into the complex kinetic interactions responsible for certain mechanical behaviors while serving as a valuable predictive tool for gel design. Institute for Soldier Nanotechnologies, Department of Defense National Defense Science and Engineering Fellowship Program

  6. Effect of total and pair configurational entropy in determining dynamics of supercooled liquids over a range of densities

    NASA Astrophysics Data System (ADS)

    Banerjee, Atreyee; Nandi, Manoj Kumar; Sastry, Srikanth; Bhattacharyya, Sarika Maitra

    2016-07-01

    In this paper, we present a study of supercooled liquids interacting with the Lennard Jones potential and the corresponding purely repulsive (Weeks-Chandler-Andersen) potential, over a range of densities and temperatures, in order to understand the origin of their different dynamics in spite of their structures being similar. Using the configurational entropy as the thermodynamic marker via the Adam Gibbs relation, we show that the difference in the dynamics of these two systems at low temperatures can be explained from thermodynamics. At higher densities both the thermodynamical and dynamical difference between these model systems decrease, which is quantitatively demonstrated in this paper by calculating different parameters. The study also reveals the origin of the difference in pair entropy despite the similarity in the structure. Although the maximum difference in structure is obtained in the partial radial distribution function of the B type of particles, the rdf of AA pairs and AB pairs gives rise to the differences in the entropy and dynamics. This work supports the observation made in an earlier study [A. Banerjee et al., Phys. Rev. Lett. 113, 225701 (2014)] and shows that they are generic in nature, independent of density.

  7. Effect of total and pair configurational entropy in determining dynamics of supercooled liquids over a range of densities.

    PubMed

    Banerjee, Atreyee; Nandi, Manoj Kumar; Sastry, Srikanth; Bhattacharyya, Sarika Maitra

    2016-07-21

    In this paper, we present a study of supercooled liquids interacting with the Lennard Jones potential and the corresponding purely repulsive (Weeks-Chandler-Andersen) potential, over a range of densities and temperatures, in order to understand the origin of their different dynamics in spite of their structures being similar. Using the configurational entropy as the thermodynamic marker via the Adam Gibbs relation, we show that the difference in the dynamics of these two systems at low temperatures can be explained from thermodynamics. At higher densities both the thermodynamical and dynamical difference between these model systems decrease, which is quantitatively demonstrated in this paper by calculating different parameters. The study also reveals the origin of the difference in pair entropy despite the similarity in the structure. Although the maximum difference in structure is obtained in the partial radial distribution function of the B type of particles, the rdf of AA pairs and AB pairs gives rise to the differences in the entropy and dynamics. This work supports the observation made in an earlier study [A. Banerjee et al., Phys. Rev. Lett. 113, 225701 (2014)] and shows that they are generic in nature, independent of density. PMID:27448891

  8. Inversion of the Odd-Even Effect in Cold Fission from the Time-Dependent Pairing Equations

    NASA Astrophysics Data System (ADS)

    Mirea, M.

    2016-06-01

    A peculiar phenomenon was observed experimentally in cold fission: the odd partition yields are favored over the even ones for excitations energies of the fragments smaller than 4 MeV. In this contribution, a microscopic model is proposed for the explanation of this odd-even effect in cold fission. This explanation is based on a mixing configuration mechanism that is produced during the fission process. This configuration mixing mechanism is obtained dynamically by solving a the generalized system of time-dependent pairing equations, which include a pair-breaking effect. The time dependent equations of motion for the pair breaking effect were corroborated with a condition that fixes dynamically the number of particles on the two fission fragment. The single particle level scheme was calculated with the Woods-Saxon superasymmetric two center shell model, providing a continuous variation of the single particle energies and of the wave functions from one nucleus up to two separated fragments. A first rule can be extracted from this model. The even-even fission products cannot be obtained at zero excitation energies because of the existence of dynamical excitations produced in the avoided- level-crossing regions when the nuclear system deforms slowly.

  9. Generation of non-classical correlated photon pairs via a ladder-type atomic configuration: theory and experiment.

    PubMed

    Ding, Dong-Sheng; Zhou, Zhi-Yuan; Shi, Bao-Sen; Zou, Xu-Bo; Guo, Guang-Can

    2012-05-01

    We experimentally generate a non-classical correlated two-color photon pair at 780 and 1529.4 nm in a ladder-type configuration using a hot 85Rb atomic vapor with the production rate of ~10(7)/s. The non-classical correlation between these two photons is demonstrated by strong violation of Cauchy-Schwarz inequality by the factor R = 48 ± 12. Besides, we experimentally investigate the relations between the correlation and some important experimental parameters such as the single-photon detuning, the powers of pumps. We also make a theoretical analysis in detail and the theoretical predictions are in reasonable agreement with our experimental results. PMID:22565763

  10. ON THE ORBITAL EVOLUTION OF A GIANT PLANET PAIR EMBEDDED IN A GASEOUS DISK. II. A SATURN-JUPITER CONFIGURATION

    SciTech Connect

    Zhang Hui; Zhou Jilin

    2010-08-10

    We carry out a series of high-resolution (1024 x 1024) hydrodynamic simulations to investigate the orbital evolution of a Saturn-Jupiter pair embedded in a gaseous disk. This work extends the results of our previous work by exploring a different orbital configuration-Jupiter lies outside Saturn (q < 1, where q {identical_to} M{sub i} /M{sub o} is the mass ratio of the inner planet and the outer one). We focus on the effects of different initial separations (d) between the two planets and the various surface density profiles of the disk, where {sigma} {proportional_to} r {sup -}{alpha}. We also compare the results of different orbital configurations of the planet pair. Our results show that (1) when the initial separation is relatively large (d>d {sub iLr}, where d {sub iLr} is the distance between Jupiter and its first inner Lindblad resonance), the two planets undergo divergent migration. However, the inward migration of Saturn could be halted when Jupiter compresses the inner disk in which Saturn is embedded. (2) Convergent migration occurs when the initial separation is smaller (d < d {sub iLr}) and the density slope of the disk is nearly flat ({alpha} < 1/2). Saturn is then forced by Jupiter to migrate inward where the two planets are trapped into mean motion resonances (MMRs), and Saturn may get very close to the central star. (3) In the case of q < 1, the eccentricity of Saturn could be excited to a very high value (e{sub S} {approx} 0.4-0.5) by the MMRs and the system could maintain stability. These results explain the formation of MMRs in the exoplanet systems where the outer planet is more massive than the inner one. It also helps us to understand the origin of the 'hot Jupiter/Saturn' with a highly eccentric orbit.

  11. Magnetic configuration dependence of magnetoresistance in a Fe-porphyrin-like carbon nanotube spintronic device

    SciTech Connect

    Zeng, Jing; Chen, Ke-Qiu

    2014-01-20

    By using nonequilibrium Green's functions in combination with the density functional theory, we investigate the spin-dependent transport properties in a Fe-porphyrin-like carbon nanotube spintronic device. The results show that magnetoresistance ratio is strongly dependent on the magnetic configuration of the Fe-porphyrin-like carbon nanotube. Under the application of the external magnetic field, the magnetoresistance ratio of the device can be increased from about 19% to about 1020% by tuning the magnetic configuration in the device. Our results confirm that the magnetic configuration is a key factor for obtaining a high-performance spintronic device.

  12. A theoretical method to compute sequence dependent configurational properties in charged polymers and proteins

    NASA Astrophysics Data System (ADS)

    Sawle, Lucas; Ghosh, Kingshuk

    2015-08-01

    A general formalism to compute configurational properties of proteins and other heteropolymers with an arbitrary sequence of charges and non-uniform excluded volume interaction is presented. A variational approach is utilized to predict average distance between any two monomers in the chain. The presented analytical model, for the first time, explicitly incorporates the role of sequence charge distribution to determine relative sizes between two sequences that vary not only in total charge composition but also in charge decoration (even when charge composition is fixed). Furthermore, the formalism is general enough to allow variation in excluded volume interactions between two monomers. Model predictions are benchmarked against the all-atom Monte Carlo studies of Das and Pappu [Proc. Natl. Acad. Sci. U. S. A. 110, 13392 (2013)] for 30 different synthetic sequences of polyampholytes. These sequences possess an equal number of glutamic acid (E) and lysine (K) residues but differ in the patterning within the sequence. Without any fit parameter, the model captures the strong sequence dependence of the simulated values of the radius of gyration with a correlation coefficient of R2 = 0.9. The model is then applied to real proteins to compare the unfolded state dimensions of 540 orthologous pairs of thermophilic and mesophilic proteins. The excluded volume parameters are assumed similar under denatured conditions, and only electrostatic effects encoded in the sequence are accounted for. With these assumptions, thermophilic proteins are found—with high statistical significance—to have more compact disordered ensemble compared to their mesophilic counterparts. The method presented here, due to its analytical nature, is capable of making such high throughput analysis of multiple proteins and will have broad applications in proteomic studies as well as in other heteropolymeric systems.

  13. A theoretical method to compute sequence dependent configurational properties in charged polymers and proteins

    SciTech Connect

    Sawle, Lucas; Ghosh, Kingshuk

    2015-08-28

    A general formalism to compute configurational properties of proteins and other heteropolymers with an arbitrary sequence of charges and non-uniform excluded volume interaction is presented. A variational approach is utilized to predict average distance between any two monomers in the chain. The presented analytical model, for the first time, explicitly incorporates the role of sequence charge distribution to determine relative sizes between two sequences that vary not only in total charge composition but also in charge decoration (even when charge composition is fixed). Furthermore, the formalism is general enough to allow variation in excluded volume interactions between two monomers. Model predictions are benchmarked against the all-atom Monte Carlo studies of Das and Pappu [Proc. Natl. Acad. Sci. U. S. A. 110, 13392 (2013)] for 30 different synthetic sequences of polyampholytes. These sequences possess an equal number of glutamic acid (E) and lysine (K) residues but differ in the patterning within the sequence. Without any fit parameter, the model captures the strong sequence dependence of the simulated values of the radius of gyration with a correlation coefficient of R{sup 2} = 0.9. The model is then applied to real proteins to compare the unfolded state dimensions of 540 orthologous pairs of thermophilic and mesophilic proteins. The excluded volume parameters are assumed similar under denatured conditions, and only electrostatic effects encoded in the sequence are accounted for. With these assumptions, thermophilic proteins are found—with high statistical significance—to have more compact disordered ensemble compared to their mesophilic counterparts. The method presented here, due to its analytical nature, is capable of making such high throughput analysis of multiple proteins and will have broad applications in proteomic studies as well as in other heteropolymeric systems.

  14. Time-dependent behavior of active galactic nuclei with pair production

    NASA Technical Reports Server (NTRS)

    Li, H.; Dermer, C. D.

    1994-01-01

    We study the properties of coupled partial differential equations describing the time-dependent behavior of the photon and electron occupation numbers for conditions likely to be found near active galactic nuclei (AGN). The processes governing electron acceleration are modeled by a stochastic accelerator, and we include acceleration by Alfvenic and whistler turbulence. The acceleration of electrons is limited by Compton and synchrotron losses, and the number density of electrons depends on pair production and annihilation processes. We also treat particle escape from the system. We examine the steady, (possibly) oscillatory, and unstable solutions that arise for various choices of parameters. We examine instabilities related to pair production and trapping and consider the formation of pair jets.

  15. Pairing context determines condition-dependence of song rate in a monogamous passerine bird

    PubMed Central

    David, Morgan; Auclair, Yannick; Dall, Sasha R. X.; Cézilly, Frank

    2013-01-01

    Condition-dependence of male ornaments is thought to provide honest signals on which females can base their sexual choice for genetic quality. Recent studies show that condition-dependence patterns can vary within populations. Although long-term association is thought to promote honest signalling, no study has explored the influence of pairing context on the condition-dependence of male ornaments. In this study, we assessed the influence of natural variation in body condition on song rate in zebra finches (Taeniopygia guttata) in three different situations: during short and long encounters with an unfamiliar female, and within heterosexual mated pairs. We found consistent individual differences in male directed and undirected song rate. Moreover, body condition had a positive effect on song rate in paired males. However, male song rate was not influenced by body condition during short or long encounters with unfamiliar females. Song rate appears to be an unreliable signal of condition to prospective females as even poor-condition birds can cheat and sing at a high rate. By contrast, paired females can reliably use song rate to assess their mate's body condition, and possibly the genetic quality. We propose that species' characteristics, such as mating system, should be systematically taken into account to generate relevant hypotheses about the evolution of condition-dependent male ornaments. PMID:23256191

  16. Multi-configuration time-dependent density-functional theory based on range separation.

    PubMed

    Fromager, Emmanuel; Knecht, Stefan; Jensen, Hans Jørgen Aa

    2013-02-28

    Multi-configuration range-separated density-functional theory is extended to the time-dependent regime. An exact variational formulation is derived. The approximation, which consists in combining a long-range Multi-Configuration-Self-Consistent Field (MCSCF) treatment with an adiabatic short-range density-functional (DFT) description, is then considered. The resulting time-dependent multi-configuration short-range DFT (TD-MC-srDFT) model is applied to the calculation of singlet excitation energies in H2, Be, and ferrocene, considering both short-range local density (srLDA) and generalized gradient (srGGA) approximations. As expected, when modeling long-range interactions with the MCSCF model instead of the adiabatic Buijse-Baerends density-matrix functional as recently proposed by Pernal [J. Chem. Phys. 136, 184105 (2012)], the description of both the 1(1)D doubly-excited state in Be and the 1(1)Σu(+) state in the stretched H2 molecule are improved, although the latter is still significantly underestimated. Exploratory TD-MC-srDFT/GGA calculations for ferrocene yield in general excitation energies at least as good as TD-DFT using the Coulomb attenuated method based on the three-parameter Becke-Lee-Yang-Parr functional (TD-DFT/CAM-B3LYP), and superior to wave-function (TD-MCSCF, symmetry adapted cluster-configuration interaction) and TD-DFT results based on LDA, GGA, and hybrid functionals. PMID:23464134

  17. ON THE ORBITAL EVOLUTION OF A GIANT PLANET PAIR EMBEDDED IN A GASEOUS DISK. I. JUPITER-SATURN CONFIGURATION

    SciTech Connect

    Zhang Hui; Zhou Jilin

    2010-05-01

    We carry out a series of high-resolution (1024 x 1024) hydrodynamical simulations to investigate the orbital evolution of Jupiter and Saturn embedded in a gaseous protostellar disk. Our work extends the results in the classical papers of Masset and Snellgrove and Morbidelli and Crida by exploring various surface density profiles ({sigma}), where {sigma} {proportional_to} r {sup -{alpha}}. The stability of the mean motion resonances (MMRs) caused by the convergent migration of the two planets is studied as well. Our results show that (1) the gap formation process of Saturn is greatly delayed by the tidal perturbation of Jupiter. These perturbations cause inward or outward runaway migration of Saturn, depending on the density profiles on the disk. (2) The convergent migration rate increases as {alpha} increases and the type of MMRs depends on {alpha} as well. When 0 < {alpha} < 1, the convergent migration speed of Jupiter and Saturn is relatively slow, thus they are trapped into 2:1 MMR. When {alpha}>4/3, Saturn passes through the 2:1 MMR with Jupiter and is captured into the 3:2 MMR. (3) The 3:2 MMR turns out to be unstable when the eccentricity of Saturn (e{sub s} ) increases too high. The critical value above which instability will set in is e{sub s} {approx} 0.15. We also observe that the two planets are trapped into 2:1 MMR after the break of 3:2 MMR. This process may provide useful information for the formation of orbital configuration between Jupiter and Saturn in the solar system.

  18. Two methods for restricted configuration spaces within the multiconfiguration time-dependent Hartree-Fock method

    NASA Astrophysics Data System (ADS)

    Haxton, Daniel J.; McCurdy, C. William

    2015-01-01

    The multiconfiguration time-dependent Hartree-Fock (MCTDHF) method has shown promise in calculating electronic dynamics in molecules driven by strong and high-energy lasers. It must incorporate restricted configuration spaces (meaning that a particular combination of Slater determinants is used, instead of full configuration interaction) to be applied to big systems. Two different Ansätze are used to determine the essential term in the equations. The first Ansatz is the Lagrangian variational principle. The explicit, complete MCTDHF equations of motion, satisfying that principle, for arbitrary configuration spaces, are given. The property that a restricted configuration list must satisfy in order for the Lagrangian and McLachlan variational principles to give different results is identified. The second Ansatz keeps the density matrix block diagonal among equivalent orbitals, in a generalization of the method of Worth [J. Chem. Phys. 112, 8322 (2000), 10.1063/1.481438]. The methods perform well in calculating the dynamics of Be and BC2 + subject to ultrafast, ultrastrong lasers in severely truncated Hilbert spaces, although they exhibit differing degrees of numerical stability as implemented.

  19. Brain State-Dependent Closed-Loop Modulation of Paired Associative Stimulation Controlled by Sensorimotor Desynchronization

    PubMed Central

    Royter, Vladislav; Gharabaghi, Alireza

    2016-01-01

    Background: Pairing peripheral electrical stimulation (ES) and transcranial magnetic stimulation (TMS) increases corticospinal excitability when applied with a specific temporal pattern. When the two stimulation techniques are applied separately, motor imagery (MI)-related oscillatory modulation amplifies both ES-related cortical effects—sensorimotor event-related desynchronization (ERD), and TMS-induced peripheral responses—motor-evoked potentials (MEP). However, the influence of brain self-regulation on the associative pairing of these stimulation techniques is still unclear. Objective: The aim of this pilot study was to investigate the effects of MI-related ERD during associative ES and TMS on subsequent corticospinal excitability. Method: The paired application of functional electrical stimulation (FES) of the extensor digitorum communis (EDC) muscle and subsequent single-pulse TMS (110% resting motor threshold (RMT)) of the contralateral primary motor cortex (M1) was controlled by beta-band (16–22 Hz) ERD during MI of finger extension and applied within a brain-machine interface environment in six healthy subjects. Neural correlates were probed by acquiring the stimulus-response curve (SRC) of both MEP peak-to-peak amplitude and area under the curve (AUC) before and after the intervention. Result: The application of approximately 150 pairs of associative FES and TMS resulted in a significant increase of MEP amplitudes and AUC, indicating that the induced increase of corticospinal excitability was mediated by the recruitment of additional neuronal pools. MEP increases were brain state-dependent and correlated with beta-band ERD, but not with the background EDC muscle activity; this finding was independent of the FES intensity applied. Conclusion: These results could be relevant for developing closed-loop therapeutic approaches such as the application of brain state-dependent, paired associative stimulation (PAS) in the context of neurorehabilitation. PMID

  20. Effect of isospin dependence of radius on transverse flow and fragmentation in isobaric pairs

    NASA Astrophysics Data System (ADS)

    Gautam, Sakshi

    2013-11-01

    We study the role of nuclear structure effects through radius in reaction dynamics via transverse flow and multifragmentation of isobaric colliding pairs. Our study reveals that isospin-dependent radius [proposed by Royer and Rousseau [Eur. Phys. J. A10.1140/epja/i2008-10745-8 42, 541 (2009)] has significant effect towards isospin effects. The collective flow behavior and fragmentation pattern of neutron-rich system with respect to neutron-deficient system is found to get reversed with isospin-dependent radius compared to that with liquid drop radius.

  1. Single-molecule derivation of salt dependent base-pair free energies in DNA.

    PubMed

    Huguet, Josep M; Bizarro, Cristiano V; Forns, Núria; Smith, Steven B; Bustamante, Carlos; Ritort, Felix

    2010-08-31

    Accurate knowledge of the thermodynamic properties of nucleic acids is crucial to predicting their structure and stability. To date most measurements of base-pair free energies in DNA are obtained in thermal denaturation experiments, which depend on several assumptions. Here we report measurements of the DNA base-pair free energies based on a simplified system, the mechanical unzipping of single DNA molecules. By combining experimental data with a physical model and an optimization algorithm for analysis, we measure the 10 unique nearest-neighbor base-pair free energies with 0.1 kcal mol(-1) precision over two orders of magnitude of monovalent salt concentration. We find an improved set of standard energy values compared with Unified Oligonucleotide energies and a unique set of 10 base-pair-specific salt-correction values. The latter are found to be strongest for AA/TT and weakest for CC/GG. Our unique energy values and salt corrections improve predictions of DNA unzipping forces and are fully compatible with melting temperatures for oligos. The method should make it possible to obtain free energies, enthalpies, and entropies in conditions not accessible by bulk methodologies. PMID:20716688

  2. Single-molecule derivation of salt dependent base-pair free energies in DNA

    PubMed Central

    Huguet, Josep M.; Bizarro, Cristiano V.; Forns, Núria; Smith, Steven B.; Bustamante, Carlos; Ritort, Felix

    2010-01-01

    Accurate knowledge of the thermodynamic properties of nucleic acids is crucial to predicting their structure and stability. To date most measurements of base-pair free energies in DNA are obtained in thermal denaturation experiments, which depend on several assumptions. Here we report measurements of the DNA base-pair free energies based on a simplified system, the mechanical unzipping of single DNA molecules. By combining experimental data with a physical model and an optimization algorithm for analysis, we measure the 10 unique nearest-neighbor base-pair free energies with 0.1 kcal mol-1 precision over two orders of magnitude of monovalent salt concentration. We find an improved set of standard energy values compared with Unified Oligonucleotide energies and a unique set of 10 base-pair-specific salt-correction values. The latter are found to be strongest for AA/TT and weakest for CC/GG. Our unique energy values and salt corrections improve predictions of DNA unzipping forces and are fully compatible with melting temperatures for oligos. The method should make it possible to obtain free energies, enthalpies, and entropies in conditions not accessible by bulk methodologies. PMID:20716688

  3. X-point position dependence of edge intrinsic toroidal rotation on the Tokamak à Configuration Variable

    SciTech Connect

    Stoltzfus-Dueck, T.; Karpushov, A. N.; Sauter, O.; Duval, B. P.; Labit, B.; Reimerdes, H.; Vijvers, W. A. J.; Camenen, Y.

    2015-05-15

    Recent theoretical work predicts intrinsic toroidal rotation in the tokamak edge to depend strongly on the normalized major radial position of the X-point. With this motivation, we conducted a series of Ohmic L-mode shots on the Tokamak à Configuration Variable, moving the X-point from the inboard to the outboard edge of the last closed flux surface in both lower and upper single null configurations. The edge toroidal rotation evolved from strongly co-current for an inboard X-point to either vanishing or counter-current for an outboard X-point, in agreement with the theoretical expectations. The whole rotation profile shifted roughly rigidly with the edge rotation, resulting in variation of the peak core rotation by more than a factor of two. Core rotation reversals had little effect on the edge rotation. Edge rotation was slightly more counter-current for unfavorable than favorable ∇B drift discharges.

  4. X-point position dependence of edge intrinsic toroidal rotation on the Tokamak à Configuration Variablea)

    NASA Astrophysics Data System (ADS)

    Stoltzfus-Dueck, T.; Karpushov, A. N.; Sauter, O.; Duval, B. P.; Labit, B.; Reimerdes, H.; Vijvers, W. A. J.; Camenen, Y.

    2015-05-01

    Recent theoretical work predicts intrinsic toroidal rotation in the tokamak edge to depend strongly on the normalized major radial position of the X-point. With this motivation, we conducted a series of Ohmic L-mode shots on the Tokamak à Configuration Variable, moving the X-point from the inboard to the outboard edge of the last closed flux surface in both lower and upper single null configurations. The edge toroidal rotation evolved from strongly co-current for an inboard X-point to either vanishing or counter-current for an outboard X-point, in agreement with the theoretical expectations. The whole rotation profile shifted roughly rigidly with the edge rotation, resulting in variation of the peak core rotation by more than a factor of two. Core rotation reversals had little effect on the edge rotation. Edge rotation was slightly more counter-current for unfavorable than favorable ∇B drift discharges.

  5. Double ferromagnetic resonance and configuration-dependent dipolar coupling in unsaturated arrays of bistable magnetic nanowires

    NASA Astrophysics Data System (ADS)

    de La Torre Medina, J.; Piraux, L.; Olais Govea, J. M.; Encinas, A.

    2010-04-01

    The ferromagnetic resonance properties in arrays of low diameter bistable nanowires have been studied. Measurements performed in the frequency swept mode show that in nonsaturated states, wires magnetized in the positive and negative direction absorb at different frequencies giving place to spectra with two absorption peaks. Moreover, the positive and negative wires obey different dispersion relations, which allow interpreting their different frequency-field dependence in terms of the uniform precession mode. Measurements along sets of first-order reversal curves allow to determine the dipolar interaction field as a function of the magnetic state. The configuration dependence of the interaction field is found to be proportional to the value of the dipolar interaction field of the saturated state. An analytical mean-field expression, which explicitly incorporates the dependence of the interaction field with the magnetic configuration, is proposed and used to obtain a general expression for both the effective field and the dispersion relation, which describes with remarkable agreement the ferromagnetic resonance measurements in saturated and nonsaturated states.

  6. Strong field ionization rates simulated with time-dependent configuration interaction and an absorbing potential

    SciTech Connect

    Krause, Pascal; Sonk, Jason A.; Schlegel, H. Bernhard

    2014-05-07

    Ionization rates of molecules have been modeled with time-dependent configuration interaction simulations using atom centered basis sets and a complex absorbing potential. The simulations agree with accurate grid-based calculations for the ionization of hydrogen atom as a function of field strength and for charge resonance enhanced ionization of H{sub 2}{sup +} as the bond is elongated. Unlike grid-based methods, the present approach can be applied to simulate electron dynamics and ionization in multi-electron polyatomic molecules. Calculations on HCl{sup +} and HCO{sup +} demonstrate that these systems also show charge resonance enhanced ionization as the bonds are stretched.

  7. Time-dependent pairing equations for seniority-one nuclear systems

    SciTech Connect

    Mirea, M.

    2008-10-15

    When the time-dependent Hartree-Fock-Bogoliubov intrinsic equations of motion are solved in the case of seniority-one nuclear systems, the unpaired nucleon remains on the same orbital. The blocking effect hinders the possibility to skip from one orbital to another. This unpleasant feature is by-passed with a new set of pairing time-dependent equations that allows the possibility that the unpaired nucleon changes its single-particle level. These equations generalize the time-dependent Hartree-Fock-Bogoliubov equations of motion by including the Landau-Zener effect. The derivation of these new equations is presented in detail. These equations are applied to the case of a superasymmetric fission process, that is, to explain the fine structure the {sup 14}C emission from {sup 233}Ra. In this context, a new version of the Woods-Saxon model extended for two-center potentials is used.

  8. Inverse Temperature Dependence of Nuclear Quantum Effects in DNA Base Pairs.

    PubMed

    Fang, Wei; Chen, Ji; Rossi, Mariana; Feng, Yexin; Li, Xin-Zheng; Michaelides, Angelos

    2016-06-01

    Despite the inherently quantum mechanical nature of hydrogen bonding, it is unclear how nuclear quantum effects (NQEs) alter the strengths of hydrogen bonds. With this in mind, we use ab initio path integral molecular dynamics to determine the absolute contribution of NQEs to the binding in DNA base pair complexes, arguably the most important hydrogen-bonded systems of all. We find that depending on the temperature, NQEs can either strengthen or weaken the binding within the hydrogen-bonded complexes. As a somewhat counterintuitive consequence, NQEs can have a smaller impact on hydrogen bond strengths at cryogenic temperatures than at room temperature. We rationalize this in terms of a competition of NQEs between low-frequency and high-frequency vibrational modes. Extending this idea, we also propose a simple model to predict the temperature dependence of NQEs on hydrogen bond strengths in general. PMID:27195654

  9. Inverse Temperature Dependence of Nuclear Quantum Effects in DNA Base Pairs

    PubMed Central

    2016-01-01

    Despite the inherently quantum mechanical nature of hydrogen bonding, it is unclear how nuclear quantum effects (NQEs) alter the strengths of hydrogen bonds. With this in mind, we use ab initio path integral molecular dynamics to determine the absolute contribution of NQEs to the binding in DNA base pair complexes, arguably the most important hydrogen-bonded systems of all. We find that depending on the temperature, NQEs can either strengthen or weaken the binding within the hydrogen-bonded complexes. As a somewhat counterintuitive consequence, NQEs can have a smaller impact on hydrogen bond strengths at cryogenic temperatures than at room temperature. We rationalize this in terms of a competition of NQEs between low-frequency and high-frequency vibrational modes. Extending this idea, we also propose a simple model to predict the temperature dependence of NQEs on hydrogen bond strengths in general. PMID:27195654

  10. Time-Dependence of VHE Gamma-Ray induced Pair Cascades in Radio Galaxies

    NASA Astrophysics Data System (ADS)

    Roustazadeh, Parisa; Boettcher, Markus; Thrush, Samantha

    2016-04-01

    Recently, several intermediate frequency peaked BL Lac objects (IBL), low frequency peaked BL Lac objects (LBL) and flat spectrum radio quasars (FSRQ) were detected as very high energy ( VHE, E > 100 ˜ GeV) γ-ray sources. These discoveries suggest that γγ absorption and pair cascades might occur in those objects, leading to excess γ-ray emission which may be observable also in off-axis viewing directions (i.e., like in radio galaxies) when deflected by moderately strong magnetic fields. Here, we investigate the time dependence of the Compton γ-ray emission from such VHE γ-ray induced pair cascades. We show that the cascade emission is variable on time scales much shorter than the light-crossing time across the characteristic extent of the external radiation field, depending on the viewing angle and γ-ray energy. Thus, we find that the cascade Compton interpretation for the Fermi γ-ray emission from radio galaxies is still consistent with the day-scale variability detected in the Fermi γ-ray emission of radio galaxies, such as NGC 1275, which we use as a specific example.

  11. Preparation of Honeycomb SnO₂ Foams and Configuration-Dependent Microwave Absorption Features.

    PubMed

    Zhao, Biao; Fan, Bingbing; Xu, Yawei; Shao, Gang; Wang, Xiaodong; Zhao, Wanyu; Zhang, Rui

    2015-12-01

    Ordered honeycomb-like SnO2 foams were successfully synthesized by means of a template method. The honeycomb SnO2 foams were analyzed by X-ray diffraction (XRD), thermogravimetric and differential scanning calorimetry (TG-DSC), laser Raman spectra, scanning electron microscopy (SEM), and Fourier transform infrared (FT-IR). It can be found that the SnO2 foam configurations were determined by the size of polystyrene templates. The electromagnetic properties of ordered SnO2 foams were also investigated by a network analyzer. The results reveal that the microwave absorption properties of SnO2 foams were dependent on their configuration. The microwave absorption capabilities of SnO2 foams were increased by increasing the size of pores in the foam configuration. Furthermore, the electromagnetic wave absorption was also correlated with the pore contents in SnO2 foams. The large and high amounts pores can bring about more interfacial polarization and corresponding relaxation. Thus, the perfect ordered honeycomb-like SnO2 foams obtained in the existence of large amounts of 322 nm polystyrene spheres showed the outstanding electromagnetic wave absorption properties. The minimal reflection loss (RL) is -37.6 dB at 17.1 GHz, and RL less than -10 dB reaches 5.6 GHz (12.4-18.0 GHz) with thin thickness of 2.0 mm. The bandwidth (<-10 dB, 90% microwave dissipation) can be monitored in the frequency regime of 4.0-18.0 GHz with absorber thickness of 2.0-5.0 mm. The results indicate that these ordered honeycomb SnO2 foams show the superiorities of wide-band, high-efficiency absorption, multiple reflection and scatting, high antioxidation, lightweight, and thin thickness. PMID:26552325

  12. Need for space: the key distance effect depends on spatial stimulus configurations.

    PubMed

    Jonas, Melanie; Eloka, Owino; Stephan, Julia; Franz, Volker H

    2014-01-01

    In numerous psychological experiments, participants classify stimuli by pressing response keys. According to Lakens, Schneider, Jostmann, and Schubert (2011), classification performance is affected by physical distance between response keys--indicating a cognitive tendency to represent categories in spatial code. However, previous evidence for a key distance effect (KDE) from a color-naming Stroop task is inconclusive as to whether: (a) key separation automatically leads to an internal spatial representation of non-spatial stimulus characteristics in participants, or if the KDE rather depends on physical spatial characteristics of the stimulus configuration; (b) the KDE attenuates the Stroop interference effect. We therefore first adopted the original Stroop task in Experiment 1, confirming that wider key distance facilitated responses, but did not modulate the Stroop effect as was previously found. In Experiments 2 and 3 we controlled potential mediator variables in the original design. When we did not display instructions about stimulus-response mappings, thereby removing the unintended spatial context from the Stroop stimuli, no KDE emerged. Presenting the instructions at a central position in Experiment 4 confirmed that key separation alone is not sufficient for a KDE, but correspondence between spatial configurations of stimuli and responses is also necessary. Evidence indicates that the KDE on Stroop performance is due to known mechanisms of stimulus-response compatibility and response discriminability. The KDE does, however, not demonstrate a general disposition to represent any stimulus in spatial code. PMID:24642888

  13. Configuration-dependent hybridization in electron spectroscopies of Ce-based compounds

    SciTech Connect

    Witkowski, N.; Bertran, F.; Malterre, D.

    1997-12-01

    In this paper, we analyze Ce 3d core-level photoemission and inverse-photoemission spectra in the framework of the single-impurity Anderson model. We show that the Gunnarsson-Sch{umlt o}nhammer model generally used to describe spectroscopic properties of Ce-based systems cannot account for the description of core-hole photoemission and inverse-photoemission spectra with the same set of parameters. By introducing 4f configuration-dependent hybridization terms, the situation is significantly improved, and a satisfactory agreement between experimental and calculated spectra is obtained. This result shows that, in contrast to what was previously claimed for highly hybridized compounds, the spectroscopic data of cerium compounds can be described in the framework of the single-impurity Anderson model. {copyright} {ital 1997} {ital The American Physical Society}

  14. Projectile energy and atomic number dependence of electron capture from pair production in relativistic heavy ion collisions

    NASA Astrophysics Data System (ADS)

    Belkacem, A.; Gould, Harvey; Feinberg, B.; Bossingham, R.; Meyerhof, W. E.

    1994-10-01

    We report the first measurement of the energy dependence of electron capture from electron-positron pair production in relativistic heavy ion collisions. For a La57+ beam incident on Au, Ag, and Cu targets at energies of 0.405, 0.956, and 1.3 GeV/u we find that the cross sections for capture from pair production and the free pair production process increase with increasing collision energy at similar rates. Combining with uranium data reported previously gives a projectile atomic number dependence for 0.956 GeV/u ions on a Au target of Z6.54+/-0.65p for capture from pair production and Z1.53+/-0.80p for the free pair production process.

  15. A Pair of Pharyngeal Gustatory Receptor Neurons Regulates Caffeine-Dependent Ingestion in Drosophila Larvae

    PubMed Central

    Choi, Jaekyun; van Giesen, Lena; Choi, Min Sung; Kang, KyeongJin; Sprecher, Simon G.; Kwon, Jae Young

    2016-01-01

    The sense of taste is an essential chemosensory modality that enables animals to identify appropriate food sources and control feeding behavior. In particular, the recognition of bitter taste prevents animals from feeding on harmful substances. Feeding is a complex behavior comprised of multiple steps, and food quality is continuously assessed. We here examined the role of pharyngeal gustatory organs in ingestion behavior. As a first step, we constructed a gustatory receptor-to-neuron map of the larval pharyngeal sense organs, and examined corresponding gustatory receptor neuron (GRN) projections in the larval brain. Out of 22 candidate bitter compounds, we found 14 bitter compounds that elicit inhibition of ingestion in a dose-dependent manner. We provide evidence that certain pharyngeal GRNs are necessary and sufficient for the ingestion response of larvae to caffeine. Additionally, we show that a specific pair of pharyngeal GRNs, DP1, responds to caffeine by calcium imaging. In this study we show that a specific pair of GRNs in the pharyngeal sense organs coordinates caffeine sensing with regulation of behavioral responses such as ingestion. Our results indicate that in Drosophila larvae, the pharyngeal GRNs have a major role in sensing food palatability to regulate ingestion behavior. The pharyngeal sense organs are prime candidates to influence ingestion due to their position in the pharynx, and they may act as first level sensors of ingested food. PMID:27486388

  16. A Pair of Pharyngeal Gustatory Receptor Neurons Regulates Caffeine-Dependent Ingestion in Drosophila Larvae.

    PubMed

    Choi, Jaekyun; van Giesen, Lena; Choi, Min Sung; Kang, KyeongJin; Sprecher, Simon G; Kwon, Jae Young

    2016-01-01

    The sense of taste is an essential chemosensory modality that enables animals to identify appropriate food sources and control feeding behavior. In particular, the recognition of bitter taste prevents animals from feeding on harmful substances. Feeding is a complex behavior comprised of multiple steps, and food quality is continuously assessed. We here examined the role of pharyngeal gustatory organs in ingestion behavior. As a first step, we constructed a gustatory receptor-to-neuron map of the larval pharyngeal sense organs, and examined corresponding gustatory receptor neuron (GRN) projections in the larval brain. Out of 22 candidate bitter compounds, we found 14 bitter compounds that elicit inhibition of ingestion in a dose-dependent manner. We provide evidence that certain pharyngeal GRNs are necessary and sufficient for the ingestion response of larvae to caffeine. Additionally, we show that a specific pair of pharyngeal GRNs, DP1, responds to caffeine by calcium imaging. In this study we show that a specific pair of GRNs in the pharyngeal sense organs coordinates caffeine sensing with regulation of behavioral responses such as ingestion. Our results indicate that in Drosophila larvae, the pharyngeal GRNs have a major role in sensing food palatability to regulate ingestion behavior. The pharyngeal sense organs are prime candidates to influence ingestion due to their position in the pharynx, and they may act as first level sensors of ingested food. PMID:27486388

  17. Heme A synthase in bacteria depends on one pair of cysteinyls for activity.

    PubMed

    Lewin, Anna; Hederstedt, Lars

    2016-02-01

    Heme A is a prosthetic group unique for cytochrome a-type respiratory oxidases in mammals, plants and many microorganisms. The poorly understood integral membrane protein heme A synthase catalyzes the synthesis of heme A from heme O. In bacteria, but not in mitochondria, this enzyme contains one or two pairs of cysteine residues that are present in predicted hydrophilic polypeptide loops on the extracytoplasmic side of the membrane. We used heme A synthase from the eubacterium Bacillus subtilis and the hyperthermophilic archeon Aeropyrum pernix to investigate the functional role of these cysteine residues. Results with B. subtilis amino acid substituted proteins indicated the pair of cysteine residues in the loop connecting transmembrane segments I and II as being essential for catalysis but not required for binding of the enzyme substrate, heme O. Experiments with isolated A. pernix and B. subtilis heme A synthase demonstrated that a disulfide bond can form between the cysteine residues in the same loop and also between loops showing close proximity of the two loops in the folded enzyme protein. Based on the findings, we propose a classification scheme for the four discrete types of heme A synthase found so far in different organisms and propose that essential cysteinyls mediate transfer of reducing equivalents required for the oxygen-dependent catalysis of heme A synthesis from heme O. PMID:26592143

  18. Orbital Dependent Nucleonic Pairing in the Lightest Known Isotopes of Tin

    SciTech Connect

    Darby, Iain; Grzywacz, R.; Batchelder, J. C.; Bingham, C. R.; Cartegni, L.; Gross, Carl J; Liddick, Sean; Nazarewicz, Witold; Padgett, Stephen; Papenbrock, T.; Rajabali, M. M.; Rotureau, J.; Rykaczewski, Krzysztof Piotr

    2010-01-01

    By studying the {sup 109}Xe {yields} {sup 105}Te {yields} {sup 101}Sn superallowed {alpha}-decay chain, we observe low-lying states in {sup 101}Sn, the one-neutron system outside doubly magic {sup 100}Sn. We find that the spins of the ground state (J=7/2) and first excited state (J=5/2) in {sup 101}Sn are reversed with respect to the traditional level ordering postulated for {sup 103}Sn and the heavier tin isotopes. Through simple arguments and state-of-the-art shell-model calculations we explain this unexpected switch in terms of a transition from the single-particle regime to the collective mode in which orbital-dependent pairing correlations dominate.

  19. Time dependent DFT investigation of the optical properties of artificial light harvesting special pairs.

    PubMed

    Agnihotri, Neha; Steer, Ronald P

    2016-06-01

    Computational modeling of selected artificial special pairs has been carried out. The structures chosen are bio-inspired molecular models of the light harvesting system II that have been previously investigated experimentally. Time-dependent density functional theory calculations have been employed to characterize the inter-macrocycle interactions resulting from two zinc porphyrins that are covalently linked with rigid linkers that vary the inter-porphyrin distance and the inter-planar angle in a C2v framework. The effects of varying the linker structure have been explored for electronic states with energies up to and including the Soret-correlated states in the dimer. An expansion of the Gouterman four orbital model for the monomers to an eight orbital model in the dimers provides a reasonable explanation of the inter-macrocycle interactions and provides insight into their experimental properties. PMID:27212274

  20. The Change of Expression Configuration Affects Identity-Dependent Expression Aftereffect but Not Identity-Independent Expression Aftereffect

    PubMed Central

    Song, Miao; Shinomori, Keizo; Qian, Qian; Yin, Jun; Zeng, Weiming

    2015-01-01

    The present study examined the influence of expression configuration on cross-identity expression aftereffect. The expression configuration refers to the spatial arrangement of facial features in a face for conveying an emotion, e.g., an open-mouth smile vs. a closed-mouth smile. In the first of two experiments, the expression aftereffect is measured using a cross-identity/cross-expression configuration factorial design. The facial identities of test faces were the same or different from the adaptor, while orthogonally, the expression configurations of those facial identities were also the same or different. The results show that the change of expression configuration impaired the expression aftereffect when the facial identities of adaptor and tests were the same; however, the impairment effect disappears when facial identities were different, indicating the identity-independent expression representation is more robust to the change of the expression configuration in comparison with the identity-dependent expression representation. In the second experiment, we used schematic line faces as adaptors and real faces as tests to minimize the similarity between the adaptor and tests, which is expected to exclude the contribution from the identity-dependent expression representation to expression aftereffect. The second experiment yields a similar result as the identity-independent expression aftereffect observed in Experiment 1. The findings indicate the different neural sensitivities to expression configuration for identity-dependent and identity-independent expression systems. PMID:26733922

  1. Synthesizing mechanisms of density dependence in reef fishes: behavior, habitat configuration, and observational scale.

    PubMed

    White, J Wilson; Samhouri, Jameal F; Stier, Adrian C; Wormald, Clare L; Hamilton, Scott L; Sandin, Stuart A

    2010-07-01

    Coral and rocky reef fish populations are widely used as model systems for the experimental exploration of density-dependent vital rates, but patterns of density-dependent mortality in these systems are not yet fully understood. In particular, the paradigm for strong, directly density-dependent (DDD) postsettlement mortality stands in contrast to recent evidence for inversely density-dependent (IDD) mortality. We review the processes responsible for DDD and IDD per capita mortality in reef fishes, noting that the pattern observed depends on predator and prey behavior, the spatial configuration of the reef habitat, and the spatial and temporal scales of observation. Specifically, predators tend to produce DDD prey mortality at their characteristic spatial scale of foraging, but prey mortality is IDD at smaller spatial scales due to attack-abatement effects (e.g., risk dilution). As a result, DDD mortality may be more common than IDD mortality on patch reefs, which tend to constrain predator foraging to the same scale as prey aggregation, eliminating attack-abatement effects. Additionally, adjacent groups of prey on continuous reefs may share a subset of refuges, increasing per capita refuge availability and relaxing DDD mortality relative to prey on patch reefs, where the patch edge could prevent such refuge sharing. These hypotheses lead to a synthetic framework to predict expected mortality patterns for a variety of scenarios. For nonsocial, nonaggregating species and species that aggregate in order to take advantage of spatially clumped refuges, IDD mortality is possible but likely superseded by DDD refuge competition, especially on patch reefs. By contrast, for species that aggregate socially, mortality should be IDD at the scale of individual aggregations but DDD at larger scales. The results of nearly all prior reef fish studies fit within this framework, although additional work is needed to test many of the predicted outcomes. This synthesis reconciles some

  2. On mT dependence of femtoscopy scales for meson and baryon pairs

    NASA Astrophysics Data System (ADS)

    Sinyukov, Yu. M.; Shapoval, V. M.; Naboka, V. Yu.

    2016-02-01

    The mT-dependencies of the femto-scales, the so-called interferometry and source radii, are investigated within the hydrokinetic model for different types of particle pairs - pion-pion, kaon-kaon, proton-proton and proton-lambda, - produced in Pb+Pb and p + p collisions at the LHC. In particular, such property of the femto-scales momentum behavior as mT-scaling is studied for the systems with (w) and without (w/o) intensive transverse flow, and also w and w/o re-scattering at the final afterburner stage of the matter evolution. The detailed spatiotemporal description obtained within hydrokinetic model is compared with the simple analytical results for the spectra and longitudinal interferometry radii depending on the effective temperature on the hypersurface of maximal emission, proper time of such emission, and intensity of transverse flow. The derivation of the corresponding analytical formulas and discussion about a possibility for their utilization by the experimentalists for the simple femtoscopy data analysis is the main aim of this theoretical investigation.

  3. Dependence of effective internal field of congruent lithium niobate on its domain configuration and stability

    SciTech Connect

    Das, Ranjit E-mail: souvik2cat@gmail.com Ghosh, Souvik E-mail: souvik2cat@gmail.com Chakraborty, Rajib E-mail: souvik2cat@gmail.com

    2014-06-28

    Congruent lithium niobate is characterized by its internal field, which arises due to defect clusters within the crystal. Here, it is shown experimentally that this internal field is a function of the molecular configuration in a particular domain and also on the stability of that particular configuration. The measurements of internal field are done using interferometric technique, while the variation of domain configuration is brought about by room temperature high voltage electric field poling.

  4. Cultivation of nitrite-dependent anaerobic methane-oxidizing bacteria: impact of reactor configuration.

    PubMed

    Hu, Baolan; He, Zhanfei; Geng, Sha; Cai, Chen; Lou, Liping; Zheng, Ping; Xu, Xinhua

    2014-09-01

    Nitrite-dependent anaerobic methane oxidation (n-damo) is mediated by bacteria that anaerobically oxidize methane coupled with nitrite reduction and is a potential bioprocess for wastewater treatment. In this work, the effect of reactor configuration on n-damo bacterial cultivation was investigated. A magnetically stirred gas lift reactor (MSGLR), a sequencing batch reactor (SBR), and a continuously stirred tank reactor (CSTR) were selected to cultivate the bacteria. Microbial community was monitored by using quantitative PCR, 16S rRNA gene sequencing, pmoA gene sequencing, and fluorescence in situ hybridization (FISH). The effects of substrate inhibition, methane mass transfer, and biomass washout in the three reactors were focused on. The results indicated that the MSGLR had the best performance among the three reactor systems, with the highest total and specific n-damo activities. Its maximum volumetric nitrogen removal rate was up to 76.9 mg N L(-1) day(-1), which was higher than previously reported values (5.1-37.8 mg N L(-1) d(-1)). PMID:24880628

  5. Energy management of electric and hybrid vehicles dependent on powertrain configuration

    NASA Astrophysics Data System (ADS)

    Varga, Bogdan Ovidiu

    2012-06-01

    Electric and hybrid vehicles are going to become the most reliable source of transport for future years. The CO2 and NOx targets in Euro 6 normative puts the producers of vehicles in a dilemma, whether to adapt the internal combustion engines further, or to develop hybrid or electric power trains that are going to reach the pollution limit of the future norms or to go below that. Before acting a well-developed strategy in determining the optimum power flow has to be developed by producers; CRUISE software is a tool with the unique and special characteristics to determine the optimum in this highly important area. Whether electric vehicle, electric vehicle with range extender or a hybrid with CVT or planetary gearbox, the complexity of the mathematical modules remains the same, giving the developer the possibility to create complex functions and distinctive characteristics for each component of the vehicle. With such a powerful tool it becomes extremely easy to evaluate the energy flow in all directions, from electric machine to the battery, from electric machine to the power generator, and from the electric machine to the internal combustion engine. Applying to the (Electric Vehicle, Electric Vehicle with Range Extender, Hybrid vehicle with CVT, Hybrid vehicle with planetary gear set) the ECE-15 in a virtual environment (urban driving cycle) the simulation results show a different usage, rate of storage and efficiency concerning the energy, this being dependent of the power train configuration in most part.

  6. Decomposition of the configuration-interaction coefficients in the multiconfiguration time-dependent Hartree-Fock method.

    PubMed

    Lötstedt, Erik; Kato, Tsuyoshi; Yamanouchi, Kaoru

    2016-04-21

    An approximate implementation of the multiconfiguration time-dependent Hartree-Fock method is proposed, in which the matrix of configuration-interaction coefficients is decomposed into a product of matrices of smaller dimension. The applicability of this method in which all the configurations are kept in the expansion of the wave function, while the configuration-interaction coefficients are approximately calculated, is discussed by showing the results on three model systems: a one-dimensional model of a beryllium atom, a one-dimensional model of a carbon atom, and a one-dimensional model of a chain of four hydrogen atoms. The time-dependent electronic dynamics induced by a few-cycle, long-wavelength laser pulse is found to be well described at a lower computational cost compared to the standard multiconfiguration time-dependent Hartree-Fock treatment. Drawbacks of the method are also discussed. PMID:27389213

  7. Decomposition of the configuration-interaction coefficients in the multiconfiguration time-dependent Hartree-Fock method

    NASA Astrophysics Data System (ADS)

    Lötstedt, Erik; Kato, Tsuyoshi; Yamanouchi, Kaoru

    2016-04-01

    An approximate implementation of the multiconfiguration time-dependent Hartree-Fock method is proposed, in which the matrix of configuration-interaction coefficients is decomposed into a product of matrices of smaller dimension. The applicability of this method in which all the configurations are kept in the expansion of the wave function, while the configuration-interaction coefficients are approximately calculated, is discussed by showing the results on three model systems: a one-dimensional model of a beryllium atom, a one-dimensional model of a carbon atom, and a one-dimensional model of a chain of four hydrogen atoms. The time-dependent electronic dynamics induced by a few-cycle, long-wavelength laser pulse is found to be well described at a lower computational cost compared to the standard multiconfiguration time-dependent Hartree-Fock treatment. Drawbacks of the method are also discussed.

  8. Two-fluid temperature-dependent relativistic waves in magnetized streaming pair plasmas.

    PubMed

    Soto-Chavez, A R; Mahajan, S M; Hazeltine, R D

    2010-02-01

    A relativistic two-fluid temperature-dependent approach for a streaming magnetized pair plasma is considered. Such a scenario corresponds to secondary plasmas created at the polar caps of pulsar magnetospheres. In the model the generalized vorticity rather than the magnetic field is frozen into the fluid. For parallel propagation four transverse modes are found. Two are electromagnetic plasma modes which at high temperature become light waves. The remaining two are Alfvénic modes split into a fast and slow mode. The slow mode is cyclotron two-stream unstable at large wavelengths and is always subluminous. We find that the instability cannot be suppressed by temperature effects in the limit of large (finite) magnetic field. The fast Alfvén mode can be superluminous only at large wavelengths, however it is always subluminous at high temperatures. In this incompressible approximation only the ordinary mode is present for perpendicular propagation. For oblique propagation the dispersion relation is studied for finite and large strong magnetic fields and the results are qualitatively described. PMID:20365661

  9. Relatedness-dependent rapid development of brain activity in anterior temporal cortex during pair-association retrieval.

    PubMed

    Jimura, Koji; Hirose, Satoshi; Wada, Hiroyuki; Yoshizawa, Yasunori; Imai, Yoshio; Akahane, Masaaki; Machida, Toru; Shirouzu, Ichiro; Koike, Yasuharu; Konishi, Seiki

    2016-08-01

    Functional MRI studies have revealed that the brain activity in the anterior temporal cortex during memory retrieval increases over months after memory encoding. Behavioral evidence has demonstrated that long-term memory can sometimes be consolidated more rapidly in one or two days. In the present functional MRI study, we manipulated the relatedness between paired faces to be retrieved in a pair-association task. The brain activity in the anterior temporal cortex during retrieval of paired associates increased rapidly in one day, as shown in previous studies. We found that the speed of the brain activity development was dependent on the level of semantic relatedness of paired faces. The results suggest that the semantic relatedness enhances the speed of formation of memory representation in the anterior temporal cortex. PMID:27233220

  10. Dependence of two-neutron momentum densities on total pair momentum

    SciTech Connect

    Carlson, Joseph A; Wiringa, R B; Schiavilla, R; Pieper, Steven C

    2008-01-01

    Two-nucleon momentum distributions are calculated for the ground states of {sup 3}He and {sup 4}He as a function of the nucleons' relative and total momenta. We use variational Monte Carlo wave functions derived from a realistic Hamiltonian with two- and three-nucleon potentials. The momentum distribution of pp pairs is found to be much smaller than that of pn pairs for values of the relative momentum in the range (300--500) MeV/c and vanishing total momentum. Howeer, as the totalmomentum increases to 400 MeV/c, the ratio of pp to pn pairs in this relative momentum range grows and approaches the limit 1/2 for {sup 3}He and 1/4 for {sup 4}He, corresponding to the ratio of pp to pn pairs in these nuclei. This behavior should be easily observable in two-nucleon knock-out processes, such as A(e, e'pN).

  11. Newborn Rabbit Perception of 6-Odorant Mixtures Depends on Configural Processing and Number of Familiar Elements

    PubMed Central

    Romagny, Sébastien; Thomas-Danguin, Thierry; Coureaud, Gérard

    2014-01-01

    Perception of odors, i.e. usually of mixtures of odorants, is elemental (the odorants' odor qualities are perceived in the mixture) or configural (the odor quality of the mixture differs from the one of each odorant). In human adults, the Red Cordial (RC) mixture is a configurally-processed, 6-odorant mixture. It evokes a red cordial odor quality while none of the elements carries that odor. Interestingly, in newborn rabbits, the same RC mixture is weak configurally perceived: the newborns behaviorally respond to all the elements after conditioning to the whole mixture, but not to the mixture after conditioning to a single element. Thus, they perceive in the RC mixture both the odor quality of the RC configuration and the quality of each element. Here, we aimed to determine whether this perception is modulated by quantitative (number of elements) and/or qualitative bits of information (nature of elements) previously learned by the animals. Newborns were conditioned to RC sub-mixtures of different complexity and composition before behavioral testing to RC. Pups generalized their sucking-related response to RC after learning at least 4 odorants. In contrast, after conditioning to sub-mixtures of another 6-odorant mixture, the elementally perceived MV mixture, pups responded to MV after learning one or two odorants. The different generalization to RC and MV mixtures after learning some of their elements is discussed according to three hypotheses: i) the configural perception of RC sub-mixtures, ii) the ratio of familiar/unfamiliar individual information elementally and configurally perceived, iii) the perception of RC becoming purely elemental. The results allow the first hypothesis to be dismissed, while further experiments are required to distinguish between the remaining two. PMID:25248149

  12. Microscopic calculation and local approximation of the spatial dependence of the pairing field with bare and induced interactions

    SciTech Connect

    Pastore, A.; Barranco, F.; Vigezzi, E.

    2008-08-15

    The bare nucleon-nucleon interaction is essential for the production of pair correlations in nuclei, but an important contribution also arises from the induced interaction resulting from the exchange of collective vibrations between nucleons moving in time reversal states close to the Fermi energy. The pairing field resulting from the summed interaction is strongly peaked at the nuclear surface. It is possible to reproduce the detailed spatial dependence of this field by using either a local approximation, which fully takes into account finite size effects, or a contact interaction, with parameters that are quite different from those commonly used in more phenomenological approaches.

  13. Statistical mechanics of Roskilde liquids: Configurational adiabats, specific heat contours, and density dependence of the scaling exponent

    SciTech Connect

    Bailey, Nicholas P.; Bøhling, Lasse; Veldhorst, Arno A.; Schrøder, Thomas B.; Dyre, Jeppe C.

    2013-11-14

    We derive exact results for the rate of change of thermodynamic quantities, in particular, the configurational specific heat at constant volume, C{sub V}, along configurational adiabats (curves of constant excess entropy S{sub ex}). Such curves are designated isomorphs for so-called Roskilde liquids, in view of the invariance of various structural and dynamical quantities along them. The slope of the isomorphs in a double logarithmic representation of the density-temperature phase diagram, γ, can be interpreted as one third of an effective inverse power-law potential exponent. We show that in liquids where γ increases (decreases) with density, the contours of C{sub V} have smaller (larger) slope than configurational adiabats. We clarify also the connection between γ and the pair potential. A fluctuation formula for the slope of the C{sub V}-contours is derived. The theoretical results are supported with data from computer simulations of two systems, the Lennard-Jones fluid, and the Girifalco fluid. The sign of dγ/dρ is thus a third key parameter in characterizing Roskilde liquids, after γ and the virial-potential energy correlation coefficient R. To go beyond isomorph theory we compare invariance of a dynamical quantity, the self-diffusion coefficient, along adiabats and C{sub V}-contours, finding it more invariant along adiabats.

  14. Temperature dependence of the pair coherence and healing lengths for a fermionic superfluid throughout the BCS-BEC crossover

    NASA Astrophysics Data System (ADS)

    Palestini, F.; Strinati, G. C.

    2014-06-01

    We calculate the pair correlation function and the order parameter correlation function, which probe, respectively, the intrapair and interpair correlations of a Fermi gas with attractive interparticle interaction, in terms of a diagrammatic approach as a function of coupling throughout the BCS-Bose-Einstein condensation (BEC) crossover and of temperature, both in the superfluid and normal phase across the critical temperature Tc. Several physical quantities are obtained from this calculation, including the pair coherence and healing lengths, the Tan's contact, the crossover temperature T* below which interpair correlations begin to build up in the normal phase, and the signature for the disappearance of the underlying Fermi surface which tends to survive in spite of pairing correlations. A connection is also made with recent experimental data on the temperature dependence of the normal coherence length as extracted from the proximity effect measured in high-temperature (cuprate) superconductors.

  15. Coalescent entanglement and the conditional dependence of the times to common ancestry of mutually exclusive pairs of individuals.

    PubMed

    Wu, Steven; Koelle, Katia; Rodrigo, Allen

    2013-01-01

    The Kingman coalescent is a continuous-time diffusion approximation of the times to common ancestry of a sample of individuals drawn from a Wright-Fisher population. Here, we use the coalescent to answer a simple question: if we know the ancestry of 2 randomly sampled individuals in the population, what does it tell us about the ancestry of 2 other randomly sampled individuals? We show that there is a conditional dependency between the times to common ancestry between pairs of randomly sampled individuals. We call this "coalescent entanglement," and we demonstrate its effects through simulation. The effects of entanglement extend beyond the coalescent to phylogenetic birth-death processes in general. Entanglement also exerts its effects when the pairs of individuals chosen share no common lineages in the paths that connect the individuals in each pair. PMID:23077234

  16. Resolution-of-identity stochastic time-dependent configuration interaction for dissipative electron dynamics in strong fields

    NASA Astrophysics Data System (ADS)

    Klinkusch, Stefan; Tremblay, Jean Christophe

    2016-05-01

    In this contribution, we introduce a method for simulating dissipative, ultrafast many-electron dynamics in intense laser fields. The method is based on the norm-conserving stochastic unraveling of the dissipative Liouville-von Neumann equation in its Lindblad form. The N-electron wave functions sampling the density matrix are represented in the basis of singly excited configuration state functions. The interaction with an external laser field is treated variationally and the response of the electronic density is included to all orders in this basis. The coupling to an external environment is included via relaxation operators inducing transition between the configuration state functions. Single electron ionization is represented by irreversible transition operators from the ionizing states to an auxiliary continuum state. The method finds its efficiency in the representation of the operators in the interaction picture, where the resolution-of-identity is used to reduce the size of the Hamiltonian eigenstate basis. The zeroth-order eigenstates can be obtained either at the configuration interaction singles level or from a time-dependent density functional theory reference calculation. The latter offers an alternative to explicitly time-dependent density functional theory which has the advantage of remaining strictly valid for strong field excitations while improving the description of the correlation as compared to configuration interaction singles. The method is tested on a well-characterized toy system, the excitation of the low-lying charge transfer state in LiCN.

  17. Resolution-of-identity stochastic time-dependent configuration interaction for dissipative electron dynamics in strong fields.

    PubMed

    Klinkusch, Stefan; Tremblay, Jean Christophe

    2016-05-14

    In this contribution, we introduce a method for simulating dissipative, ultrafast many-electron dynamics in intense laser fields. The method is based on the norm-conserving stochastic unraveling of the dissipative Liouville-von Neumann equation in its Lindblad form. The N-electron wave functions sampling the density matrix are represented in the basis of singly excited configuration state functions. The interaction with an external laser field is treated variationally and the response of the electronic density is included to all orders in this basis. The coupling to an external environment is included via relaxation operators inducing transition between the configuration state functions. Single electron ionization is represented by irreversible transition operators from the ionizing states to an auxiliary continuum state. The method finds its efficiency in the representation of the operators in the interaction picture, where the resolution-of-identity is used to reduce the size of the Hamiltonian eigenstate basis. The zeroth-order eigenstates can be obtained either at the configuration interaction singles level or from a time-dependent density functional theory reference calculation. The latter offers an alternative to explicitly time-dependent density functional theory which has the advantage of remaining strictly valid for strong field excitations while improving the description of the correlation as compared to configuration interaction singles. The method is tested on a well-characterized toy system, the excitation of the low-lying charge transfer state in LiCN. PMID:27179472

  18. Dependence of the Rate of LiF Ion-Pairing on the Description of Molecular Interaction.

    PubMed

    Pluhařová, Eva; Baer, Marcel D; Schenter, Gregory K; Jungwirth, Pavel; Mundy, Christopher J

    2016-03-01

    We present an analysis of the dynamics of ion-pairing of lithium fluoride (LiF) in aqueous solvent using both detailed molecular simulation as well as reduced models within a generalized Langevin equation (GLE) framework. We explored the sensitivity of the ion-pairing phenomena to the details of descriptions of molecular interaction, comparing two empirical potentials to explicit quantum based density functional theory. We find quantitative differences in the potentials of mean force for ion-pairing as well as time dependent frictions that lead to variations in the rate constant and reactive flux correlation functions. These details reflect differences in solvent response to ion-pairing between different representations of molecular interaction and influence anharmonicity of the dynamic response. We find that the short-time anharmonic response is recovered with a GLE parametrization. Recovery of the details of long time response may require extensions to the reduced model. We show that the utility of using a reduced model leads to a straightforward application of variational transition state theory concepts to the condensed phase system. The significance of this is reflected in the analysis of committor distributions and the variation of planar hypersurfaces, leading to an improved understanding of factors that determine the rate of LiF ion-pairing. PMID:26501355

  19. Online estimation algorithm for a biaxial ankle kinematic model with configuration dependent joint axes.

    PubMed

    Tsoi, Y H; Xie, S Q

    2011-02-01

    The kinematics of the human ankle is commonly modeled as a biaxial hinge joint model. However, significant variations in axis orientations have been found between different individuals and also between different foot configurations. For ankle rehabilitation robots, information regarding the ankle kinematic parameters can be used to estimate the ankle and subtalar joint displacements. This can in turn be used as auxiliary variables in adaptive control schemes to allow modification of the robot stiffness and damping parameters to reduce the forces applied at stiffer foot configurations. Due to the large variations observed in the ankle kinematic parameters, an online identification algorithm is required to provide estimates of the model parameters. An online parameter estimation routine based on the recursive least-squares (RLS) algorithm was therefore developed in this research. An extension of the conventional biaxial ankle kinematic model, which allows variation in axis orientations with different foot configurations had also been developed and utilized in the estimation algorithm. Simulation results showed that use of the extended model in the online algorithm is effective in capturing the foot orientation of a biaxial ankle model with variable joint axis orientations. Experimental results had also shown that a modified RLS algorithm that penalizes a deviation of model parameters from their nominal values can be used to obtain more realistic parameter estimates while maintaining a level of estimation accuracy comparable to that of the conventional RLS routine. PMID:21280877

  20. Dependence of two-nucleon momentum densities on total pair momentum

    SciTech Connect

    Wiringa, R. B.; Pieper, Steven C.; Schiavilla, R.; Carlson, J.

    2008-08-15

    Two-nucleon momentum distributions are calculated for the ground states of {sup 3}He and {sup 4}He as a function of the nucleons' relative and total momenta. We use variational Monte Carlo wave functions derived from a realistic Hamiltonian with two- and three-nucleon potentials. The momentum distribution of pp pairs is found to be much smaller than that of pn pairs for values of the relative momentum in the range 300-500 MeV/c and vanishing total momentum. However, as the total momentum increases to 400 MeV/c, the ratio of pp to pn pairs in this relative momentum range grows and approaches the limit 1/2 for {sup 3}He and 1/4 for {sup 4}He, corresponding to the ratio of pp to pn pairs in these nuclei. This behavior should be easily observable in two-nucleon knock-out processes, such as A(e,e{sup '}pN)

  1. Dependence of two-nucleon momentum densities on total pair momentum.

    SciTech Connect

    Wiringa, R. B.; Schiavilla, R.; Pieper, S. C.; Carlson, J.; Physics; Jefferson Lab.; Old Dominion Univ.; LANL

    2008-08-01

    Two-nucleon momentum distributions are calculated for the ground states of {sup 3}He and {sup 4}He as a function of the nucleons' relative and total momenta. We use variational Monte Carlo wave functions derived from a realistic Hamiltonian with two- and three-nucleon potentials. The momentum distribution of pp pairs is found to be much smaller than that of pn pairs for values of the relative momentum in the range 300-500 MeV/c and vanishing total momentum. However, as the total momentum increases to 400 MeV/c, the ratio of pp to pn pairs in this relative momentum range grows and approaches the limit 1/2 for {sup 3}He and 1/4 for {sup 4}He, corresponding to the ratio of pp to pn pairs in these nuclei. This behavior should be easily observable in two-nucleon knock-out processes, such as A(e,e{prime}pN).

  2. Dependence of two-nucleon momentum densities on total pair momentum

    SciTech Connect

    Wiringa, Robert; Schiavilla, Rocco; Pieper, Steven; Carlson, Joseph

    2008-08-01

    Two-nucleon momentum distributions are calculated for the ground states of 3He and 4He as a function of the nucleons' relative and total momenta. We use variational Monte Carlo wave functions derived from a realistic Hamiltonian with two- and three-nucleon potentials. The momentum distribution of pp pairs is found to be much smaller than that of pn pairs for values of the relative momentum in the range (300--500) MeV/c and vanishing total momentum. However, as the total momentum increases to 400 MeV/c, the ratio of pp to pn pairs in this relative momentum range grows and approaches the limit 1/2 for 3He and 1/4 for 4He, corresponding to the ratio of pp to pn pairs in these nuclei. This behavior should be easily observable in two-nucleon knock-out processes, such as A(e,e'pN).
    http://dx.doi.org/10.1103/PhysRevC.78.021001

  3. Temporal Interval Discrimination Thresholds Depend on Perceived Synchrony for Audio-Visual Stimulus Pairs

    ERIC Educational Resources Information Center

    van Eijk, Rob L. J.; Kohlrausch, Armin; Juola, James F.; van de Par, Steven

    2009-01-01

    Audio-visual stimulus pairs presented at various relative delays, are commonly judged as being "synchronous" over a range of delays from about -50 ms (audio leading) to +150 ms (video leading). The center of this range is an estimate of the point of subjective simultaneity (PSS). The judgment boundaries, where "synchronous" judgments yield to a…

  4. Schistosome sex matters: a deep view into gonad-specific and pairing-dependent transcriptomes reveals a complex gender interplay.

    PubMed

    Lu, Zhigang; Sessler, Florian; Holroyd, Nancy; Hahnel, Steffen; Quack, Thomas; Berriman, Matthew; Grevelding, Christoph G

    2016-01-01

    As a key event for maintaining life cycles, reproduction is a central part of platyhelminth biology. In case of parasitic platyhelminths, reproductive processes can also contribute to pathology. One representative example is the trematode Schistosoma, which causes schistosomiasis, an infectious disease, whose pathology is associated with egg production. Among the outstanding features of schistosomes is their dioecious lifestyle and the pairing-dependent differentiation of the female gonads which finally leads to egg synthesis. To analyze the reproductive biology of Schistosoma mansoni in-depth we isolated complete ovaries and testes from paired and unpaired schistosomes for comparative RNA-seq analyses. Of >7,000 transcripts found in the gonads, 243 (testes) and 3,600 (ovaries) occurred pairing-dependently. Besides the detection of genes transcribed preferentially or specifically in the gonads of both genders, we uncovered pairing-induced processes within the gonads including stem cell-associated and neural functions. Comparisons to work on neuropeptidergic signaling in planarian showed interesting parallels but also remarkable differences and highlights the importance of the nervous system for flatworm gonad differentiation. Finally, we postulated first functional hints for 235 hypothetical genes. Together, these results elucidate key aspects of flatworm reproductive biology and will be relevant for basic as well as applied, exploitable research aspects. PMID:27499125

  5. Schistosome sex matters: a deep view into gonad-specific and pairing-dependent transcriptomes reveals a complex gender interplay

    PubMed Central

    Lu, Zhigang; Sessler, Florian; Holroyd, Nancy; Hahnel, Steffen; Quack, Thomas; Berriman, Matthew; Grevelding, Christoph G.

    2016-01-01

    As a key event for maintaining life cycles, reproduction is a central part of platyhelminth biology. In case of parasitic platyhelminths, reproductive processes can also contribute to pathology. One representative example is the trematode Schistosoma, which causes schistosomiasis, an infectious disease, whose pathology is associated with egg production. Among the outstanding features of schistosomes is their dioecious lifestyle and the pairing-dependent differentiation of the female gonads which finally leads to egg synthesis. To analyze the reproductive biology of Schistosoma mansoni in-depth we isolated complete ovaries and testes from paired and unpaired schistosomes for comparative RNA-seq analyses. Of >7,000 transcripts found in the gonads, 243 (testes) and 3,600 (ovaries) occurred pairing-dependently. Besides the detection of genes transcribed preferentially or specifically in the gonads of both genders, we uncovered pairing-induced processes within the gonads including stem cell-associated and neural functions. Comparisons to work on neuropeptidergic signaling in planarian showed interesting parallels but also remarkable differences and highlights the importance of the nervous system for flatworm gonad differentiation. Finally, we postulated first functional hints for 235 hypothetical genes. Together, these results elucidate key aspects of flatworm reproductive biology and will be relevant for basic as well as applied, exploitable research aspects. PMID:27499125

  6. The pH dependent configurations of the C.A mispair in DNA.

    PubMed Central

    Boulard, Y; Cognet, J A; Gabarro-Arpa, J; Le Bret, M; Sowers, L C; Fazakerley, G V

    1992-01-01

    The structure of the cytosine-adenine mispair in a 7 base pair duplex has been investigated by proton NMR spectroscopy. At low pH, the predominant structure is protonated on the A residue and assumes a wobble conformation consistent with previous findings. The C residue of the mispair is found in a C2'-C3' endo equilibrium. This is confirmed by molecular dynamics calculations which suggest that the conformation of the protonated wobble is flexible and not as rigid as a normal base pair. As the solution pH is raised, a structural transition is observed with an apparent pK of 7.54 at 23 degrees C. At higher pH the predominant structure is one in which both the C and A residues are intrahelical. Evidence is presented that this structure corresponds to a reverse wobble in which the two bases are held together by one hydrogen bond. This structure is much less stable than the protonated form and even at low temperature single strands are observed in slow exchange with the neutral duplex form. Images PMID:1579495

  7. Dependence of Localized Electronic Structure on Ligand Configuration in the [2Fe] Hydrogenase Catalytic Core^*

    NASA Astrophysics Data System (ADS)

    Chang, Christopher H.; Kim, Kwiseon

    2007-03-01

    The [FeFe] hydrogenase enzyme is found in a variety of organisms, including Archaea, Eubacteria, and green algae^1,2, and crystallographically determined atomic position data is available for two examples. The biologically unusual catalytic H-cluster, responsible for proton reduction to H2 in vivo, is conserved in the known structures and includes two bis-thiolato bridged iron ions with extensive cyano- and carbonyl ligation. To address the configurational specificity of the diatomic ligand ligation, density functional theoretical calculations were done on [2Fe] core models of the active center, with varying CO and CN^- ligation patterns. Bonding in each complex has been characterized within the Natural Bond Orbital formalism. The effect of ligand configuration on bonding and charge distribution as well as Kohn-Sham orbital structure will be presented. [1] M. Forestier, P. King, L. Zhang, M. Posewitz, S. Schwarzer, T. Happe, M.L. Ghirardi, and M. Seibert, Eur. J. Biochem. 270, 2750 (2003). [2] Posewitz, M.C., P.W. King, S.L. Smolinski, R.D. Smith, II, A.R. Ginley, M.L. Ghirardi, and M. Seibert, Biochem. Soc. Trans. 33, 102 (2005). ^*This work was supported by the US DOE-SC-BES Hydrogen Fuels Initiative, and done in collaboration with the NREL Chemical and Biosciences Center.

  8. Scattering efficiency of aggregated clusters of spheres: dependence on configuration and composition.

    PubMed

    Auger, Jean-Claude; Stout, Brian; Martinez, Vincent

    2005-12-01

    We study the orientation average scattering cross section of various isolated aggregates of identical spherical particles as functions of their size, optical properties, and spatial configurations. Two kinds of aggregates are studied: latex particles in water and rutile titanium dioxide pigments in a polymeric resin, with size parameters varying from 0.6 to 2.3. Calculations are performed by using a recursive centered T-matrix algorithm solution of the multiple scattering equation that we previously developed [J. Quant. Spectrosc. Radiat. Transfer 79-80, 533 (2003)]. We show that for a specific size of the constituent spheres, their respective couplings apparently vanish, regardless of the aggregate configuration, and that the scattering cross section of the entire cluster behaves as if its constituents were isolated. We found that the particular radius for which this phenomenon occurs is a function of the relative refractive index of the system. We also study the correlations between the strength of the coupling among the constituent spheres, and the pseudofractal dimension of the aggregate as it varies from 1 to 30. PMID:16396031

  9. Configuration dependence of band-gap narrowing and localization in dilute GaAs1 -xBix alloys

    NASA Astrophysics Data System (ADS)

    Bannow, Lars C.; Rubel, Oleg; Badescu, Stefan C.; Rosenow, Phil; Hader, Jörg; Moloney, Jerome V.; Tonner, Ralf; Koch, Stephan W.

    2016-05-01

    Anion substitution with bismuth (Bi) in III-V semiconductors is an effective method for experimental engineering of the band gap Eg at low Bi concentrations (≤2 % ), in particular in gallium arsenide (GaAs). The inverse Bi-concentration dependence of Eg has been found to be linear at low concentrations x and dominated by a valence band defect level anticrossing between As and Bi occupied p levels. Predictive models for the valence band hybridization require a first-principle understanding which can be obtained by density functional theory with the main challenges being the proper description of Eg and the spin-orbit coupling. By using an efficient method to include these effects, it is shown here that at high concentrations Eg is modified mainly by a Bi-Bi p orbital interaction and by the large Bi atom-induced strain. In particular, we find that at high concentrations, the Bi-Bi interactions depend strongly on model periodic cluster configurations, which are not captured by tight-binding models. Averaging over various configurations supports the defect level broadening picture. This points to the role of different atomic configurations obtained by varying the experimental growth conditions in engineering arsenide band gaps, in particular for telecommunication laser technology.

  10. Theory of antisymmetric spin-pair-dependent electric polarization in multiferroics

    NASA Astrophysics Data System (ADS)

    Miyahara, S.; Furukawa, N.

    2016-01-01

    We investigate magnetoelectric couplings between an electric polarization and an antisymmetric spin pair, Si×Sj , in a multiorbital Hubbard model on a distorted lattice. We microscopically derive a generic form of the electric polarization, pAS=d ̂(Si×Sj) , with a tensor, d ̂, which includes the electric polarization induced by the Katsura-Nagaosa-Balatsky formula as a subset. The origin and nature of these magnetoelectric couplings are clarified in a unified way; the results indicate that various noncollinear magnetic structures, such as canted antiferromagnetic, proper screw, and 120∘ spin structures, show multiferroic behaviors owing to non-Katsura-Nagaosa-Balatsky coupling.

  11. Drinking alcohol has sex-dependent effects on pair bond formation in prairie voles

    PubMed Central

    Anacker, Allison M. J.; Ahern, Todd H.; Hostetler, Caroline M.; Dufour, Brett D.; Smith, Monique L.; Cocking, Davelle L.; Li, Ju; Young, Larry J.; Loftis, Jennifer M.; Ryabinin, Andrey E.

    2014-01-01

    Alcohol use and abuse profoundly influences a variety of behaviors, including social interactions. In some cases, it erodes social relationships; in others, it facilitates sociality. Here, we show that voluntary alcohol consumption can inhibit male partner preference (PP) formation (a laboratory proxy for pair bonding) in socially monogamous prairie voles (Microtus ochrogaster). Conversely, female PP is not inhibited, and may be facilitated by alcohol. Behavior and neurochemical analysis suggests that the effects of alcohol on social bonding are mediated by neural mechanisms regulating pair bond formation and not alcohol’s effects on mating, locomotor, or aggressive behaviors. Several neuropeptide systems involved in the regulation of social behavior (especially neuropeptide Y and corticotropin-releasing factor) are modulated by alcohol drinking during cohabitation. These findings provide the first evidence to our knowledge that alcohol has a direct impact on the neural systems involved in social bonding in a sex-specific manner, providing an opportunity to explore the mechanisms by which alcohol affects social relationships. PMID:24711424

  12. Drinking alcohol has sex-dependent effects on pair bond formation in prairie voles.

    PubMed

    Anacker, Allison M J; Ahern, Todd H; Hostetler, Caroline M; Dufour, Brett D; Smith, Monique L; Cocking, Davelle L; Li, Ju; Young, Larry J; Loftis, Jennifer M; Ryabinin, Andrey E

    2014-04-22

    Alcohol use and abuse profoundly influences a variety of behaviors, including social interactions. In some cases, it erodes social relationships; in others, it facilitates sociality. Here, we show that voluntary alcohol consumption can inhibit male partner preference (PP) formation (a laboratory proxy for pair bonding) in socially monogamous prairie voles (Microtus ochrogaster). Conversely, female PP is not inhibited, and may be facilitated by alcohol. Behavior and neurochemical analysis suggests that the effects of alcohol on social bonding are mediated by neural mechanisms regulating pair bond formation and not alcohol's effects on mating, locomotor, or aggressive behaviors. Several neuropeptide systems involved in the regulation of social behavior (especially neuropeptide Y and corticotropin-releasing factor) are modulated by alcohol drinking during cohabitation. These findings provide the first evidence to our knowledge that alcohol has a direct impact on the neural systems involved in social bonding in a sex-specific manner, providing an opportunity to explore the mechanisms by which alcohol affects social relationships. PMID:24711424

  13. Studying temperature dependence of pairing gap parameter in a nucleus as a small superconducting system

    NASA Astrophysics Data System (ADS)

    Rahmatinejad, A.; Razavi, R.; Kakavand, T.

    2016-07-01

    In this paper, we have taken the effect of small size of nucleus and static fluctuations into account in the Bardeen-Cooper-Schrieffer (BCS) theory of superconductivity calculations of 45Ti nucleus. Thermodynamic quantities of 45Ti have been extracted within the BCS model with the inclusion of the average value of the pairing gap square, extracted by the modified Ginzburg-Landau (MGL) method for small systems. Calculated values of the excitation energy and entropy within the MGL+BCS method improve the extracted results within the usual BCS model and show a smooth behavior around the critical temperature with a very good agreement with the semi-empirical values. The result of using MGL+BCS method for the heat capacity of 45Ti is compared with the corresponding semi-empirical values and the calculated values within the BCS, static path approximation (SPA) and Modified Pairing gap BCS (MPBCS) which is a method that was proposed in our previous publications. Both MGL+BCS and MPBCS avoid the discontinuity of the heat capacity curve, which is observed in the usual BCS method, and lead to an S-shaped curve with a good agreement with the semi-empirical results.

  14. The latitude dependencies of the solar wind. [of interplanetary magnetic field polarity and configurations

    NASA Technical Reports Server (NTRS)

    Rosenberg, R. L.; Winge, C. R., Jr.

    1974-01-01

    The motion of spacecraft following the earth's orbit occurs within the solar latitude range of 7 deg 15 min N on approximately September 7 to 7 deg 15 min S on approximately March 6. The latitude dependencies so far detected within this range have shown that the photospheric dipole-like field of the sun makes very important contributions to the interplanetary magnetic field (IMF) observed near the ecliptic. Changes in geomagnetic activity from even to odd numbered 11-year solar cycles are related to changes in the sun's dipolar field. The north-south IMF component and meridional, nonradial flow are important to a complete understanding of steady-state solar wind dynamics. Coronal conditions must be latitude-dependent in a way that accounts for the observed latitude dependence of the velocity and density of the solar wind.

  15. Mechanistic insights into temperature-dependent regulation of the simple cyanobacterial hsp17 RNA thermometer at base-pair resolution

    PubMed Central

    Wagner, Dominic; Rinnenthal, Jörg; Narberhaus, Franz; Schwalbe, Harald

    2015-01-01

    The cyanobacterial hsp17 ribonucleicacid thermometer (RNAT) is one of the smallest naturally occurring RNAT. It forms a single hairpin with an internal 1×3-bulge separating the start codon in stem I from the ribosome binding site (RBS) in stem II. We investigated the temperature-dependent regulation of hsp17 by mapping individual base-pair stabilities from solvent exchange nuclear magnetic resonance (NMR) spectroscopy. The wild-type RNAT was found to be stabilized by two critical CG base pairs (C14-G27 and C13-G28). Replacing the internal 1×3 bulge by a stable CG base pair in hsp17rep significantly increased the global stability and unfolding cooperativity as evidenced by circular dichroism spectroscopy. From the NMR analysis, remote stabilization and non-nearest neighbour effects exist at the base-pair level, in particular for nucleotide G28 (five nucleotides apart from the side of mutation). Individual base-pair stabilities are coupled to the stability of the entire thermometer within both the natural and the stabilized RNATs by enthalpy–entropy compensation presumably mediated by the hydration shell. At the melting point the Gibbs energies of the individual nucleobases are equalized suggesting a consecutive zipper-type unfolding mechanism of the RBS leading to a dimmer-like function of hsp17 and switch-like regulation behaviour of hsp17rep. The data show how minor changes in the nucleotide sequence not only offset the melting temperature but also alter the mode of temperature sensing. The cyanobacterial thermosensor demonstrates the remarkable adjustment of natural RNATs to execute precise temperature control. PMID:25940621

  16. Time-dependent generalized-active-space configuration-interaction approach to photoionization dynamics of atoms and molecules

    NASA Astrophysics Data System (ADS)

    Bauch, S.; Sørensen, L. K.; Madsen, L. B.

    2014-12-01

    We present a wave-function-based method to solve the time-dependent many-electron Schrödinger equation with special emphasis on strong-field ionization phenomena. The theory builds on the configuration-interaction (CI) approach supplemented by the generalized-active-space concept from quantum chemistry. The latter allows for a controllable reduction in the number of configurations in the CI expansion by imposing restrictions on the active orbital space. The method is similar to the recently formulated time-dependent restricted-active-space CI method [D. Hochstuhl and M. Bonitz, Phys. Rev. A 86, 053424 (2012), 10.1103/PhysRevA.86.053424]. We present details of our implementation and address convergence properties with respect to the active spaces and the associated account of electron correlation in both ground-state and excitation scenarios. We apply the time-dependent generalized-active-space CI theory to strong-field ionization of polar diatomic molecules and illustrate how the method allows us to uncover a strong correlation-induced shift of the preferred direction of emission of photoelectrons.

  17. Configurational dependence of the magnetization dynamics in spin valve systems: Influence of spin pumping and domain wall induced coupling

    NASA Astrophysics Data System (ADS)

    Salikhov, R.; Abrudan, R.; Brüssing, F.; Gross, K.; Luo, C.; Westerholt, K.; Zabel, H.; Radu, F.; Garifullin, I. A.

    2012-10-01

    Using time-resolved x-ray resonant magnetic scattering we report on the precessional dynamics of spin valve systems with parallel (P) and antiparallel (AP) orientation of the ferromagnetic layers separated by a nonmagnetic spacer layers. Previously we observed in Co/Cu/Ni81Fe19(Py) spin valve systems an increase of the magnetic damping parameter in Py with changing magnetization direction of Py and Co layers from P to AP orientation [Salikhov , Appl. Phys. Lett.APPLAB0003-695110.1063/1.3633115 99, 092509 (2011)]. We attributed this finding to the configurational dependence of the spin pumping effect [Kim and Chappert, J. Magn. Magn. Mater.JMMMDC0304-885310.1016/j.jmmm.2004.09.036 286, 56 (2005)]. Here we extend our earlier findings by investigating the temperature dependence of the spin pumping effect and possible other causes for the configurational dependence of the damping parameter, such as domain wall induced coupling or magnetic dipole coupling. The main focus is on Co/Cu/Py trilayers and on Co2MnGe/V/Py trilayers with spin valve properties.

  18. Orbital dependent pairing and the structure of the lightest isotopes of tin

    NASA Astrophysics Data System (ADS)

    Grzywacz, Robert; Darby, Iain; Batchelder, Jon; Bingham, Carrol; Cartegni, Lucia; Gross, Carl; Hjorth-Jensen, Morten; Joss, David; Liddick, Sean; Nazarewicz, Witold; Page, Robert; Papenbrock, Thomas; Rajabali, Mustafa; Rotureau, Jimmy; Rykaczewski, Krzysztof; Padgett, Stephen

    2010-11-01

    The island of alpha radioactivity near doubly magic ^100Sn provides an opportunity to study properties of tin isotopes using the extreme selectivity of charge particle decay spectroscopy. In an experiment, which used the most advanced experimental spectroscopic techniques the ^109Xe->^105Te->^101Sn alpha decay chain was studied at the Holifield Radioactive Ion Beam Facility at Oak Ridge. The majority of the alpha decay branching ratio of the ^105Te populates not the ground state but the first excited state in ^101Sn leading to the revision of the established order of single particle levels. The in-depth analysis of this result with the state-of-the-art shell model calculations lead to surprising conclusions on the role of the pairing correlations in the lightest tin isotopes.

  19. Anomalous Fermi-Surface Dependent Pairing in a Self-Doped High-T(c) Superconductor

    SciTech Connect

    Chen, Yulin; Iyo, Akira; Yang, Wanli; Zhou, Xingjiang; Lu, Donghui; Eisaki, Hiroshi; Devereaux, Thomas P.; Hussain, Zahid; Shen, Z.-X.; /Stanford U., Phys. Dept. /SLAC, SSRL /AIST, Tsukuba /Waterloo U. /LBNL, ALS

    2007-02-12

    We report the discovery of a self-doped multilayer high T{sub c} superconductor Ba{sub 2}Ca{sub 3}Cu{sub 4}O{sub 8}F{sub 2} (F0234) which contains distinctly different superconducting gap magnitudes along its two Fermi-surface sheets. While formal valence counting would imply this material to be an undoped insulator, it is a self-doped superconductor with a T{sub c} of 60 K, possessing simultaneously both electron- and hole-doped Fermi-surface sheets. Intriguingly, the Fermi-surface sheet characterized by the much larger gap is the electron-doped one, which has a shape disfavoring two electronic features considered to be important for the pairing mechanism: the van Hove singularity and the antiferromagnetic ({pi}/{alpha}, {pi}/{alpha}) scattering.

  20. Asymptotic expansion of pair production probability in a time-dependent electric field

    NASA Astrophysics Data System (ADS)

    Arai, Takashi

    2015-12-01

    We study particle creation in a single pulse of an electric field in scalar quantum electrodynamics. We investigate the parameter condition for the case where the dynamical pair creation and Schwinger mechanism respectively dominate. Then, an asymptotic expansion for the particle distribution in terms of the time interval of the applied electric field is derived. We compare our result with particle creation in a constant electric field with a finite-time interval. These results coincide in an extremely strong field, however they differ in general field strength. We interpret the reason of this difference as a nonperturbative effect of high-frequency photons in external electric fields. Moreover, we find that the next-to-leading-order term in our asymptotic expansion coincides with the derivative expansion of the effective action.

  1. Anomalous Fermi-Surface Dependent Pairing in a Self-Doped High-Tc Superconductor

    SciTech Connect

    Chen, Y.

    2010-05-03

    We report the discovery of a self-doped multi-layer high T{sub c} superconductor Ba{sub 2}Ca{sub 3}Cu{sub 4}O{sub 8}F{sub 2} (F0234) which contains distinctly different superconducting gap magnitudes along its two Fermi surface(FS) sheets. While formal valence counting would imply this material to be an undoped insulator, it is a self-doped superconductor with a T{sub c} of 60K, possessing simultaneously both electron- and hole-doped FS sheets. Intriguingly, the FS sheet characterized by the much larger gap is the electron-doped one, which has a shape disfavoring two electronic features considered to be important for the pairing mechanism: the van Hove singularity and the antiferromagnetic ({pi}/a, {pi}/a) scattering.

  2. Thermal process dependence of Li configuration and electrical properties of Li-doped ZnO

    NASA Astrophysics Data System (ADS)

    Zhang, Z.; Knutsen, K. E.; Merz, T.; Kuznetsov, A. Yu.; Svensson, B. G.; Brillson, L. J.

    2012-01-01

    We used depth-resolved cathodoluminescence spectroscopy (DRCLS) to describe the strong dependence of Li acceptor formation on thermal treatment in Li-doped ZnO. Within a 500-600 °C annealing temperature range, subsequent quenching ZnO leaves Li as interstitial donors, resulting in low room temperature resistivity, while slow cooling in air allows these interstitials to fill Zn vacancies forming Li acceptors 3.0 eV below the conduction band edge. DRCLS reveals an inverse relationship between the optical emission densities of lithium on zinc sites versus zinc vacancy sites, demonstrating the time dependence of Li interstitials to combine with zinc vacancies in order to form substitutional Li acceptors.

  3. Scale-dependent effects of landscape composition and configuration on natural enemy diversity, crop herbivory, and yields.

    PubMed

    Martin, Emily A; Seo, Bumsuk; Park, Chan-Ryul; Reineking, Björn; Steffan-Dewenter, Ingolf

    2016-03-01

    , indicating positive density-dependence of enemies on pests. However, the diversity of aerial enemies was also positively related to yields. (5) Our results suggest that the effectiveness of agrienvironmental schemes for managing natural enemy diversity, crop damage and yields could be enhanced by optimizing the effects of distinct landscape parameters, particularly landscape configuration and diversity, across scales. PMID:27209787

  4. Laser-induced electron dynamics including photoionization: A heuristic model within time-dependent configuration interaction theory.

    PubMed

    Klinkusch, Stefan; Saalfrank, Peter; Klamroth, Tillmann

    2009-09-21

    We report simulations of laser-pulse driven many-electron dynamics by means of a simple, heuristic extension of the time-dependent configuration interaction singles (TD-CIS) approach. The extension allows for the treatment of ionizing states as nonstationary states with a finite, energy-dependent lifetime to account for above-threshold ionization losses in laser-driven many-electron dynamics. The extended TD-CIS method is applied to the following specific examples: (i) state-to-state transitions in the LiCN molecule which correspond to intramolecular charge transfer, (ii) creation of electronic wave packets in LiCN including wave packet analysis by pump-probe spectroscopy, and, finally, (iii) the effect of ionization on the dynamic polarizability of H(2) when calculated nonperturbatively by TD-CIS. PMID:19778110

  5. The time-dependent generalized active space configuration interaction approach to correlated ionization dynamics of diatomic molecules

    NASA Astrophysics Data System (ADS)

    Bauch, S.; Larsson, H. R.; Hinz, C.; Bonitz, M.

    2016-03-01

    In this contribution, we review the time-dependent generalized-active-space configuration interaction (TD-GAS-CI) approach to the photoionization dynamics of atoms and molecules including electron correlation effects. It is based on the configuration interaction (CI) expansion of the many-body wave function and the restriction of the determinantal space to a reduced subspace. For its numerically efficient application to photoionization, a partially-rotated basis set is used which adopts features of a localized basis with a good reference description and a grid representation for escaping wave packets. After reviewing earlier applications of the theory, we address the strong-field ionization of a one-dimensional model of the four-electron LiH molecule using TD-GAS-CI and demonstrate the importance of electron-electron correlations in the ionization yield for different orientations of the molecule w.r.t the peak of the linearly polarized laser field. A pronounced orientation-dependent variation of the yield with the pulse duration and the level of considered electron-electron correlations is observed.

  6. Configuration and Heating Power Dependence of Edge Parameters and H-mode Dynamics in National Spherical Torus Experiment (NSTX)

    SciTech Connect

    C.E. Bush; M.G. Bell; R.E. Bell; J. Boedo; E.D. Fredrickson; S.M. Kaye; S. Kubota; B.P. LeBlanc; R. Maingi; R.J. Maqueda; S.A. Sabbagh; V.A. Soukhanovskii; D. Stutman; D.W. Swain; J.B. Wilgen; S.J. Zweben; W.M. Davis; D.A. Gates; D.W. Johnson; R. Kaita; H.W. Kugel; D. Mastrovito; S. Medley; J.E. Menard; D. Mueller; M. Ono; F. Paoletti; S.J. Paul; Y-K.M. Peng; R. Raman; P.G. Roney; A.L. Roquemore; C.H. Skinner; E.J. Synakowski; G. Taylor; the NSTX Team

    2003-01-09

    Edge parameters play a critical role in H-mode (high-confinement mode) access, which is a key component of plasma discharge optimization in present-day toroidal confinement experiments and the design of next-generation devices. Because the edge magnetic topology of a spherical torus (ST) differs from a conventional aspect ratio tokamak, H-modes in STs exhibit important differences compared with tokamaks. The dependence of the NSTX (National Spherical Torus Experiment) edge plasma on heating power, including the L-H transition requirements and the occurrence of edge-localized modes (ELMs), and on divertor configuration is quantified. Comparisons between good L-modes (low-confinement modes) and H-modes show greater differences in the ion channel than the electron channel. The threshold power for the H-mode transition in NSTX is generally above the predictions of a recent ITER (International Thermonuclear Experimental Reactor) scaling. Correlations of transition and ELM phenomena with turbulent fluctuations revealed by Gas Puff Imaging (GPI) and reflectometry are observed. In both single-null and double-null divertor discharges, the density peaks off-axis, sometimes developing prominent ''ears'' which can be sustained for many energy confinement times, tau subscript ''E'', in the absence of ELMs. A wide variety of ELM behavior is observed, and ELM characteristics depend on configuration and fueling.

  7. MAJOR-MERGER GALAXY PAIRS IN THE COSMOS FIELD-MASS-DEPENDENT MERGER RATE EVOLUTION SINCE z = 1

    SciTech Connect

    Xu, C. Kevin; Zhao, Yinghe; Gao, Y.; Scoville, N.; Capak, P.; Drory, N.

    2012-03-10

    We present results of a statistical study of the cosmic evolution of the mass-dependent major-merger rate since z = 1. A stellar mass limited sample of close major-merger pairs (the CPAIR sample) was selected from the archive of the COSMOS survey. Pair fractions at different redshifts derived using the CPAIR sample and a local K-band-selected pair sample show no significant variations with stellar mass. The pair fraction exhibits moderately strong cosmic evolution, with the best-fitting function of f{sub pair} = 10{sup -1.88({+-}0.03)}(1 + z){sup 2.2({+-}0.2)}. The best-fitting function for the merger rate is R{sub mg} (Gyr{sup -1}) = 0.053 Multiplication-Sign (M{sub star}/10{sup 10.7} M{sub Sun} ){sup 0.3}(1 + z){sup 2.2}/(1 + z/8). This rate implies that galaxies of M{sub star} {approx} 10{sup 10}-10{sup 11.5} M{sub Sun} have undergone {approx}0.5-1.5 major mergers since z = 1. Our results show that, for massive galaxies (M{sub star} {>=} 10{sup 10.5} M{sub Sun }) at z {<=} 1, major mergers involving star-forming galaxies (i.e., wet and mixed mergers) can account for the formation of both ellipticals and red quiescent galaxies (RQGs). On the other hand, major mergers cannot be responsible for the formation of most low mass ellipticals and RQGs of M{sub star} {approx}< 10{sup 10.3} M{sub Sun }. Our quantitative estimates indicate that major mergers have significant impact on the stellar mass assembly of the most massive galaxies (M{sub star} {>=} 10{sup 11.3} M{sub Sun }), but for less massive galaxies the stellar mass assembly is dominated by the star formation. Comparison with the mass-dependent (ultra)luminous infrared galaxies ((U)LIRG) rates suggests that the frequency of major-merger events is comparable to or higher than that of (U)LIRGs.

  8. A configuration dependent muscle model for the myoelectric control of a transfemoral prosthesis.

    PubMed

    Hoover, Carl D; Fite, Kevin B

    2011-01-01

    This paper presents the development of a torque-based myoelectric impedance controller for an active-knee transfemoral prosthesis. An anthropomorphically inspired agonist-antagonist impedance controller studied in a myoelectric elbow prosthesis is adapted for the knee joint. To parameterize the controller, regression analysis was applied to a recently updated lower-extremity neuromuscular simulation model that provides estimates of knee torque as a function of knee angle and neural activation. Initial results using a constant moment arm suggest physically unreasonable parameters and poor model performance, but the inclusion of an angle-dependent moment arm in the reduced-order muscle model enables good correlation with the high-order neuromuscular model. The resulting limb controller is tested using a 1-DOF active knee prosthesis donned by a non-amputee subject with an able-bodied adapter. Initial treadmill walking tests demonstrate the potential of this controller to enable effective myoelectric control of the prosthetic limb. PMID:22275678

  9. Time-Dependent Configuration Interaction Approach for Multielectron System Confined in Two-Dimensional Quantum Dot

    NASA Astrophysics Data System (ADS)

    Okunishi, Takuma; Clark, Richard; Takeda, Kyozaburo; Kusakabe, Koichi; Tomita, Norikazu

    2013-02-01

    We extend the static multireference description (resonant unrestricted Hartree-Fock) to a dynamical system in order to include the correlation effect dynamically. The resulting time-dependent (TD) Schrödinger equation is simplified into the time-developed rate equation (TD-CI), where the TD external field \\hatH‧(t) is taken into account directly in the Hamiltonian without any approximations. This TD-CI approach also has an advantage in that it takes into account the electron correlation by narrowing down the number of employed Slater determinants. We apply our TD-CI approach to the case of two electrons confined in the square quantum dot (QD) having the spin singlet multiplicity, and study theoretically the spatial and temporal fluctuation of the two-electron ground state under photon injection and pulse field application.

  10. Study of spin-dependent masses and configuration mixings in heavy quarkonia and hybrids using lattice nonrelativistic quantum chromodynamics

    NASA Astrophysics Data System (ADS)

    Burch, Tommy

    While we may know the overall quantum numbers of a given meson state and that such a state is necessarily a color singlet, we do not know a priori the relative spin and color alignments of the constituents: the quarks, antiquarks, and gluons. The overall meson wavefunction may have contributions from different spin-color configurations: one where the quark and antiquark alone account for the spin of the meson; or another where a gluon excitation also contributes to the total spin (a hybrid state), while helping to form the color singlet. The determination of the relative contributions of each these configurations to the overall meson state is the focus of this work. We use the lattice formulation of quantum chromodynamics (QCD) and we restrict our analysis to the limit of heavy quark masses. We are therefore able to use a non-relativistic approximation for the quark and antiquark Hamiltonians (NRQCD). This provides the additional separation of the spin- and orbital-angular-momentum degrees of freedom of the quarks. We therefore have a clear separation of basis states where the meson spin is carried by only the quark and antiquark spins, their relative orbital motion, or a combination of the two; and also the state where a gluon excitation is needed, along with the quark and antiquark, to form the correct quantum numbers. Using only the static and kinetic terms of the heavy-quark Hamiltonian we create meson-like correlators with the same quantum numbers, but with different color-spin configurations. From these correlators we extract the masses and amplitudes which form the basis of a two-state system. We then apply the lowest-order spin-dependent interaction at various intermediate time slices to form correlators between different configurations. From these "mixed" correlators we extract the off-diagonal matrix elements of our two-state Hamiltonian. Diagonalizing this Hamiltonian, we find the relative contribution of each spin-color configuration to the true heavy

  11. Dependence of the length of solar filament threads on the magnetic configuration

    NASA Astrophysics Data System (ADS)

    Zhou, Yu-Hao; Chen, Peng-Fei; Zhang, Qing-Min; Fang, Cheng

    2014-05-01

    High-resolution Hα observations indicate that filaments consist of an assembly of thin threads. In quiescent filaments, the threads are generally short, whereas in active region filaments, the threads are generally long. In order to explain these observational features, we performed one-dimensional radiative hydrodynamic simulations of filament formation along a dipped magnetic flux tube in the framework of the chromospheric evaporation-coronal condensation model. The geometry of a dipped magnetic flux tube is characterized by three parameters, i.e., the depth (D), the half-width (w) and the altitude (h) of the magnetic dip. A survey of the parameters in numerical simulations shows that when allowing the filament thread to grow in 5 days, the maximum length (Lth) of the filament thread increases linearly with w, and decreases linearly with D and h. The dependence is fitted into a linear function Lth = 0.84w - 0.88D - 2.78h+17.31(Mm). Such a relation can qualitatively explain why quiescent filaments have shorter threads and active region filaments have longer threads.

  12. Higgs Boson Pair Production in Gluon Fusion at Next-to-Leading Order with Full Top-Quark Mass Dependence

    NASA Astrophysics Data System (ADS)

    Borowka, S.; Greiner, N.; Heinrich, G.; Jones, S. P.; Kerner, M.; Schlenk, J.; Schubert, U.; Zirke, T.

    2016-07-01

    We present the calculation of the cross section and invariant mass distribution for Higgs boson pair production in gluon fusion at next-to-leading order (NLO) in QCD. Top-quark masses are fully taken into account throughout the calculation. The virtual two-loop amplitude has been generated using an extension of the program GoSam supplemented with an interface to Reduze for the integral reduction. The occurring integrals have been calculated numerically using the program SecDec. Our results, including the full top-quark mass dependence for the first time, allow us to assess the validity of various approximations proposed in the literature, which we also recalculate. We find substantial deviations between the NLO result and the different approximations, which emphasizes the importance of including the full top-quark mass dependence at NLO.

  13. Higgs Boson Pair Production in Gluon Fusion at Next-to-Leading Order with Full Top-Quark Mass Dependence.

    PubMed

    Borowka, S; Greiner, N; Heinrich, G; Jones, S P; Kerner, M; Schlenk, J; Schubert, U; Zirke, T

    2016-07-01

    We present the calculation of the cross section and invariant mass distribution for Higgs boson pair production in gluon fusion at next-to-leading order (NLO) in QCD. Top-quark masses are fully taken into account throughout the calculation. The virtual two-loop amplitude has been generated using an extension of the program GoSam supplemented with an interface to Reduze for the integral reduction. The occurring integrals have been calculated numerically using the program SecDec. Our results, including the full top-quark mass dependence for the first time, allow us to assess the validity of various approximations proposed in the literature, which we also recalculate. We find substantial deviations between the NLO result and the different approximations, which emphasizes the importance of including the full top-quark mass dependence at NLO. PMID:27419563

  14. Erythrocyte sodium-lithium countertransport and blood pressure in identical twin pairs discordant for insulin dependent diabetes.

    PubMed Central

    Hardman, T. C.; Dubrey, S. W.; Leslie, D. G.; Hafiz, M.; Noble, M. I.; Lant, A. F.

    1992-01-01

    OBJECTIVE--To investigate whether insulin dependent diabetes is responsible for the abnormal behaviour of the carrier in sodium-lithium countertransport and whether the diabetic state is associated with rise in blood pressure. DESIGN--Case-control study. SETTING--London teaching hospital. SUBJECTS--44 twin pairs discordant for insulin dependent diabetes living in United Kingdom and 44 healthy control subjects matched for age, sex, and body mass index. None of the twin pairs or the controls had evidence of microalbuminuria. MAIN OUTCOME MEASURES--Sodium-lithium countertransport activity in erythrocytes and arterial blood pressure. RESULTS--The mean (95% confidence interval) sodium-lithium countertransport activity (mmol Li per litre of red blood cells per h) of the diabetic twins (0.291 (0.244 to 0.338)) was similar to that of their non-diabetic cotwins (0.247 (0.204 to 0.290)); both values were significantly higher than that of the controls (0.187 (0.157 to 0.216); p < 0.05). In addition, systolic blood pressure was higher in those twins with diabetes (127 (122 to 133) mm Hg) than in the non-diabetic cotwins (122 (117 to 127) mm Hg; p < 0.01). There were no significant differences in mean diastolic blood pressure between any of the groups studied. CONCLUSIONS--The raised erythrocyte sodium-lithium countertransport activity in the diabetic twins compared with the controls seems to be inherited rather than a consequence of overt diabetes. The higher systolic blood pressure in diabetic twins than non-diabetic cotwins indicates that insulin dependent diabetes does exert a small influence on systolic blood pressure. PMID:1392822

  15. Strong domain configuration dependence of the nonlinear dielectric response in (K,Na)NbO{sub 3}-based ceramics

    SciTech Connect

    Huan, Yu; Wang, Xiaohui Li, Longtu; Koruza, Jurij

    2015-11-16

    The nonlinear dielectric response in (Na{sub 0.52}K{sub 0.4425}Li{sub 0.0375})(Nb{sub 0.92−x}Ta{sub x}Sb{sub 0.08})O{sub 3} ceramics with different amounts of Ta was measured using subcoercive electric fields and quantified by the Rayleigh model. The irreversible extrinsic contribution, mainly caused by the irreversible domain wall translation, was strongly dependent on the domain configuration. The irreversible extrinsic contributions remained approximately the same within the single-phase regions, either orthorhombic or tetragonal, due to the similar domain morphology. However, in the polymorphic phase transition region, the domain wall density was increased by minimized domain size, as observed by transmission electron microscopy. This resulted in constrained domain wall motion due to self-clamping and reduced the irreversible extrinsic contribution.

  16. Evidence for a Mass Dependent Forward-Backward Asymmetry in Top Quark Pair Production

    SciTech Connect

    Aaltonen, T.; Alvarez Gonzalez, B.; Amerio, S.; Amidei, D.; Anastassov, A.; Annovi, A.; Antos, J.; Apollinari, G.; Appel, J.A.; Apresyan, A.; Arisawa, T.; /Waseda U. /Dubna, JINR

    2011-01-01

    We present a new measurement of the inclusive forward-backward t{bar t} production asymmetry and its rapidity and mass dependence. The measurements are performed with data corresponding to an integrated luminosity of 5.3 fb{sup -1} of p{bar p} collisions at {radical}s = 1.96 TeV, recorded with the CDF II Detector at the Fermilab Tevatron. Significant inclusive asymmetries are observed in both the laboratory frame and the t{bar t} rest frame, and in both cases are found to be consistent with CP conservation under interchange of t and {bar t}. In the t{bar t} rest frame, the asymmetry is observed to increase with the t{bar t} rapidity difference, {Delta}y, and with the invariant mass M{sub t{bar t}} of the t{bar t} system. Fully corrected parton-level asymmetries are derived in two regions of each variable, and the asymmetry is found to be most significant at large {Delta}y and M{sub t{bar t}}. For M{sub t{bar t}} {ge} 450 GeV/c{sup 2}, the parton-level asymmetry in the t{bar t} rest frame is A{sup t{bar t}} = 0.475 {+-} 0.114 compared to a next-to-leading order QCD prediction of 0.088 {+-} 0.013.

  17. Molecular wave function and effective adiabatic potentials calculated by extended multi-configuration time-dependent Hartree-Fock method

    NASA Astrophysics Data System (ADS)

    Kato, Tsuyoshi; Ide, Yoshihiro; Yamanouchi, Kaoru

    2015-12-01

    We first calculate the ground-state molecular wave function of 1D model H2 molecule by solving the coupled equations of motion formulated in the extended multi-configuration time-dependent Hartree-Fock (MCTDHF) method by the imaginary time propagation. From the comparisons with the results obtained by the Born-Huang (BH) expansion method as well as with the exact wave function, we observe that the memory size required in the extended MCTDHF method is about two orders of magnitude smaller than in the BH expansion method to achieve the same accuracy for the total energy. Second, in order to provide a theoretical means to understand dynamical behavior of the wave function, we propose to define effective adiabatic potential functions and compare them with the conventional adiabatic electronic potentials, although the notion of the adiabatic potentials is not used in the extended MCTDHF approach. From the comparison, we conclude that by calculating the effective potentials we may be able to predict the energy differences among electronic states even for a time-dependent system, e.g., time-dependent excitation energies, which would be difficult to be estimated within the BH expansion approach.

  18. Molecular wave function and effective adiabatic potentials calculated by extended multi-configuration time-dependent Hartree-Fock method

    SciTech Connect

    Kato, Tsuyoshi; Ide, Yoshihiro; Yamanouchi, Kaoru

    2015-12-31

    We first calculate the ground-state molecular wave function of 1D model H{sub 2} molecule by solving the coupled equations of motion formulated in the extended multi-configuration time-dependent Hartree-Fock (MCTDHF) method by the imaginary time propagation. From the comparisons with the results obtained by the Born-Huang (BH) expansion method as well as with the exact wave function, we observe that the memory size required in the extended MCTDHF method is about two orders of magnitude smaller than in the BH expansion method to achieve the same accuracy for the total energy. Second, in order to provide a theoretical means to understand dynamical behavior of the wave function, we propose to define effective adiabatic potential functions and compare them with the conventional adiabatic electronic potentials, although the notion of the adiabatic potentials is not used in the extended MCTDHF approach. From the comparison, we conclude that by calculating the effective potentials we may be able to predict the energy differences among electronic states even for a time-dependent system, e.g., time-dependent excitation energies, which would be difficult to be estimated within the BH expansion approach.

  19. Differential Stabilities and Sequence-Dependent Base Pair Opening Dynamics of Watson–Crick Base Pairs with 5-Hydroxymethylcytosine, 5-Formylcytosine, or 5-Carboxylcytosine

    PubMed Central

    2016-01-01

    5-Hydroxymethylcytosine (5hmC), 5-formylcytosine (5fC), and 5-carboxylcytosine (5caC) form during active demethylation of 5-methylcytosine (5mC) and are implicated in epigenetic regulation of the genome. They are differentially processed by thymine DNA glycosylase (TDG), an enzyme involved in active demethylation of 5mC. Three modified Dickerson–Drew dodecamer (DDD) sequences, amenable to crystallographic and spectroscopic analyses and containing the 5′-CG-3′ sequence associated with genomic cytosine methylation, containing 5hmC, 5fC, or 5caC placed site-specifically into the 5′-T8X9G10-3′ sequence of the DDD, were compared. The presence of 5caC at the X9 base increased the stability of the DDD, whereas 5hmC or 5fC did not. Both 5hmC and 5fC increased imino proton exchange rates and calculated rate constants for base pair opening at the neighboring base pair A5:T8, whereas 5caC did not. At the oxidized base pair G4:X9, 5fC exhibited an increase in the imino proton exchange rate and the calculated kop. In all cases, minimal effects to imino proton exchange rates occurred at the neighboring base pair C3:G10. No evidence was observed for imino tautomerization, accompanied by wobble base pairing, for 5hmC, 5fC, or 5caC when positioned at base pair G4:X9; each favored Watson–Crick base pairing. However, both 5fC and 5caC exhibited intranucleobase hydrogen bonding between their formyl or carboxyl oxygens, respectively, and the adjacent cytosine N4 exocyclic amines. The lesion-specific differences observed in the DDD may be implicated in recognition of 5hmC, 5fC, or 5caC in DNA by TDG. However, they do not correlate with differential excision of 5hmC, 5fC, or 5caC by TDG, which may be mediated by differences in transition states of the enzyme-bound complexes. PMID:25632825

  20. Time-dependent absorption of very high-energy gamma-rays from the Galactic center by pair-production

    SciTech Connect

    Abramowski, Attila; Horns, Dieter; Ripken, Joachim; Gillessen, Stefan; Eldik, Christopher van

    2008-12-24

    Very high energy (VHE) gamma-rays have been detected from the direction of the Galactic center. The H.E.S.S. Cherenkov telescopes have located this {gamma}-ray source with a preliminary position uncertainty of 8.5'' per axis (6'' statistic+6'' sytematic per axis). Within the uncertainty region several possible counterpart candidates exist: the Super Massive Black Hole Sgr A*, the Pulsar Wind Nebula candidate G359.95-0.04, the Low Mass X-Ray Binary-system J174540.0-290031, the stellar cluster IRS 13, as well as self-annihilating dark matter. It is experimentally very challenging to further improve the positional accuracy in this energy range and therefore, it may not be possible to clearly associate one of the counterpart candidates with the VHE-source. Here, we present a new method to investigate a possible link of the VHE-source with the near environment of Sgr A*(within approximately 1000 Schwarzschild radii). This method uses the time- and energy-dependent effect of absorption of VHE {gamma}-rays by pair-production (in the following named pair-eclipse) with low-energy photons of stars closely orbiting the SMBH Sgr A*.

  1. Schwinger pair production in space- and time-dependent electric fields: Relating the Wigner formalism to quantum kinetic theory

    SciTech Connect

    Hebenstreit, F.; Alkofer, R.; Gies, H.

    2010-11-15

    The nonperturbative electron-positron pair production (Schwinger effect) is considered for space- and time-dependent electric fields E-vector(x-vector,t). Based on the Dirac-Heisenberg-Wigner formalism, we derive a system of partial differential equations of infinite order for the 16 irreducible components of the Wigner function. In the limit of spatially homogeneous fields the Vlasov equation of quantum kinetic theory is rediscovered. It is shown that the quantum kinetic formalism can be exactly solved in the case of a constant electric field E(t)=E{sub 0} and the Sauter-type electric field E(t)=E{sub 0}sech{sup 2}(t/{tau}). These analytic solutions translate into corresponding expressions within the Dirac-Heisenberg-Wigner formalism and allow to discuss the effect of higher derivatives. We observe that spatial field variations typically exert a strong influence on the components of the Wigner function for large momenta or for late times.

  2. Electron hole pair mediated vibrational excitation in CO scattering from Au(111): Incidence energy and surface temperature dependence

    SciTech Connect

    Shirhatti, Pranav R.; Werdecker, Jörn; Golibrzuch, Kai; Wodtke, Alec M.; Bartels, Christof

    2014-09-28

    We investigated the translational incidence energy (E{sub i}) and surface temperature (T{sub s}) dependence of CO vibrational excitation upon scattering from a clean Au(111) surface. We report absolute v = 0 → 1 excitation probabilities for E{sub i} between 0.16 and 0.84 eV and T{sub s} between 473 and 973 K. This is now only the second collision system where such comprehensive measurements are available – the first is NO on Au(111). For CO on Au(111), vibrational excitation occurs via direct inelastic scattering through electron hole pair mediated energy transfer – it is enhanced by incidence translation and the electronically non-adiabatic coupling is about 5 times weaker than in NO scattering from Au(111). Vibrational excitation via the trapping desorption channel dominates at E{sub i} = 0.16 eV and quickly disappears at higher E{sub i}.

  3. Contribution of a luminance-dependent S-cone mechanism to non-assimilative color spreading in the watercolor configuration

    PubMed Central

    Kimura, Eiji; Kuroki, Mikako

    2014-01-01

    In the watercolor configuration composed of wavy double contours, both assimilative and non-assimilative color spreading have been demonstrated depending on the luminance conditions of the inner and outer contours (IC and OC, respectively). This study investigated how the induced color in the watercolor configuration was modulated by combinations of the IC and the OC color, particularly addressing non-assimilative color spreading. In two experiments, the IC color was fixed to a certain color and combined with various colors selected from a hue circle centered at the background white color. Color spreading was quantified with a chromatic cancelation technique. Results showed that both the magnitude and the apparent hue of the color spreading were largely changed with the luminance condition. When the IC contrast (Weber contrast of the IC to the background luminance) was smaller in size than the OC contrast (higher IC luminance condition), the color spreading was assimilative. When the luminance condition was reversed and the IC contrast was greater than the OC contrast (lower IC luminance condition), the color spreading was non-assimilative and yellowish. When the color spreading was analyzed in terms of cone-opponent excitations, the results were consistent with the interpretation that the color spreading is explainable by a combination of chromatic diffusion from the IC and chromatically opponent induction from the OC. The color spreading in the higher IC luminance condition mainly reflected the chromatic diffusion by both (L–M) and S cone-opponent mechanisms. The non-assimilative color spreading in the lower IC luminance condition mostly reflected S-cone mediated opponent induction and the contribution of −S inducing mechanisms was differentially large. These findings provided several constraints on possible visual mechanisms underlying the watercolor effect. PMID:25538602

  4. Contribution of a luminance-dependent S-cone mechanism to non-assimilative color spreading in the watercolor configuration.

    PubMed

    Kimura, Eiji; Kuroki, Mikako

    2014-01-01

    In the watercolor configuration composed of wavy double contours, both assimilative and non-assimilative color spreading have been demonstrated depending on the luminance conditions of the inner and outer contours (IC and OC, respectively). This study investigated how the induced color in the watercolor configuration was modulated by combinations of the IC and the OC color, particularly addressing non-assimilative color spreading. In two experiments, the IC color was fixed to a certain color and combined with various colors selected from a hue circle centered at the background white color. Color spreading was quantified with a chromatic cancelation technique. Results showed that both the magnitude and the apparent hue of the color spreading were largely changed with the luminance condition. When the IC contrast (Weber contrast of the IC to the background luminance) was smaller in size than the OC contrast (higher IC luminance condition), the color spreading was assimilative. When the luminance condition was reversed and the IC contrast was greater than the OC contrast (lower IC luminance condition), the color spreading was non-assimilative and yellowish. When the color spreading was analyzed in terms of cone-opponent excitations, the results were consistent with the interpretation that the color spreading is explainable by a combination of chromatic diffusion from the IC and chromatically opponent induction from the OC. The color spreading in the higher IC luminance condition mainly reflected the chromatic diffusion by both (L-M) and S cone-opponent mechanisms. The non-assimilative color spreading in the lower IC luminance condition mostly reflected S-cone mediated opponent induction and the contribution of -S inducing mechanisms was differentially large. These findings provided several constraints on possible visual mechanisms underlying the watercolor effect. PMID:25538602

  5. Paired-Pulse Inhibition in the Auditory Cortex in Parkinson's Disease and Its Dependence on Clinical Characteristics of the Patients

    PubMed Central

    Lukhanina, Elena; Berezetskaya, Natalia; Karaban, Irina

    2011-01-01

    We aimed to determine the value of the paired-pulse inhibition (PPI) in the auditory cortex in patients with Parkinson's disease (PD) and analyze its dependence on clinical characteristics of the patients. The central (Cz) auditory evoked potentials were recorded in 58 patients with PD and 22 age-matched healthy subjects. PPI of the N1/P2 component was significantly (P < .001) reduced for interstimulus intervals 500, 700, and 900 ms in patients with PD compared to control subjects. The value of PPI correlated negatively with the age of the PD patients (P < .05), age of disease onset (P < .05), body bradykinesia score (P < .01), and positively with the Mini Mental State Examination (MMSE) cognitive score (P < .01). Negative correlation between value of PPI and the age of the healthy subjects (P < .05) was also observed. Thus, results show that cortical inhibitory processes are deficient in PD patients and that the brain's ability to carry out the postexcitatory inhibition is age-dependent. PMID:21052541

  6. Structure of Hydronium (H3O+)/Chloride (Cl-) Contact Ion Pairs in Aqueous Hydrochloric Acid Solution: A Zundel-like Local Configuration

    SciTech Connect

    Fulton, John L.; Balasubramanian, Mahalingam

    2010-09-15

    Details of the H3O+ and H2O structure in the first solvation shell about Cl- in aqueous HCl solutions are reported from x-ray absorption fine structure (XAFS) measurements. Results show increasing degrees of contact ion pairing between Cl- and H3O+ as the HCl concentration increases from 6.0 m, 10.0 m and finally 16.1 m HCl (concentrated acid). At the highest acid concentration there are on average, approximately 1.6 H3O+ ions and 4.2 H2O’s in the first shell about Cl-. The structure of the Cl-/H3O+ contact ion pair is distinctly different than that of the H2O structure about Cl-. The Cl-O bond length (2.98Å) for Cl-/H3O+ is approximately 0.16 Å shorter than the Cl-/H2O bond. The bridging proton resides at an intermediate position between Cl and O at 1.60 Å from the Cl- and approximately 1.37 Å from the O of the H3O+. The bridging-proton structure of this contact ion pair, [Cl-H-OH2], is similar to structure of the water Zundel ion, [H2O-H-OH2]+. In both cases there is a shortened Cl-O or O-O bond and the intervening proton bond distances are substantially longer than for the covalent bonds of either HCl or H2O. The results further our understanding of the interaction H3O+ with Cl- that is of interest to fundamental physical chemistry and that has consequences in biochemical, geochemical and atmospheric processes.

  7. Observation of Transverse Spin-Dependent Azimuthal Correlations of Charged Pion Pairs in p^{↑}+p at sqrt[s]=200  GeV.

    PubMed

    Adamczyk, L; Adkins, J K; Agakishiev, G; Aggarwal, M M; Ahammed, Z; Alekseev, I; Alford, J; Aparin, A; Arkhipkin, D; Aschenauer, E C; Averichev, G S; Banerjee, A; Bellwied, R; Bhasin, A; Bhati, A K; Bhattarai, P; Bielcik, J; Bielcikova, J; Bland, L C; Bordyuzhin, I G; Bouchet, J; Brandin, A V; Bunzarov, I; Burton, T P; Butterworth, J; Caines, H; Calderón de la Barca Sánchez, M; Campbell, J M; Cebra, D; Cervantes, M C; Chakaberia, I; Chaloupka, P; Chang, Z; Chattopadhyay, S; Chen, J H; Chen, X; Cheng, J; Cherney, M; Christie, W; Contin, G; Crawford, H J; Das, S; De Silva, L C; Debbe, R R; Dedovich, T G; Deng, J; Derevschikov, A A; di Ruzza, B; Didenko, L; Dilks, C; Dong, X; Drachenberg, J L; Draper, J E; Du, C M; Dunkelberger, L E; Dunlop, J C; Efimov, L G; Engelage, J; Eppley, G; Esha, R; Evdokimov, O; Eyser, O; Fatemi, R; Fazio, S; Federic, P; Fedorisin, J; Feng, Z; Filip, P; Fisyak, Y; Flores, C E; Fulek, L; Gagliardi, C A; Garand, D; Geurts, F; Gibson, A; Girard, M; Greiner, L; Grosnick, D; Gunarathne, D S; Guo, Y; Gupta, S; Gupta, A; Guryn, W; Hamad, A; Hamed, A; Haque, R; Harris, J W; He, L; Heppelmann, S; Heppelmann, S; Hirsch, A; Hoffmann, G W; Hofman, D J; Horvat, S; Huang, B; Huang, X; Huang, H Z; Huck, P; Humanic, T J; Igo, G; Jacobs, W W; Jang, H; Jiang, K; Judd, E G; Kabana, S; Kalinkin, D; Kang, K; Kauder, K; Ke, H W; Keane, D; Kechechyan, A; Khan, Z H; Kikola, D P; Kisel, I; Kisiel, A; Kochenda, L; Koetke, D D; Kollegger, T; Kosarzewski, L K; Kraishan, A F; Kravtsov, P; Krueger, K; Kulakov, I; Kumar, L; Kycia, R A; Lamont, M A C; Landgraf, J M; Landry, K D; Lauret, J; Lebedev, A; Lednicky, R; Lee, J H; Li, X; Li, C; Li, W; Li, Z M; Li, Y; Li, X; Lisa, M A; Liu, F; Ljubicic, T; Llope, W J; Lomnitz, M; Longacre, R S; Luo, X; Ma, Y G; Ma, G L; Ma, L; Ma, R; Magdy, N; Majka, R; Manion, A; Margetis, S; Markert, C; Masui, H; Matis, H S; McDonald, D; Meehan, K; Minaev, N G; Mioduszewski, S; Mohanty, B; Mondal, M M; Morozov, D; Mustafa, M K; Nandi, B K; Nasim, Md; Nayak, T K; Nigmatkulov, G; Nogach, L V; Noh, S Y; Novak, J; Nurushev, S B; Odyniec, G; Ogawa, A; Oh, K; Okorokov, V; Olvitt, D; Page, B S; Pak, R; Pan, Y X; Pandit, Y; Panebratsev, Y; Pawlik, B; Pei, H; Perkins, C; Peterson, A; Pile, P; Planinic, M; Pluta, J; Poljak, N; Poniatowska, K; Porter, J; Posik, M; Poskanzer, A M; Pruthi, N K; Putschke, J; Qiu, H; Quintero, A; Ramachandran, S; Raniwala, R; Raniwala, S; Ray, R L; Ritter, H G; Roberts, J B; Rogachevskiy, O V; Romero, J L; Roy, A; Ruan, L; Rusnak, J; Rusnakova, O; Sahoo, N R; Sahu, P K; Sakrejda, I; Salur, S; Sandweiss, J; Sarkar, A; Schambach, J; Scharenberg, R P; Schmah, A M; Schmidke, W B; Schmitz, N; Seger, J; Seyboth, P; Shah, N; Shahaliev, E; Shanmuganathan, P V; Shao, M; Sharma, M K; Sharma, B; Shen, W Q; Shi, S S; Shou, Q Y; Sichtermann, E P; Sikora, R; Simko, M; Skoby, M J; Smirnov, D; Smirnov, N; Song, L; Sorensen, P; Spinka, H M; Srivastava, B; Stanislaus, T D S; Stepanov, M; Stock, R; Strikhanov, M; Stringfellow, B; Sumbera, M; Summa, B; Sun, X; Sun, Z; Sun, X M; Sun, Y; Surrow, B; Svirida, N; Szelezniak, M A; Tang, A H; Tang, Z; Tarnowsky, T; Tawfik, A N; Thomas, J H; Timmins, A R; Tlusty, D; Tokarev, M; Trentalange, S; Tribble, R E; Tribedy, P; Tripathy, S K; Trzeciak, B A; Tsai, O D; Ullrich, T; Underwood, D G; Upsal, I; Van Buren, G; van Nieuwenhuizen, G; Vandenbroucke, M; Varma, R; Vasiliev, A N; Vertesi, R; Videbæk, F; Viyogi, Y P; Vokal, S; Voloshin, S A; Vossen, A; Wang, G; Wang, Y; Wang, F; Wang, Y; Wang, H; Wang, J S; Webb, J C; Webb, G; Wen, L; Westfall, G D; Wieman, H; Wissink, S W; Witt, R; Wu, Y F; Xiao, Z G; Xie, W; Xin, K; Xu, Q H; Xu, Z; Xu, H; Xu, N; Xu, Y F; Yang, Q; Yang, Y; Yang, S; Yang, Y; Yang, C; Ye, Z; Yepes, P; Yi, L; Yip, K; Yoo, I-K; Yu, N; Zbroszczyk, H; Zha, W; Zhang, X P; Zhang, J; Zhang, Y; Zhang, J; Zhang, J B; Zhang, S; Zhang, Z; Zhao, J; Zhong, C; Zhou, L; Zhu, X; Zoulkarneeva, Y; Zyzak, M

    2015-12-11

    We report the observation of transverse polarization-dependent azimuthal correlations in charged pion pair production with the STAR experiment in p^{↑}+p collisions at RHIC. These correlations directly probe quark transversity distributions. We measure signals in excess of 5 standard deviations at high transverse momenta, at high pseudorapidities η>0.5, and for pair masses around the mass of the ρ meson. This is the first direct transversity measurement in p+p collisions. PMID:26705627

  8. Observation of Transverse Spin-Dependent Azimuthal Correlations of Charged Pion Pairs in p↑+p at √{s }=200 GeV

    NASA Astrophysics Data System (ADS)

    Adamczyk, L.; Adkins, J. K.; Agakishiev, G.; Aggarwal, M. M.; Ahammed, Z.; Alekseev, I.; Alford, J.; Aparin, A.; Arkhipkin, D.; Aschenauer, E. C.; Averichev, G. S.; Banerjee, A.; Bellwied, R.; Bhasin, A.; Bhati, A. K.; Bhattarai, P.; Bielcik, J.; Bielcikova, J.; Bland, L. C.; Bordyuzhin, I. G.; Bouchet, J.; Brandin, A. V.; Bunzarov, I.; Burton, T. P.; Butterworth, J.; Caines, H.; Calderón de la Barca Sánchez, M.; Campbell, J. M.; Cebra, D.; Cervantes, M. C.; Chakaberia, I.; Chaloupka, P.; Chang, Z.; Chattopadhyay, S.; Chen, J. H.; Chen, X.; Cheng, J.; Cherney, M.; Christie, W.; Contin, G.; Crawford, H. J.; Das, S.; De Silva, L. C.; Debbe, R. R.; Dedovich, T. G.; Deng, J.; Derevschikov, A. A.; di Ruzza, B.; Didenko, L.; Dilks, C.; Dong, X.; Drachenberg, J. L.; Draper, J. E.; Du, C. M.; Dunkelberger, L. E.; Dunlop, J. C.; Efimov, L. G.; Engelage, J.; Eppley, G.; Esha, R.; Evdokimov, O.; Eyser, O.; Fatemi, R.; Fazio, S.; Federic, P.; Fedorisin, J.; Feng, Z.; Filip, P.; Fisyak, Y.; Flores, C. E.; Fulek, L.; Gagliardi, C. A.; Garand, D.; Geurts, F.; Gibson, A.; Girard, M.; Greiner, L.; Grosnick, D.; Gunarathne, D. S.; Guo, Y.; Gupta, S.; Gupta, A.; Guryn, W.; Hamad, A.; Hamed, A.; Haque, R.; Harris, J. W.; He, L.; Heppelmann, S.; Heppelmann, S.; Hirsch, A.; Hoffmann, G. W.; Hofman, D. J.; Horvat, S.; Huang, B.; Huang, X.; Huang, H. Z.; Huck, P.; Humanic, T. J.; Igo, G.; Jacobs, W. W.; Jang, H.; Jiang, K.; Judd, E. G.; Kabana, S.; Kalinkin, D.; Kang, K.; Kauder, K.; Ke, H. W.; Keane, D.; Kechechyan, A.; Khan, Z. H.; Kikola, D. P.; Kisel, I.; Kisiel, A.; Kochenda, L.; Koetke, D. D.; Kollegger, T.; Kosarzewski, L. K.; Kraishan, A. F.; Kravtsov, P.; Krueger, K.; Kulakov, I.; Kumar, L.; Kycia, R. A.; Lamont, M. A. C.; Landgraf, J. M.; Landry, K. D.; Lauret, J.; Lebedev, A.; Lednicky, R.; Lee, J. H.; Li, X.; Li, C.; Li, W.; Li, Z. M.; Li, Y.; Li, X.; Lisa, M. A.; Liu, F.; Ljubicic, T.; Llope, W. J.; Lomnitz, M.; Longacre, R. S.; Luo, X.; Ma, Y. G.; Ma, G. L.; Ma, L.; Ma, R.; Magdy, N.; Majka, R.; Manion, A.; Margetis, S.; Markert, C.; Masui, H.; Matis, H. S.; McDonald, D.; Meehan, K.; Minaev, N. G.; Mioduszewski, S.; Mohanty, B.; Mondal, M. M.; Morozov, D.; Mustafa, M. K.; Nandi, B. K.; Nasim, Md.; Nayak, T. K.; Nigmatkulov, G.; Nogach, L. V.; Noh, S. Y.; Novak, J.; Nurushev, S. B.; Odyniec, G.; Ogawa, A.; Oh, K.; Okorokov, V.; Olvitt, D.; Page, B. S.; Pak, R.; Pan, Y. X.; Pandit, Y.; Panebratsev, Y.; Pawlik, B.; Pei, H.; Perkins, C.; Peterson, A.; Pile, P.; Planinic, M.; Pluta, J.; Poljak, N.; Poniatowska, K.; Porter, J.; Posik, M.; Poskanzer, A. M.; Pruthi, N. K.; Putschke, J.; Qiu, H.; Quintero, A.; Ramachandran, S.; Raniwala, R.; Raniwala, S.; Ray, R. L.; Ritter, H. G.; Roberts, J. B.; Rogachevskiy, O. V.; Romero, J. L.; Roy, A.; Ruan, L.; Rusnak, J.; Rusnakova, O.; Sahoo, N. R.; Sahu, P. K.; Sakrejda, I.; Salur, S.; Sandweiss, J.; Sarkar, A.; Schambach, J.; Scharenberg, R. P.; Schmah, A. M.; Schmidke, W. B.; Schmitz, N.; Seger, J.; Seyboth, P.; Shah, N.; Shahaliev, E.; Shanmuganathan, P. V.; Shao, M.; Sharma, M. K.; Sharma, B.; Shen, W. Q.; Shi, S. S.; Shou, Q. Y.; Sichtermann, E. P.; Sikora, R.; Simko, M.; Skoby, M. J.; Smirnov, D.; Smirnov, N.; Song, L.; Sorensen, P.; Spinka, H. M.; Srivastava, B.; Stanislaus, T. D. S.; Stepanov, M.; Stock, R.; Strikhanov, M.; Stringfellow, B.; Sumbera, M.; Summa, B.; Sun, X.; Sun, Z.; Sun, X. M.; Sun, Y.; Surrow, B.; Svirida, N.; Szelezniak, M. A.; Tang, A. H.; Tang, Z.; Tarnowsky, T.; Tawfik, A. N.; Thomas, J. H.; Timmins, A. R.; Tlusty, D.; Tokarev, M.; Trentalange, S.; Tribble, R. E.; Tribedy, P.; Tripathy, S. K.; Trzeciak, B. A.; Tsai, O. D.; Ullrich, T.; Underwood, D. G.; Upsal, I.; Van Buren, G.; van Nieuwenhuizen, G.; Vandenbroucke, M.; Varma, R.; Vasiliev, A. N.; Vertesi, R.; Videbæk, F.; Viyogi, Y. P.; Vokal, S.; Voloshin, S. A.; Vossen, A.; Wang, G.; Wang, Y.; Wang, F.; Wang, Y.; Wang, H.; Wang, J. S.; Webb, J. C.; Webb, G.; Wen, L.; Westfall, G. D.; Wieman, H.; Wissink, S. W.; Witt, R.; Wu, Y. F.; Xiao, Z. G.; Xie, W.; Xin, K.; Xu, Q. H.; Xu, Z.; Xu, H.; Xu, N.; Xu, Y. F.; Yang, Q.; Yang, Y.; Yang, S.; Yang, Y.; Yang, C.; Ye, Z.; Yepes, P.; Yi, L.; Yip, K.; Yoo, I.-K.; Yu, N.; Zbroszczyk, H.; Zha, W.; Zhang, X. P.; Zhang, J.; Zhang, Y.; Zhang, J.; Zhang, J. B.; Zhang, S.; Zhang, Z.; Zhao, J.; Zhong, C.; Zhou, L.; Zhu, X.; Zoulkarneeva, Y.; Zyzak, M.; STAR Collaboration

    2015-12-01

    We report the observation of transverse polarization-dependent azimuthal correlations in charged pion pair production with the STAR experiment in p↑+p collisions at RHIC. These correlations directly probe quark transversity distributions. We measure signals in excess of 5 standard deviations at high transverse momenta, at high pseudorapidities η >0.5 , and for pair masses around the mass of the ρ meson. This is the first direct transversity measurement in p +p collisions.

  9. Strong-field ionization rates of linear polyenes simulated with time-dependent configuration interaction with an absorbing potential

    SciTech Connect

    Krause, Pascal; Schlegel, H. Bernhard

    2014-11-07

    The strong field ionization rates for ethylene, trans 1,3-butadiene, and trans,trans 1,3,5-hexatriene have been calculated using time-dependent configuration interaction with single excitations and a complex absorbing potential (TDCIS-CAP). The calculations used the aug-cc-pVTZ basis set with a large set of diffuse functions (3 s, 2 p, 3 d, and 1 f) on each atom. The absorbing boundary was placed 3.5 times the van der Waals radius from each atom. The simulations employed a seven-cycle cosine squared pulse with a wavelength of 800 nm. Ionization rates were calculated for intensities ranging from 0.3 × 10{sup 14} W/cm{sup 2} to 3.5 × 10{sup 14} W/cm{sup 2}. Ionization rates along the molecular axis increased markedly with increasing conjugation length. By contrast, ionization rates perpendicular to the molecular axis were almost independent of the conjugation length.

  10. Using a pruned, nondirect product basis in conjunction with the multi-configuration time-dependent Hartree (MCTDH) method

    NASA Astrophysics Data System (ADS)

    Wodraszka, Robert; Carrington, Tucker

    2016-07-01

    In this paper, we propose a pruned, nondirect product multi-configuration time dependent Hartree (MCTDH) method for solving the Schrödinger equation. MCTDH uses optimized 1D basis functions, called single particle functions, but the size of the standard direct product MCTDH basis scales exponentially with D, the number of coordinates. We compare the pruned approach to standard MCTDH calculations for basis sizes small enough that the latter are possible and demonstrate that pruning the basis reduces the CPU cost of computing vibrational energy levels of acetonitrile (D = 12) by more than two orders of magnitude. Using the pruned method, it is possible to do calculations with larger bases, for which the cost of standard MCTDH calculations is prohibitive. Pruning the basis complicates the evaluation of matrix-vector products. In this paper, they are done term by term for a sum-of-products Hamiltonian. When no attempt is made to exploit the fact that matrices representing some of the factors of a term are identity matrices, one needs only to carefully constrain indices. In this paper, we develop new ideas that make it possible to further reduce the CPU time by exploiting identity matrices.

  11. Strong-field ionization rates of linear polyenes simulated with time-dependent configuration interaction with an absorbing potential.

    PubMed

    Krause, Pascal; Schlegel, H Bernhard

    2014-11-01

    The strong field ionization rates for ethylene, trans 1,3-butadiene, and trans,trans 1,3,5-hexatriene have been calculated using time-dependent configuration interaction with single excitations and a complex absorbing potential (TDCIS-CAP). The calculations used the aug-cc-pVTZ basis set with a large set of diffuse functions (3 s, 2 p, 3 d, and 1 f) on each atom. The absorbing boundary was placed 3.5 times the van der Waals radius from each atom. The simulations employed a seven-cycle cosine squared pulse with a wavelength of 800 nm. Ionization rates were calculated for intensities ranging from 0.3 × 10(14) W/cm(2) to 3.5 × 10(14) W/cm(2). Ionization rates along the molecular axis increased markedly with increasing conjugation length. By contrast, ionization rates perpendicular to the molecular axis were almost independent of the conjugation length. PMID:25381499

  12. Analytic derivative couplings for spin-flip configuration interaction singles and spin-flip time-dependent density functional theory

    SciTech Connect

    Zhang, Xing; Herbert, John M.

    2014-08-14

    We revisit the calculation of analytic derivative couplings for configuration interaction singles (CIS), and derive and implement these couplings for its spin-flip variant for the first time. Our algorithm is closely related to the CIS analytic energy gradient algorithm and should be straightforward to implement in any quantum chemistry code that has CIS analytic energy gradients. The additional cost of evaluating the derivative couplings is small in comparison to the cost of evaluating the gradients for the two electronic states in question. Incorporation of an exchange-correlation term provides an ad hoc extension of this formalism to time-dependent density functional theory within the Tamm-Dancoff approximation, without the need to invoke quadratic response theory or evaluate third derivatives of the exchange-correlation functional. Application to several different conical intersections in ethylene demonstrates that minimum-energy crossing points along conical seams can be located at substantially reduced cost when analytic derivative couplings are employed, as compared to use of a branching-plane updating algorithm that does not require these couplings. Application to H{sub 3} near its D{sub 3h} geometry demonstrates that correct topology is obtained in the vicinity of a conical intersection involving a degenerate ground state.

  13. Casimir dependence of transverse distribution of pairs produced from a strong constant chromo-electric background field

    SciTech Connect

    Cooper, Fred M; Mihaila, Bogdan; Dawson, John F

    2008-01-01

    Recently the transverse distribution of particle production from strong constant chromo-electric fields has been explicitly calculated in Ref. 1 for soft-gluon production and in Ref. 2 for quark (antiquark) production. This particle production method, originally discussed by Heisenberg and Euler, Schwinger and Weisskopf, has a long history as a model of the production of the quark gluon plasma following a relativistic heavy ion collision. The physical picture considered here is that of two relativistic heavy nuclei colliding and leaving behind a semi-classical gluon field which then non-perturbatively produces gluon and quark-antiquark pairs via the Schwinger mechanism. At high energy large hadron colliders, such as RHIC (Au-Au collisions at {radical}{ovr s} = 200 GeV) and LHC (Pb-Pb collisions at {radical}{ovr s} = 5.5 TeV), about half the total center-of-mass energy, E{sub cm}, goes into the production of a semi-classical gluon field, which can be thought to be initially in a Lorentz contracted disc. The gluon field in SU(3) is described by two Casimir invariants, the first one, C{sub 1} = E{sup a}E{sup a}, being related to the energy density of the initial field, where the second one, C{sub 2} = [d{sub abc}E{sup a}E{sup b}E{sup c}]{sup 2}, is related to the SU(3) color hypercharge left behind by the leading particles. So the question we want to study in this short note is how sensitive the transverse distribution is to this second Casimir invariant C{sub 2}. We have considered the dependence of the pair production rate of quarks and gluons from a strong chromo-electric field and have discovered that the effect of the second Casimir invariant of SU(3), which was not present in the electric field problem, effects the distribution by less than 15%. This event by event dependence of the transverse momentum distribution of jets on C{sub 2} may be something of interest at heavy ion colliders.

  14. An Unusual Genomic Position Effect on Drosophila White Gene Expression: Pairing Dependence, Interactions with Zeste, and Molecular Analysis of Revertants

    PubMed Central

    Hazelrigg, T.; Petersen, S.

    1992-01-01

    The white gene in the A(R)4-24 P[white,rosy] insertion on chromosome 2 has a novel expression pattern, in which it is repressed in the dorsal half of the eye. X-ray mutagenesis led to the isolation of six revertants mapping to chromosome 2, which are wild type in a zeste(+) background, and three extreme derivatives, in which white gene expression is repressed in ventral regions of the eye as well. By Southern blot analyses the breakpoints of five of the revertants and one of the extreme derivatives were mapped in the flanking DNA bordering each side of the A(R)4-24 insertion. The revertants show some dorsal repression of white in the presence of z(1), and by this criterion each is only a partial revertant. The extreme derivatives act not only in cis, but also in trans to repress expression of A(R)4-24 and its various derivatives. We provide evidence that these trans effects are proximity-dependent effects, possibly mediated by pairing of gene copies, as they do not extend to copies of the white gene located elsewhere in the genome. We show that one extreme derivative, E1, is a small deletion spanning the insertion site at the 5' end of the white gene, and propose that the distance between a negative regulatory element in the 5' flanking DNA and the white promoter influences the degree of the repression. PMID:1732157

  15. Close, stable homolog juxtaposition during meiosis in budding yeast is dependent on meiotic recombination, occurs independently of synapsis, and is distinct from DSB-independent pairing contacts

    PubMed Central

    Peoples, Tamara L.; Dean, Eric; Gonzalez, Oscar; Lambourne, Lindsey; Burgess, Sean M.

    2002-01-01

    A site-specific recombination system that probes the relative probabilities that pairs of chromosomal loci collide with one another in living cells of budding yeast was used to explore the relative contributions of pairing, recombination, synaptonemal complex formation, and telomere clustering to the close juxtaposition of homologous chromosome pairs during meiosis. The level of Cre-mediated recombination between a pair of loxP sites located at an allelic position on homologous chromosomes was 13-fold greater than that between a pair of loxP sites located at ectopic positions on nonhomologous chromosomes. Mutations affecting meiotic recombination initiation and the processing of DNA double-strand breaks (DSBs) into single-end invasions (SEIs) reduced the levels of allelic Cre-mediated recombination levels by three- to sixfold. The severity of Cre/loxP phenotypes is presented in contrast to relatively weak DSB-independent pairing defects as assayed using fluorescence in situ hybridization for these mutants. Mutations affecting synaptonemal complex (SC) formation or crossover control gave wild-type levels of allelic Cre-mediated recombination. A delay in attaining maximum levels of allelic Cre-mediated recombination was observed for a mutant defective in telomere clustering. None of the mutants affected ectopic levels of recombination. These data suggest that stable, close homolog juxtaposition in yeast is distinct from pre-DSB pairing interactions, requires both DSB and SEI formation, but does not depend on crossovers or SC. PMID:12101126

  16. Domain-specific perceptual causality in children depends on the spatio-temporal configuration, not motion onset.

    PubMed

    Schlottmann, Anne; Cole, Katy; Watts, Rhianna; White, Marina

    2013-01-01

    Humans, even babies, perceive causality when one shape moves briefly and linearly after another. Motion timing is crucial in this and causal impressions disappear with short delays between motions. However, the role of temporal information is more complex: it is both a cue to causality and a factor that constrains processing. It affects ability to distinguish causality from non-causality, and social from mechanical causality. Here we study both issues with 3- to 7-year-olds and adults who saw two computer-animated squares and chose if a picture of mechanical, social or non-causality fit each event best. Prior work fit with the standard view that early in development, the distinction between the social and physical domains depends mainly on whether or not the agents make contact, and that this reflects concern with domain-specific motion onset, in particular, whether the motion is self-initiated or not. The present experiments challenge both parts of this position. In Experiments 1 and 2, we showed that not just spatial, but also animacy and temporal information affect how children distinguish between physical and social causality. In Experiments 3 and 4 we showed that children do not seem to use spatio-temporal information in perceptual causality to make inferences about self- or other-initiated motion onset. Overall, spatial contact may be developmentally primary in domain-specific perceptual causality in that it is processed easily and is dominant over competing cues, but it is not the only cue used early on and it is not used to infer motion onset. Instead, domain-specific causal impressions may be automatic reactions to specific perceptual configurations, with a complex role for temporal information. PMID:23874308

  17. Domain-specific perceptual causality in children depends on the spatio-temporal configuration, not motion onset

    PubMed Central

    Schlottmann, Anne; Cole, Katy; Watts, Rhianna; White, Marina

    2013-01-01

    Humans, even babies, perceive causality when one shape moves briefly and linearly after another. Motion timing is crucial in this and causal impressions disappear with short delays between motions. However, the role of temporal information is more complex: it is both a cue to causality and a factor that constrains processing. It affects ability to distinguish causality from non-causality, and social from mechanical causality. Here we study both issues with 3- to 7-year-olds and adults who saw two computer-animated squares and chose if a picture of mechanical, social or non-causality fit each event best. Prior work fit with the standard view that early in development, the distinction between the social and physical domains depends mainly on whether or not the agents make contact, and that this reflects concern with domain-specific motion onset, in particular, whether the motion is self-initiated or not. The present experiments challenge both parts of this position. In Experiments 1 and 2, we showed that not just spatial, but also animacy and temporal information affect how children distinguish between physical and social causality. In Experiments 3 and 4 we showed that children do not seem to use spatio-temporal information in perceptual causality to make inferences about self- or other-initiated motion onset. Overall, spatial contact may be developmentally primary in domain-specific perceptual causality in that it is processed easily and is dominant over competing cues, but it is not the only cue used early on and it is not used to infer motion onset. Instead, domain-specific causal impressions may be automatic reactions to specific perceptual configurations, with a complex role for temporal information. PMID:23874308

  18. Some further results on incorporating risk factor information in assessing the dependence between paired failure times arising from case-control family studies: an application to prostate cancer.

    PubMed

    Hsu, Li; Prentice, Ross L; Stanford, Janet L

    2002-03-30

    In a typical case-control family study, detailed risk factor information is often collected on cases and controls, but not on their relatives for reasons of cost and logistical difficulty in locating the relatives. The impact of missing risk factor information for relatives on estimation of the strength of dependence between the disease risk of pairs of relatives is largely unknown. In this paper, we extend our earlier work on estimating the dependence of ages at onset between paired relatives from case-control family data to include covariates on cases and controls, and possibly relatives. Using population-based case-control families as our basic data structure, we study the effect of missing covariates for relatives and/or cases and controls on the bias of certain dependence parameter estimators via a simulation study. Finally we illustrate various analyses using a case-control family study of early onset prostate cancer. PMID:11870822

  19. Efficient aminoacylation of the tRNA(Ala) acceptor stem: dependence on the 2:71 base pair.

    PubMed Central

    Beuning, Penny J; Nagan, Maria C; Cramer, Christopher J; Musier-Forsyth, Karin; Gelpí, Josep-Lluis; Bashford, Donald

    2002-01-01

    Specific aminoacylation by aminoacyl-tRNA synthetases requires accurate recognition of cognate tRNA substrates. In the case of alanyl-tRNA synthetase (AlaRS), RNA duplexes that mimic the acceptor stem of the tRNA are efficient substrates for aminoacylation in vitro. It was previously shown that recognition by AlaRS is severely affected by a simple base pair transversion of the G2:C71 pair at the second position in the RNA helix. In this study, we determined the aminoacylation efficiencies of 50 variants of the tRNA(Ala) acceptor stem containing substitutions at the 2:71 position. We find that there is not a single functional group of the wild-type G2:C71 base pair that is critical for positive recognition. Rather, we observed that base-pair orientation plays an important role in recognition. In particular, pyrimidine2:purine71 combinations generally resulted in decreased aminoacylation efficiency compared to the corresponding purine:pyrimidine pair. Moreover, the activity of a pyrimidine:purine variant could be partially restored by the presence of a major groove amino group at position 71. In an attempt to understand this result further, dielectric continuum electrostatic calculations were carried out, in some cases with additional inclusion of van der Waals interaction energies, to determine interaction potentials of the wild-type duplexAla and seven 2:71 variants. This analysis revealed a positive correlation between major groove negative electrostatic potential in the vicinity of the 3:70 base pair and measured aminoacylation efficiency. PMID:12022232

  20. Pressure dependence of the configurational bistability and deep electronic levels of the MFe center in InP

    NASA Astrophysics Data System (ADS)

    Samara, G. A.; Barnes, C. E.

    2006-04-01

    The influence of hydrostatic pressure on the structural bistability and electronic properties of the processing-induced MFe center in Fe-doped n -type InP was investigated. Earlier work has shown that, when occupied by electrons, the center can be reversibly placed in either of two configurations, termed A and B , by the proper choice of electric biasing conditions and temperature. Pressure strongly modifies the energetics and kinetics of the various electronic transitions and of the transformations associated with the center. The activation volumes (ΔV*) for these processes were determined. In the absence of barriers to electron capture, or for small barriers, ΔV* can be interpreted as the breathing mode relaxation associated with electron emission or capture. At pressures ⩾8kbar , the center exists only in the A configuration regardless of bias conditions, because at these pressures the energetics and kinetics of the various processes have changed so much as to always favor the A configuration. It is also shown that, whereas the A⇄B transformations are charge state controlled at 1bar , this is not the case at high pressure where the transformations can be brought about without electron emission or hole capture. Earlier tentative atomic models for the center are discussed, and it is shown that some features of one of the models including the signs of the breathing mode relaxations associated with the various electron emissions are consistent with the experimental results, but issues remain. The results are also found to be generally consistent with first-principles calculations on defects in InP, but it is emphasized that whereas these calculations are for simple defects, the defects associated with the MFe center are more complex.

  1. Extending the RIT-Dupont suprathreshold data set: Weighted individual discrimination pair data and new chroma dependency visual data

    NASA Astrophysics Data System (ADS)

    Hou, Bingxin

    Since the 1980's, the RIT-DuPont dataset has been used extensively for color-difference formula development and testing. In the past, the dataset was published as 156 color median tolerances along specific vector directions about 19 color centers. The median tolerance, referred to as T 50, is the estimated absolute magnitude of the color difference at which 50% of the population will accept or reject a pair relative to an anchor pair. 1D Probit analysis, a univariate statistical technique that locates a median threshold from a binary response data, was used to transform judgments of 958 color-difference pairs by 50 observers to 156 T50 tolerances. In order to recover the losses of colorimetric values of RIT-DuPont data, a symmetric sampling method resulting in no significant differences in the color difference calculations was used. In addition, a method based on Gaussian function was devised to assign a visual uncertainty weighting to each of these pairs using the method of maximum likelihood. The weighted dataset was found to be equivalent to the T50 tolerances. Also a visual experiment was performed to generate suprathreshold tolerances sampled in the IPT chroma direction thereby extending the RIT-DuPont dataset. Forty color centers including 20 hue angles at two different lightness and chroma levels for each hue angle were evaluated for chroma discrimination. Fifty observers participated and a total of 14,000 visual observations were made. Probit analysis was also used to determine the chroma discrimination threshold T50_DeltaC, color difference threshold T50_DeltaE, and fiducial limits for each color center in IPT space. The chroma tolerances increase with the color center's chroma. After transforming from 2° to 10° standard observer, this new chroma dataset was used to optimize a new color-difference formula in CIELAB, the formula indicating the need for a nonlinear correction to chroma.

  2. Migration of helium-pair in metals

    NASA Astrophysics Data System (ADS)

    Cao, J. L.; Geng, W. T.

    2016-09-01

    We have carried out a first-principles density functional theory investigation into the migration of both a single interstitial He and an interstitial He-pair in Fe, Mo, W, Cu, Pd, and Pt. We find the migration trajectories and barriers are determined predominantly by low-energy He-pair configurations which depend mainly on the energy state of a single He in different interstices. The migration barrier for a He-pair in bcc metals is always slightly higher than for a single He. Configurations of a He-pair in fcc metals are very complicated, due to the existence of interstitial sites with nearly identical energy for a single He. The migration barrier for a He-pair is slightly lower than (in Cu), or similar to (in Pd and Pt) a single He. The collective migrations of a He-pair are ensured by strong Hesbnd He interactions with strength-versus-distance forms resembling chemical bonds and can be described with Morse potentials.

  3. String pair production in non homogeneous backgrounds

    NASA Astrophysics Data System (ADS)

    Bolognesi, S.; Rabinovici, E.; Tallarita, G.

    2016-04-01

    We consider string pair production in non homogeneous electric backgrounds. We study several particular configurations which can be addressed with the Euclidean world-sheet instanton technique, the analogue of the world-line instanton for particles. In the first case the string is suspended between two D-branes in flat space-time, in the second case the string lives in AdS and terminates on one D-brane (this realizes the holographic Schwinger effect). In some regions of parameter space the result is well approximated by the known analytical formulas, either the particle pair production in non-homogeneous background or the string pair production in homogeneous background. In other cases we see effects which are intrinsically stringy and related to the non-homogeneity of the background. The pair production is enhanced already for particles in time dependent electric field backgrounds. The string nature enhances this even further. For spacial varying electrical background fields the string pair production is less suppressed than the rate of particle pair production. We discuss in some detail how the critical field is affected by the non-homogeneity, for both time and space dependent electric field backgrouds. We also comment on what could be an interesting new prediction for the small field limit. The third case we consider is pair production in holographic confining backgrounds with homogeneous and non-homogeneous fields.

  4. Paired Burst Stimulation Causes GABAA Receptor-Dependent Spike Firing Facilitation in CA1 of Rat Hippocampal Slices

    PubMed Central

    Tominaga, Takashi; Tominaga, Yoko

    2016-01-01

    The theta oscillation (4–8 Hz) is a pivotal form of oscillatory activity in the hippocampus that is intermittently concurrent with gamma (25–100 Hz) burst events. In in vitro preparation, a stimulation protocol that mimics the theta oscillation, theta burst stimulation (TBS), is used to induce long-term potentiation. Thus, TBS is thought to have a distinct role in the neural network of the hippocampal slice preparation. However, the specific mechanisms that make TBS induce such neural circuit modifications are still unknown. Using electrophysiology and voltage-sensitive dye imaging (VSDI), we have found that TBS induces augmentation of spike firing. The augmentation was apparent in the first couple of brief burst stimulation (100 Hz four pulses) on a TBS-train in a presence of NMDA receptor blocker (APV 50 μM). In this study, we focused on the characterizes of the NMDA independent augmentation caused by a pair of the brief burst stimulation (the first pair of the TBS; paired burst stimulation-PBS). We found that PBS enhanced membrane potential responses on VSDI signal and intracellular recordings while it was absent in the current recording under whole-cell clamp condition. The enhancement of the response accompanied the augmentation of excitatory postsynaptic potential (EPSP) to spike firing (E-S) coupling. The paired burst facilitation (PBF) reached a plateau when the number of the first burst stimulation (priming burst) exceeds three. The interval between the bursts of 150 ms resulted in the maximum PBF. Gabazine (a GABAA receptor antagonist) abolished PBF. The threshold for spike generation of the postsynaptic cells measured with a current injection to cells was not lowered by the priming burst of PBS. These results indicate that PBS activates the GABAergic system to cause short-term E-S augmentation without raising postsynaptic excitability. We propose that a GABAergic system of area CA1 of the hippocampus produce the short-term E-S plasticity that could

  5. Electron-correlation effects in enhanced ionization of molecules: A time-dependent generalized-active-space configuration-interaction study

    NASA Astrophysics Data System (ADS)

    Chattopadhyay, S.; Bauch, S.; Madsen, L. B.

    2015-12-01

    We numerically study models of H2 and LiH molecules, aligned collinearly with the linear polarization of the external field, to elucidate the possible role of correlation in the enhanced-ionization (EI) phenomena. Correlation is considered at different levels of approximation with the time-dependent generalized-active-space configuration-interaction method. The results of our studies show that enhanced ionization occurs in multielectron molecules and that correlation is important, and they also demonstrate significant deviations between the results of the single-active-electron approximation and more accurate configuration-interaction methods. We further investigate the role of low-lying excited states in the EI phenomena. With the inclusion of correlation we show strong carrier-envelope-phase effects in the enhanced ionization of the asymmetric heteronuclear LiH -like molecule. The correlated calculation shows an intriguing feature of crossover in enhanced ionization with two carrier-envelope phases at critical internuclear separation.

  6. Dirac-Hartree-Bogoliubov calculation for spherical and deformed hot nuclei: Temperature dependence of the pairing energy and gaps, nuclear deformation, nuclear radii, excitation energy, and entropy

    NASA Astrophysics Data System (ADS)

    Lisboa, R.; Malheiro, M.; Carlson, B. V.

    2016-02-01

    Background: Unbound single-particle states become important in determining the properties of a hot nucleus as its temperature increases. We present relativistic mean field (RMF) for hot nuclei considering not only the self-consistent temperature and density dependence of the self-consistent relativistic mean fields but also the vapor phase that takes into account the unbound nucleon states. Purpose: The temperature dependence of the pairing gaps, nuclear deformation, radii, binding energies, entropy, and caloric curves of spherical and deformed nuclei are obtained in self-consistent RMF calculations up to the limit of existence of the nucleus. Method: We perform Dirac-Hartree-Bogoliubov (DHB) calculations for hot nuclei using a zero-range approximation to the relativistic pairing interaction to calculate proton-proton and neutron-neutron pairing energies and gaps. A vapor subtraction procedure is used to account for unbound states and to remove long range Coulomb repulsion between the hot nucleus and the gas as well as the contribution of the external nucleon gas. Results: We show that p -p and n -n pairing gaps in the S10 channel vanish for low critical temperatures in the range Tcp≈0.6 -1.1 MeV for spherical nuclei such as 90Zr, 124Sn, and 140Ce and for both deformed nuclei 150Sm and 168Er. We found that superconducting phase transition occurs at Tcp=1.03 Δp p(0 ) for 90Zr, Tcp=1.16 Δp p(0 ) for 140Ce, Tcp=0.92 Δp p(0 ) for 150Sm, and Tcp=0.97 Δp p(0 ) for 168Er. The superfluidity phase transition occurs at Tcp=0.72 Δn n(0 ) for 124Sn, Tcp=1.22 Δn n(0 ) for 150Sm, and Tcp=1.13 Δn n(0 ) for 168Er. Thus, the nuclear superfluidity phase—at least for this channel—can only survive at very low nuclear temperatures and this phase transition (when the neutron gap vanishes) always occurs before the superconducting one, where the proton gap is zero. For deformed nuclei the nuclear deformation disappear at temperatures of about Tcs=2.0 -4.0 MeV , well above the

  7. Inductrack magnet configuration

    DOEpatents

    Post, Richard Freeman

    2003-10-14

    A magnet configuration comprising a pair of Halbach arrays magnetically and structurally connected together are positioned with respect to each other so that a first component of their fields substantially cancels at a first plane between them, and a second component of their fields substantially adds at this first plane. A track of windings is located between the pair of Halbach arrays and a propulsion mechanism is provided for moving the pair of Halbach arrays along the track. When the pair of Halbach arrays move along the track and the track is not located at the first plane, a current is induced in the windings and a restoring force is exerted on the pair of Halbach arrays.

  8. Inductrack magnet configuration

    DOEpatents

    Post, Richard Freeman

    2003-12-16

    A magnet configuration comprising a pair of Halbach arrays magnetically and structurally connected together are positioned with respect to each other so that a first component of their fields substantially cancels at a first plane between them, and a second component of their fields substantially adds at this first plane. A track of windings is located between the pair of Halbach arrays and a propulsion mechanism is provided for moving the pair of Halbach arrays along the track. When the pair of Halbach arrays move along the track and the track is not located at the first plane, a current is induced in the windings and a restoring force is exerted on the pair of Halbach arrays.

  9. Measurements of the angular dependence of the nonlinear transverse magnetic moment of YBCO as a probe of the pairing-state symmetry

    NASA Astrophysics Data System (ADS)

    Bhattacharya, Anand

    The symmetry of the superconducting order parameter reflects the symmetries in the underlying mechanism of electron pairing, such as 's-wave ' symmetry for conventional BCS superconductors with a phonon mediated pairing mechanism. The High-Tc superconductors are widely believed to be unconventional, inasmuch the conventional BCS theory fails to describe their physical properties. Amongst the proposed theories for describing these novel superconductors, the leading candidate for the pairing state symmetry is dx2-y2 or 'd-wave'. This state has a lower symmetry than the underlying Fermi surface, has nodes where the order parameter changes sign and the gap goes to zero on the Fermi surface, with a finite density of states for the lowest lying excitations. In order to study the pairing symmetry, we have developed a technique that uses the nonlinear Meissner effect in the transverse magnetic moment (NLTM) as a probe of the low energy excitations, below 1 meV. The predictions for this effect are known from exact numerical calculations based on the ideas of Yip and Sauls. In this thesis, our experiment is motivated with a brief overview of the pairing state problem. Techniques for sample preparation as also the development of various instrumentation techniques to study the angular dependence of the NLTM are described, and the results of our experiments are presented. Our data on high quality single crystals of YBa2Cu3O6.95 support a minimum gap of 0.5--0.75 meV in the quasiparticle excitation spectrum at all points on the Fermi surface. This is contrary to pure ' d-wave' symmetry, but does not rule out gap functions with deep minima or 'quasinode'.

  10. Energy relaxation and separation of a hot electron-hole pair in organic aggregates from a time-dependent wavepacket diffusion method

    SciTech Connect

    Han, Lu; Liang, WanZhen; Zhao, Yi; Zhong, Xinxin

    2014-06-07

    The time-dependent wavepacket diffusive method [X. Zhong and Y. Zhao, J. Chem. Phys. 138, 014111 (2013)] is extended to investigate the energy relaxation and separation of a hot electron-hole pair in organic aggregates with incorporation of Coulomb interaction and electron-phonon coupling. The pair initial condition generated by laser pulse is represented by a Gaussian wavepacket with a central momentum. The results reveal that the hot electron energy relaxation is very well described by two rate processes with the fast rate much larger than the slow one, consistent with experimental observations, and an efficient electron-hole separation is accomplished accompanying the fast energy relaxation. Furthermore, although the extra energy indeed helps the separation by overcoming the Coulomb interaction, the width of initial wavepacket is much sensitive to the separation efficiency and the narrower wavepacket generates the more separated charges. This behavior may be useful to understand the experimental controversy of the hot carrier effect on charge separation.

  11. Carboxyl pKa Values, Ion Pairs, Hydrogen Bonding, and the pH Dependence of Folding the Hyperthermophile Proteins Sac7d and Sso7d

    PubMed Central

    Clark, Andrew T.; Smith, Kelley; Muhandiram, Ranjith; Edmondson, Stephen P.; Shriver, John W.

    2007-01-01

    Sac7d and Sso7d are homologous, hyperthermophile proteins with a high density of charged surface residues and potential ion pairs. To determine the relative importance of specific amino acid side chains in defining the stability and function of these Archaeal chromatin proteins, pKas were measured for all of the acidic residues in both proteins using 13C NMR chemical shifts. The stability of Sso7d enabled titrations to pH 1 under low salt conditions. Two aspartate residues in Sso7d (D16 and D35) and a single glutamate residue (G54) showed significantly perturbed pKa values in low salt, indicating that the observed pH dependence of stability was primarily due to these three residues. The pH dependence of backbone amide NMR resonances demonstrated that perturbation of all three pKas was primarily the result of side chain-backbone amide hydrogen bonds. Titration data at higher salt for both Sso7d and Sac7d were consistent with this interpretation. Few of the significantly perturbed acidic pKas in Sac7d and Sso7d could be attributed to primarily ion pair or electrostatic interactions. A smaller perturbation of E48 (E47 in Sac7d) was ascribed to an ion pair interaction that may be important in defining the DNA binding surface. The small number (3) of significantly altered pKa values was in good agreement with a linkage analysis of the temperature, pH, and salt dependence of folding. The linkage of the ionization of two or more side chains to protein folding leads to apparent cooperativity in the pH dependence of folding, although each group titrates independently with a Hill coefficient near unity. These results demonstrate that the acid pH dependence of protein stability in these hyperthermophile proteins is due to independent titration of acidic residues with pKas perturbed primarily by hydrogen bonding of the side chain to the backbone. This work demonstrates the need for caution in using structural data alone to argue the importance of ion pairs in stabilizing

  12. Population based study of prevalence of islet cell autoantibodies in monozygotic and dizygotic Danish twin pairs with insulin dependent diabetes mellitus.

    PubMed Central

    Petersen, J. S.; Kyvik, K. O.; Bingley, P. J.; Gale, E. A.; Green, A.; Dyrberg, T.; Beck-Nielsen, H.

    1997-01-01

    OBJECTIVE: To study the comparative importance of environment and genes in the development of islet cell autoimmunity associated with insulin dependent diabetes mellitus. DESIGN: Population based study of diabetic twins. SETTING: Danish population. SUBJECTS: 18 monozygotic and 36 dizygotic twin pairs with one or both partners having insulin dependent diabetes. MAIN OUTCOME MEASURES: Presence of islet cell antibodies, insulin autoantibodies, and autoantibodies to glutamic acid decarboxylase (GAD65) in serum samples from twin pairs 10 years (range 0-30 years) and 9.5 years (2-30 years) after onset of disease. RESULTS: In those with diabetes the prevalence of islet cell antibodies, insulin autoantibodies, and autoantibodies to glutamic acid decarboxylase in the 26 monozygotic twins was 38%, 85%, and 92%, respectively, and in the dizygotic twins was 57%, 70%, and 57%, respectively. In those without diabetes the proportions were 20%, 50%, and 40% in the 10 monozygotic twins and 26%, 49%, and 40% in the 35 dizygotic twins. CONCLUSION: There is no difference between the prevalence of islet cell autoantibodies in dizygotic and monozygotic twins without diabetes, suggesting that islet cell autoimmunity is environmentally rather than genetically determined. Furthermore, the prevalence of islet cell antibodies was higher in the non-diabetic twins than in other first degree relatives of patients with insulin dependent diabetes. This implies that the prenatal or early postnatal period during which twins are exposed to the same environment, in contrast with that experienced by first degree relatives, is of aetiological importance. PMID:9169400

  13. Solitons, Bäcklund transformations, Lax pair and conservation laws for the nonautonomous mKdV-sinh-Gordon equation with time-dependent coefficients

    NASA Astrophysics Data System (ADS)

    Liu, Lei; Tian, Bo; Sun, Wen-Rong; Wang, Yu-Feng; Wang, Yun-Po

    2016-01-01

    The transition phenomenon of few-cycle-pulse optical solitons from a pure modified Korteweg-de Vries (mKdV) to a pure sine-Gordon regime can be described by the nonautonomous mKdV-sinh-Gordon equation with time-dependent coefficients. Based on the Bell polynomials, Hirota method and symbolic computation, bilinear forms and soliton solutions for this equation are obtained. Bäcklund transformations (BTs) in both the binary Bell polynomial and bilinear forms are obtained. By virtue of the BTs and Ablowitz-Kaup-Newell-Segur system, Lax pair and infinitely many conservation laws for this equation are derived as well.

  14. Age-dependent differences in the strength and persistence of psychostimulant-induced conditioned activity in rats: effects of a single environment-cocaine pairing.

    PubMed

    McDougall, Sanders A; Pipkin, Joseph A; Der-Ghazarian, Taleen; Cortez, Anthony M; Gutierrez, Arnold; Lee, Ryan J; Carbajal, Sandra; Mohd-Yusof, Alena

    2014-10-01

    The aim of the present study was to determine the strength and persistence of cocaine-induced conditioned activity in young and adult rats. A one-trial protocol has proven useful for studying the ontogeny of psychostimulant-induced behavioral sensitization; therefore, a similar procedure was used to examine conditioned activity. On postnatal day (PD) 19 or PD 80, rats were injected with saline or cocaine in either a novel test chamber or the home cage. After various drug abstinence intervals (1-21 days), rats were injected with saline and returned to the test chamber, where conditioned activity was assessed. In a separate experiment, we examined whether cocaine-induced conditioned activity was a consequence of Pavlovian conditioning or a failure to habituate to the test environment. The results indicated that adult rats showed strong one-trial conditioned activity that persisted for at least 21 days, whereas young rats did not show a conditioned locomotor response. The conditioned activity shown by adult rats did not result from a failure to habituate to the cocaine-paired environment. These results indicate that cocaine-paired contextual stimuli differentially affect behavior depending on the age of the animal. The data obtained from adult rats have potential translational relevance for humans because a single environment-drug pairing caused long-term alterations in behavior. PMID:25171082

  15. A non-Karplus effect: evidence from phosphorus heterocycles and DFT calculations of the dependence of vicinal phosphorus-hydrogen NMR coupling constants on lone-pair conformation.

    PubMed

    Hersh, William H; Lam, Sherrell T; Moskovic, Daniel J; Panagiotakis, Antonios J

    2012-06-01

    In contrast to literature reports of a Karplus-type curve that correlates (3)J(PH) with phosphorus-hydrogen dihedral angle, a recently reported glycine-derived 1,3,2-oxazaphospholidine (7c) has two hydrogen atoms on the ring with identical PNCH dihedral angles but measured coupling constants of ∼6 and 1.5 Hz. DFT calculations were in accord with these values and suggested that the smaller coupling constant is negative. Experimental evidence of the opposite signs of these coupling constants was obtained by analysis of the ABX NMR spectrum of the new glycine-derived N-p-toluenesulfonyl phosphorus heterocycle 6c. DFT calculations on 6c and on Me(2)NPCl(2) and t-BuPCl(2) were also in accord with NMR data and allowed confirmation of unusual features including a lone pair effect on (3)J(PH), the negative coupling constant, temperature-dependent chemical shifts due to rotation about the sulfonamide S-N bond, and vicinal phosphorus-hydrogen coupling constants over 40 Hz. Calculation of phosphorus-hydrogen coupling constants both as a function of PYCH dihedral angle θ (Y = O, N, C) and lone pair-PYC dihedral angle ω shows similar θ,ω surfaces for (3)J(PH) with a range of (3)J(PH) from -4.4 to +51 Hz and demonstrates the large non-Karplus effect of lone-pair conformation on vicinal phosphorus-hydrogen coupling constants. PMID:22612503

  16. A Non–Karplus Effect: Evidence from Phosphorus Heterocycles and DFT Calculations of the Dependence of Vicinal Phosphorus-Hydrogen NMR Coupling Constants on Lone-Pair Conformation

    PubMed Central

    Lam, Sherrell T.; Moskovic, Daniel J.; Panagiotakis, Antonios J.

    2012-01-01

    In contrast to literature reports of a Karplus-type curve that correlates 3JPH with phosphorus-hydrogen dihedral angle, a recently-reported glycine-derived 1,3,2-oxazaphospholidine (7c) has two hydrogen atoms on the ring with identical PNCH dihedral angles but measured coupling constants of ~6 Hz and 1.5 Hz. DFT calculations were in accord with these values, and suggested that the smaller coupling constant is negative. Experimental evidence of the opposite signs of these coupling constants was obtained by analysis of the ABX NMR spectrum of the new glycine-derived N-p-toluenesulfonyl phosphorus heterocycle 6c. DFT calculations on 6c and on Me2NPCl2 and t-BuPCl2 were also in accord with NMR data, and allowed confirmation of unusual features including a lone pair effect on 3JPH, the negative coupling constant, temperature-dependent chemical shifts due to rotation about the sulfonamide S-N bond, and vicinal phosphorus-hydrogen coupling constants over 40 Hz. Calculation of phosphorus-hydrogen coupling constants both as a function of PYCH dihedral angle θ(Y = O, N, C) and lone pair-PYC dihedral angle ω showed similar θ,ω surfaces for 3JPH with a range of 3JPH from −4.4 Hz to +51 Hz, and demonstrates the large non–Karplus effect of lone-pair conformation on vicinal phosphorus-hydrogen coupling constants. PMID:22612503

  17. Oxytocin has dose-dependent developmental effects on pair-bonding and alloparental care in female prairie voles.

    PubMed

    Bales, Karen L; van Westerhuyzen, Julie A; Lewis-Reese, Antoniah D; Grotte, Nathaniel D; Lanter, Jalene A; Carter, C Sue

    2007-08-01

    The present study examines the developmental consequences of neonatal exposure to oxytocin on adult social behaviors in female prairie voles (Microtus ochrogaster). Female neonates were injected within 24 h of birth with isotonic saline or one of four dosages of oxytocin (OT). As adults, females were tested in an elevated plus-maze paradigm (a measure of anxiety and exploratory behavior), and for alloparental behavior and partner preferences. At 2 mg/kg OT, females took longer to approach pups, but were the only group to form a statistically significant within-group partner preference. At 4 mg/kg OT, females retrieved pups significantly more frequently but no longer displayed a partner preference; while females treated developmentally with 8 mg/kg spent significantly more time in side-to-side contact with a male stranger than any other treatment group. OT may have broad developmental consequences, but these effects are not linear and may both increase and decrease the propensity to display behaviors such as pair-bonding. PMID:17553502

  18. First principles calculations of the structure and V L-edge X-ray absorption spectra of V2O5 using local pair natural orbital coupled cluster theory and spin-orbit coupled configuration interaction approaches.

    PubMed

    Maganas, Dimitrios; Roemelt, Michael; Hävecker, Michael; Trunschke, Annette; Knop-Gericke, Axel; Schlögl, Robert; Neese, Frank

    2013-05-21

    A detailed study of the electronic and geometric structure of V2O5 and its X-ray spectroscopic properties is presented. Cluster models of increasing size were constructed in order to represent the surface and the bulk environment of V2O5. The models were terminated with hydrogen atoms at the edges or embedded in a Madelung field. The structure and interlayer binding energies were studied with dispersion-corrected local, hybrid and double hybrid density functional theory as well as the local pair natural orbital coupled cluster method (LPNO-CCSD). Convergence of the results with respect to cluster size was achieved by extending the model to up to 20 vanadium centers. The O K-edge and the V L2,3-edge NEXAFS spectra of V2O5 were calculated on the basis of the newly developed Restricted Open shell Configuration Interaction with Singles (DFT-ROCIS) method. In this study the applicability of the method is extended to the field of solid-state catalysis. For the first time excellent agreement between theoretically predicted and experimentally measured vanadium L-edge NEXAFS spectra of V2O5 was achieved. At the same time the agreement between experimental and theoretical oxygen K-edge spectra is also excellent. Importantly, the intensity distribution between the oxygen K-edge and vanadium L-edge spectra is correctly reproduced, thus indicating that the covalency of the metal-ligand bonds is correctly described by the calculations. The origin of the spectral features is discussed in terms of the electronic structure using both quasi-atomic jj coupling and molecular LS coupling schemes. The effects of the bulk environment driven by weak interlayer interactions were also studied, demonstrating that large clusters are important in order to correctly calculate core level absorption spectra in solids. PMID:23575467

  19. Biomechanical evaluation of inferior scapula notching of reverse shoulder arthroplasty depending on implant configuration and scapula neck anatomy

    PubMed Central

    Smith, Tomas; Bäunker, Alexandra; Krämer, Manuel; Hurschler, Christof; Kaufmann, Melena; Pastor, Marc Frederic; Wellmann, Mathias

    2015-01-01

    Purpose: The presence of inferior scapula notching is significantly affected by the anatomy the scapula and can be influenced by the glenosphere design and position and the onlay type. Materials and Methods: A biomechanical study was undertaken with 13 human shoulder specimens in a robot-assisted shoulder simulator. Inferior scapula contact during adduction of the humerus was detected using a contact pressure film. Computed tomography scans with three-dimensional reconstructions of each specimen were performed. Results: The greatest improvement of the scapula notching angle (SNA) was achieved by simultaneous implantation of a shallow humeral onlay and an eccentric glenosphere design: 16.3-19.0° (P < 0.005). The SNA was significantly decreased by 5.8° when shifting from a 38 mm centric glenosphere to a 42 mm centric glenosphere (P < 0.005) and by 8.9° comparing the 38 mm centric glenosphere with 38 mm eccentric glenosphere (P < 0.005). The solitary implantation of a shallow onlay significantly decreased the SNA depending on the glenosphere size between 7.4° and 8.0° (P = 0.001). A more inferior position of the metaglene as well as a long scapula neck (P = 0.029) and a large lateral scapula pillar angle (P = 0.033) were correlated with a lower SNA. Conclusion: This study demonstrates the importance of inferior glenosphere placement and the benefit of eccentric glenosphere and shallow humeral cup design to reduce the adduction deficit of the reverse shoulder. The presence of a short neck of the scapula can have a negative prognostic effect on inferior impingement during adduction of the arm. Level of Evidence: Basic Science Study PMID:26622125

  20. Calculation of the vibrational excited states of malonaldehyde and their tunneling splittings with the multi-configuration time-dependent Hartree method

    NASA Astrophysics Data System (ADS)

    Schröder, Markus; Meyer, Hans-Dieter

    2014-07-01

    We report energies and tunneling splittings of vibrational excited states of malonaldehyde which have been obtained using full dimensional quantum mechanical calculations. To this end we employed the multi configuration time-dependent Hartree method. The results have been obtained using a recently published potential energy surface [Y. Wang, B. J. Braams, J. M. Bowman, S. Carter, and D. P. Tew, J. Chem. Phys. 128, 224314 (2008)] which has been brought into a suitable form by a modified version of the n-mode representation which was used with two different arrangements of coordinates. The relevant terms of the expansion have been identified with a Metropolis algorithm and a diffusion Monte-Carlo technique, respectively.

  1. A pair of tabersonine 16-hydroxylases initiates the synthesis of vindoline in an organ-dependent manner in Catharanthus roseus.

    PubMed

    Besseau, Sébastien; Kellner, Franziska; Lanoue, Arnaud; Thamm, Antje M K; Salim, Vonny; Schneider, Bernd; Geu-Flores, Fernando; Höfer, René; Guirimand, Grégory; Guihur, Anthony; Oudin, Audrey; Glevarec, Gaëlle; Foureau, Emilien; Papon, Nicolas; Clastre, Marc; Giglioli-Guivarc'h, Nathalie; St-Pierre, Benoit; Werck-Reichhart, Danièle; Burlat, Vincent; De Luca, Vincenzo; O'Connor, Sarah E; Courdavault, Vincent

    2013-12-01

    Hydroxylation of tabersonine at the C-16 position, catalyzed by tabersonine 16-hydroxylase (T16H), initiates the synthesis of vindoline that constitutes the main alkaloid accumulated in leaves of Catharanthus roseus. Over the last decade, this reaction has been associated with CYP71D12 cloned from undifferentiated C. roseus cells. In this study, we isolated a second cytochrome P450 (CYP71D351) displaying T16H activity. Biochemical characterization demonstrated that CYP71D12 and CYP71D351 both exhibit high affinity for tabersonine and narrow substrate specificity, making of T16H, to our knowledge, the first alkaloid biosynthetic enzyme displaying two isoforms encoded by distinct genes characterized to date in C. roseus. However, both genes dramatically diverge in transcript distribution in planta. While CYP71D12 (T16H1) expression is restricted to flowers and undifferentiated cells, the CYP71D351 (T16H2) expression profile is similar to the other vindoline biosynthetic genes reaching a maximum in young leaves. Moreover, transcript localization by carborundum abrasion and RNA in situ hybridization demonstrated that CYP71D351 messenger RNAs are specifically located to leaf epidermis, which also hosts the next step of vindoline biosynthesis. Comparison of high- and low-vindoline-accumulating C. roseus cultivars also highlights the direct correlation between CYP71D351 transcript and vindoline levels. In addition, CYP71D351 down-regulation mediated by virus-induced gene silencing reduces vindoline accumulation in leaves and redirects the biosynthetic flux toward the production of unmodified alkaloids at the C-16 position. All these data demonstrate that tabersonine 16-hydroxylation is orchestrated in an organ-dependent manner by two genes including CYP71D351, which encodes the specific T16H isoform acting in the foliar vindoline biosynthesis. PMID:24108213

  2. Exact two-body quantum dynamics of an electron-hole pair in semiconductor coupled quantum wells: A time-dependent approach

    NASA Astrophysics Data System (ADS)

    Grasselli, Federico; Bertoni, Andrea; Goldoni, Guido

    2016-05-01

    We simulate the time-dependent coherent dynamics of a spatially indirect exciton—an electron-hole pair with the two particles confined in different layers—in a GaAs coupled quantum well system. We use a unitary wave-packet propagation method taking into account in full the four degrees of freedom of the two particles in a two-dimensional system, including both the long-range Coulomb attraction and arbitrary two-dimensional electrostatic potentials affecting the electron and/or the hole separately. The method has been implemented for massively parallel architectures to cope with the huge numerical problem, showing good scaling properties and allowing evolution for tens of picoseconds. We have investigated both transient time phenomena and asymptotic time transmission and reflection coefficients for potential profiles consisting of (i) extended barriers and wells and (ii) a single-slit geometry. We found clear signatures of the internal two-body dynamics, with transient phenomena in the picosecond time scale which might be revealed by optical spectroscopy. Exact results have been compared with mean-field approaches which, neglecting dynamical correlations by construction, turn out to be inadequate to describe the electron-hole pair evolution in realistic experimental conditions.

  3. Pairing forces in nuclei

    SciTech Connect

    Chasman, R.R.

    1996-12-31

    In this contribution, the author mentions some features of pairing forces that are unique to nuclei and cover some areas of major interest in nuclear structure research, that involve pairing. At the level of most nuclear structure studies, nuclei are treated as consisting of two kinds of fermions (protons and neutrons) in a valence space with rather few levels. These features give rise to unique aspects of pairing forces in nuclei: (1) n-p pairing in T = 0 as well as the usual T = 1 pairing that is characteristic of like fermions; (2) a need to correct pairing calculations for the (1/N) effects that can typically be neglected in superconducting solids. An issue of current concern is the nature of the pairing interaction: several recent studies suggest a need for a density dependent form of the pairing interaction. There is a good deal of feedback between the questions of accurate calculations of pairing interactions and the form and magnitude of the pairing interaction. Finally, the authors discuss some many-body wave functions that are a generalization of the BCS wave function form, and apply them to a calculation of energy level spacings in superdeformed rotational bands.

  4. Pairing-induced speedup of nuclear spontaneous fission

    SciTech Connect

    Sadhukhan, Jhilam; Dobaczewski, J.; Nazarewicz, W.; Sheikh, J. A.; Baran, A.

    2014-12-22

    Collective inertia is strongly influenced at the level crossing at which the quantum system changes its microscopic configuration diabatically. Pairing correlations tend to make the large-amplitude nuclear collective motion more adiabatic by reducing the effect of these configuration changes. Competition between pairing and level crossing is thus expected to have a profound impact on spontaneous fission lifetimes. To elucidate the role of nucleonic pairing on spontaneous fission, we study the dynamic fission trajectories of 264Fm and 240Pu using the state-of-the-art self-consistent framework. We employ the superfluid nuclear density functional theory with the Skyrme energy density functional SkM* and a density-dependent pairing interaction. Along with shape variables, proton and neutron pairing correlations are taken as collective coordinates. The collective inertia tensor is calculated within the nonperturbative cranking approximation. The fission paths are obtained by using the least action principle in a four-dimensional collective space of shape and pairing coordinates. Pairing correlations are enhanced along the minimum-action fission path. For the symmetric fission of 264Fm, where the effect of triaxiality on the fission barrier is large, the geometry of the fission pathway in the space of the shape degrees of freedom is weakly impacted by pairing. This is not the case for 240Pu, where pairing fluctuations restore the axial symmetry of the dynamic fission trajectory. The minimum-action fission path is strongly impacted by nucleonic pairing. In some cases, the dynamical coupling between shape and pairing degrees of freedom can lead to a dramatic departure from the static picture. As a result, in the dynamical description of nuclear fission, particle-particle correlations should be considered on the same footing as those associated with shape degrees of freedom.

  5. Pairing-induced speedup of nuclear spontaneous fission

    NASA Astrophysics Data System (ADS)

    Sadhukhan, Jhilam; Dobaczewski, J.; Nazarewicz, W.; Sheikh, J. A.; Baran, A.

    2014-12-01

    Background: Collective inertia is strongly influenced at the level crossing at which the quantum system changes its microscopic configuration diabatically. Pairing correlations tend to make the large-amplitude nuclear collective motion more adiabatic by reducing the effect of these configuration changes. Competition between pairing and level crossing is thus expected to have a profound impact on spontaneous fission lifetimes. Purpose: To elucidate the role of nucleonic pairing on spontaneous fission, we study the dynamic fission trajectories of 264Fm and 240Pu using the state-of-the-art self-consistent framework. Methods: We employ the superfluid nuclear density functional theory with the Skyrme energy density functional SkM* and a density-dependent pairing interaction. Along with shape variables, proton and neutron pairing correlations are taken as collective coordinates. The collective inertia tensor is calculated within the nonperturbative cranking approximation. The fission paths are obtained by using the least action principle in a four-dimensional collective space of shape and pairing coordinates. Results: Pairing correlations are enhanced along the minimum-action fission path. For the symmetric fission of 264Fm, where the effect of triaxiality on the fission barrier is large, the geometry of the fission pathway in the space of the shape degrees of freedom is weakly impacted by pairing. This is not the case for 240Pu, where pairing fluctuations restore the axial symmetry of the dynamic fission trajectory. Conclusions: The minimum-action fission path is strongly impacted by nucleonic pairing. In some cases, the dynamical coupling between shape and pairing degrees of freedom can lead to a dramatic departure from the static picture. Consequently, in the dynamical description of nuclear fission, particle-particle correlations should be considered on the same footing as those associated with shape degrees of freedom.

  6. Fuel cell system configurations

    DOEpatents

    Kothmann, Richard E.; Cyphers, Joseph A.

    1981-01-01

    Fuel cell stack configurations having elongated polygonal cross-sectional shapes and gaskets at the peripheral faces to which flow manifolds are sealingly affixed. Process channels convey a fuel and an oxidant through longer channels, and a cooling fluid is conveyed through relatively shorter cooling passages. The polygonal structure preferably includes at least two right angles, and the faces of the stack are arranged in opposite parallel pairs.

  7. Combinatorial DNA Damage Pairing Model Based on X-Ray-Induced Foci Predicts the Dose and LET Dependence of Cell Death in Human Breast Cells

    SciTech Connect

    Vadhavkar, Nikhil; Pham, Christopher; Georgescu, Walter; Deschamps, Thomas; Heuskin, Anne-Catherine; Tang, Jonathan; Costes, Sylvain V.

    2014-09-01

    In contrast to the classic view of static DNA double-strand breaks (DSBs) being repaired at the site of damage, we hypothesize that DSBs move and merge with each other over large distances (m). As X-ray dose increases, the probability of having DSB clusters increases as does the probability of misrepair and cell death. Experimental work characterizing the X-ray dose dependence of radiation-induced foci (RIF) in nonmalignant human mammary epithelial cells (MCF10A) is used here to validate a DSB clustering model. We then use the principles of the local effect model (LEM) to predict the yield of DSBs at the submicron level. Two mechanisms for DSB clustering, namely random coalescence of DSBs versus active movement of DSBs into repair domains are compared and tested. Simulations that best predicted both RIF dose dependence and cell survival after X-ray irradiation favored the repair domain hypothesis, suggesting the nucleus is divided into an array of regularly spaced repair domains of ~;;1.55 m sides. Applying the same approach to high-linear energy transfer (LET) ion tracks, we are able to predict experimental RIF/m along tracks with an overall relative error of 12percent, for LET ranging between 30 350 keV/m and for three different ions. Finally, cell death was predicted by assuming an exponential dependence on the total number of DSBs and of all possible combinations of paired DSBs within each simulated RIF. Relative biological effectiveness (RBE) predictions for cell survival of MCF10A exposed to high-LET showed an LET dependence that matches previous experimental results for similar cell types. Overall, this work suggests that microdosimetric properties of ion tracks at the submicron level are sufficient to explain both RIF data and survival curves for any LET, similarly to the LEM assumption. Conversely, high-LET death mechanism does not have to infer linear-quadratic dose formalism as done in the LEM. In addition, the size of repair domains derived in our model

  8. Module Configuration

    DOEpatents

    Oweis, Salah; D'Ussel, Louis; Chagnon, Guy; Zuhowski, Michael; Sack, Tim; Laucournet, Gaullume; Jackson, Edward J.

    2002-06-04

    A stand alone battery module including: (a) a mechanical configuration; (b) a thermal management configuration; (c) an electrical connection configuration; and (d) an electronics configuration. Such a module is fully interchangeable in a battery pack assembly, mechanically, from the thermal management point of view, and electrically. With the same hardware, the module can accommodate different cell sizes and, therefore, can easily have different capacities. The module structure is designed to accommodate the electronics monitoring, protection, and printed wiring assembly boards (PWAs), as well as to allow airflow through the module. A plurality of modules may easily be connected together to form a battery pack. The parts of the module are designed to facilitate their manufacture and assembly.

  9. Pair contact process with diffusion of pairs

    NASA Astrophysics Data System (ADS)

    Santos, F. L.; Dickman, Ronald; Fulco, U. L.

    2011-03-01

    The pair contact process (PCP) is a nonequilibrium stochastic model which, like the basic contact process (CP), exhibits a phase transition to an absorbing state. The two models belong to the directed percolation (DP) universality class, despite the fact that the PCP possesses infinitely many absorbing configurations whereas the CP has but one. The critical behavior of the PCP with hopping by particles (PCPD) is as yet unclear. Here we study a version of the PCP in which nearest-neighbor particle pairs can hop but individual particles cannot. Using quasistationary simulations for three values of the diffusion probability (D = 0.1, 0.5 and 0.9), we find convincing evidence of DP-like critical behavior.

  10. What Can We Learn From a Detailed Study of the Temperature Dependence of Omega, the Width of the Pair Distribution Function?

    SciTech Connect

    Bridges, F.; Downward, L.; Jiang, Y.; O'Brien, T.

    2009-06-04

    In many systems there is a significant coupling between the local structure and other properties of the system such as magnetism, electrical and thermal transport, metal/insulator transitions etc. In such materials, a detailed temperature-dependent study of the width of the Pair Distribution Function (PDF), {sigma}, can separate different contributions and provide a connection between the observed macroscopic observations and the underlying atomic interactions that produce them. The usual model for simple systems is that the T-dependence of {sigma}{sup 2} is described by an Einstein or Correlated Debye model, with one characteristic temperature for the system; in such models {sigma}{sup 2}(T) increases smoothly with T and has a slowly increasing slope. However that is not always the case: in structures with large unit cells containing several types of atoms, some atoms in the crystal can have a low Einstein temperature while others have a very high correlated Debye temperature as observed in a number of thermoelectric systems (skutterudites and clathrates). In others systems such as the negative thermal expansion material ZrW{sub 2}O{sub 8}, the same atom cam be involved in both low and high temperature Einstein modes. Vibrations of atoms (or molecular unit) described by a low Einstein temperature often control/determine the lattice properties. In other systems there are deviations from the T-dependence expected for either the Einstein or correlated Debye models -- such as a small increase in {sigma}{sup 2} at low temperatures for the Ru-Ru pair in PrRu{sub 4}Sb{sub 12} which has a metal/insulator transition near 60K, or a very sharp step in {sigma}{sup 2}(T) observed in the bilayer colossal magnetoresistance system La{sub 2-2x}Sr{sub 1+2x}Mn{sub 2}O{sub 7} at the ferromagnetic transition. We discuss broadening of the PDF in more complex systems, show some simulations and then present several recent examples.

  11. Polarization dependence of phase-sensitive optical time-domain reflectometry and its suppression method based on orthogonal-state of polarization pulse pair

    NASA Astrophysics Data System (ADS)

    Zhang, Yixin; Xu, Yemian; Shan, Yuanyuan; Sun, Zhenhong; Zhu, Fan; Zhang, Xuping

    2016-07-01

    Phase-sensitive optical time-domain reflectometry (Φ-OTDR) has been widely used in various applications for its distributed measurement capability of dynamic disturbance along the entire sensing fiber. Commonly, the sensing system is considered to be only sensitive to the phase change and capable of detecting multiple vibration events. In application, once any of the vibration events leads to a local birefringence change, the polarization evolution of the signal will be disturbed along the following fiber, which will result in the generation of polarization-related noise and the failure of identification for multipoint vibration events. We will reveal the polarization-dependence of Φ-OTDR both theoretically and experimentally. To suppress the polarization-dependence of Φ-OTDR, an orthogonal-state of polarization pulse pair method has been proposed, making the sensing system purely phase-sensitive. The experiment result has shown that maximum noise suppression ratio of 11.2 dB and mean noise suppression ratio of 4.9 dB could be achieved, which confirmed the validity of the proposed method.

  12. Pick a Pair. Pancake Pairs

    ERIC Educational Resources Information Center

    Miller, Pat

    2005-01-01

    Cold February weather and pancakes are a traditional pairing. Pancake Day began as a way to eat up the foods that were abstained from in Lent--traditionally meat, fat, eggs and dairy products. The best-known pancake event is The Pancake Day Race in Buckinghamshire, England, which has been run since 1445. This column describes pairs of books that…

  13. Critical Schwinger Pair Production

    NASA Astrophysics Data System (ADS)

    Gies, Holger; Torgrimsson, Greger

    2016-03-01

    We investigate Schwinger pair production in spatially inhomogeneous electric backgrounds. A critical point for the onset of pair production can be approached by fields that marginally provide sufficient electrostatic energy for an off-shell long-range electron-positron fluctuation to become a real pair. Close to this critical point, we observe features of universality which are analogous to continuous phase transitions in critical phenomena with the pair-production rate serving as an order parameter: electric backgrounds can be subdivided into universality classes and the onset of pair production exhibits characteristic scaling laws. An appropriate design of the electric background field can interpolate between power-law scaling, essential Berezinskii-Kosterlitz-Thouless-type scaling, and a power-law scaling with log corrections. The corresponding critical exponents only depend on the large-scale features of the electric background, whereas the microscopic details of the background play the role of irrelevant perturbations not affecting criticality.

  14. Critical Schwinger Pair Production.

    PubMed

    Gies, Holger; Torgrimsson, Greger

    2016-03-01

    We investigate Schwinger pair production in spatially inhomogeneous electric backgrounds. A critical point for the onset of pair production can be approached by fields that marginally provide sufficient electrostatic energy for an off-shell long-range electron-positron fluctuation to become a real pair. Close to this critical point, we observe features of universality which are analogous to continuous phase transitions in critical phenomena with the pair-production rate serving as an order parameter: electric backgrounds can be subdivided into universality classes and the onset of pair production exhibits characteristic scaling laws. An appropriate design of the electric background field can interpolate between power-law scaling, essential Berezinskii-Kosterlitz-Thouless-type scaling, and a power-law scaling with log corrections. The corresponding critical exponents only depend on the large-scale features of the electric background, whereas the microscopic details of the background play the role of irrelevant perturbations not affecting criticality. PMID:26991162

  15. Configuration Interaction-Corrected Tamm-Dancoff Approximation: A Time-Dependent Density Functional Method with the Correct Dimensionality of Conical Intersections.

    PubMed

    Li, Shaohong L; Marenich, Aleksandr V; Xu, Xuefei; Truhlar, Donald G

    2014-01-16

    Linear response (LR) Kohn-Sham (KS) time-dependent density functional theory (TDDFT), or KS-LR, has been widely used to study electronically excited states of molecules and is the method of choice for large and complex systems. The Tamm-Dancoff approximation to TDDFT (TDDFT-TDA or KS-TDA) gives results similar to KS-LR and alleviates the instability problem of TDDFT near state intersections. However, KS-LR and KS-TDA share a debilitating feature; conical intersections of the reference state and a response state occur in F - 1 instead of the correct F - 2 dimensions, where F is the number of internal degrees of freedom. Here, we propose a new method, named the configuration interaction-corrected Tamm-Dancoff approximation (CIC-TDA), that eliminates this problem. It calculates the coupling between the reference state and an intersecting response state by interpreting the KS reference-state Slater determinant and linear response as if they were wave functions. Both formal analysis and test results show that CIC-TDA gives similar results to KS-TDA far from a conical intersection, but the intersection occurs with the correct dimensionality. We anticipate that this will allow more realistic application of TDDFT to photochemistry. PMID:26270707

  16. Bosonic pair creation and the Schiff-Snyder-Weinberg effect

    NASA Astrophysics Data System (ADS)

    Lv, Q. Z.; Bauke, Heiko; Su, Q.; Keitel, C. H.; Grobe, R.

    2016-01-01

    Interactions between different bound states in bosonic systems can lead to pair creation. We study this process in detail by solving the Klein-Gordon equation on space-time grids in the framework of time-dependent quantum field theory. By choosing specific external field configurations, two bound states can become pseudodegenerate, which is commonly referred to as the Schiff-Snyder-Weinberg effect. These pseudodegenerate bound states, which have complex energy eigenvalues, are related to the pseudo-Hermiticity of the Klein-Gordon Hamiltonian. In this work, the influence of the Schiff-Snyder-Weinberg effect on pair production is studied. A generalized Schiff-Snyder-Weinberg effect, where several pairs of pseudodegenerate states appear, is found in combined electric and magnetic fields. The generalized Schiff-Snyder-Weinberg effect likewise triggers pair creation. The particle number in these situations obeys an exponential growth law in time enhancing the creation of bosons, which cannot be found in fermionic systems.

  17. Spatial reproducibility of complex fractionated atrial electrogram depending on the direction and configuration of bipolar electrodes: an in-silico modeling study.

    PubMed

    Song, Jun-Seop; Lee, Young-Seon; Hwang, Minki; Lee, Jung-Kee; Li, Changyong; Joung, Boyoung; Lee, Moon-Hyoung; Shim, Eun Bo; Pak, Hui-Nam

    2016-09-01

    Although 3D-complex fractionated atrial electrogram (CFAE) mapping is useful in radiofrequency catheter ablation for persistent atrial fibrillation (AF), the directions and configuration of the bipolar electrodes may affect the electrogram. This study aimed to compare the spatial reproducibility of CFAE by changing the catheter orientations and electrode distance in an in-silico left atrium (LA). We conducted this study by importing the heart CT image of a patient with AF into a 3D-homogeneous human LA model. Electrogram morphology, CFAE-cycle lengths (CLs) were compared for 16 different orientations of a virtual bipolar conventional catheter (conv-cath: size 3.5 mm, inter-electrode distance 4.75 mm). Additionally, the spatial correlations of CFAE-CLs and the percentage of consistent sites with CFAE-CL<120 ms were analyzed. The results from the conv-cath were compared with that obtained using a mini catheter (mini-cath: size 1 mm, inter-electrode distance 2.5 mm). Depending on the catheter orientation, the electrogram morphology and CFAE-CLs varied (conv-cath: 11.5±0.7% variation, mini-cath: 7.1±1.2% variation), however the mini-cath produced less variation of CFAE-CL than conv-cath (p<0.001). There were moderate spatial correlations among CFAE-CL measured at 16 orientations (conv-cath: r=0.3055±0.2194 vs. mini-cath: 0.6074±0.0733, p<0.001). Additionally, the ratio of consistent CFAE sites was higher for mini catheter than conventional one (38.3±4.6% vs. 22.3±1.4%, p<0.05). Electrograms and CFAE distribution are affected by catheter orientation and electrode configuration in the in-silico LA model. However, there was moderate spatial consistency of CFAE areas, and narrowly spaced bipolar catheters were less influenced by catheter direction than conventional catheters. PMID:27610037

  18. Spatial reproducibility of complex fractionated atrial electrogram depending on the direction and configuration of bipolar electrodes: an in-silico modeling study

    PubMed Central

    Song, Jun-Seop; Lee, Young-Seon; Hwang, Minki; Lee, Jung-Kee; Li, Changyong; Joung, Boyoung; Lee, Moon-Hyoung

    2016-01-01

    Although 3D-complex fractionated atrial electrogram (CFAE) mapping is useful in radiofrequency catheter ablation for persistent atrial fibrillation (AF), the directions and configuration of the bipolar electrodes may affect the electrogram. This study aimed to compare the spatial reproducibility of CFAE by changing the catheter orientations and electrode distance in an in-silico left atrium (LA). We conducted this study by importing the heart CT image of a patient with AF into a 3D-homogeneous human LA model. Electrogram morphology, CFAE-cycle lengths (CLs) were compared for 16 different orientations of a virtual bipolar conventional catheter (conv-cath: size 3.5 mm, inter-electrode distance 4.75 mm). Additionally, the spatial correlations of CFAE-CLs and the percentage of consistent sites with CFAE-CL<120 ms were analyzed. The results from the conv-cath were compared with that obtained using a mini catheter (mini-cath: size 1 mm, inter-electrode distance 2.5 mm). Depending on the catheter orientation, the electrogram morphology and CFAE-CLs varied (conv-cath: 11.5±0.7% variation, mini-cath: 7.1±1.2% variation), however the mini-cath produced less variation of CFAE-CL than conv-cath (p<0.001). There were moderate spatial correlations among CFAE-CL measured at 16 orientations (conv-cath: r=0.3055±0.2194 vs. mini-cath: 0.6074±0.0733, p<0.001). Additionally, the ratio of consistent CFAE sites was higher for mini catheter than conventional one (38.3±4.6% vs. 22.3±1.4%, p<0.05). Electrograms and CFAE distribution are affected by catheter orientation and electrode configuration in the in-silico LA model. However, there was moderate spatial consistency of CFAE areas, and narrowly spaced bipolar catheters were less influenced by catheter direction than conventional catheters. PMID:27610037

  19. Single pairing spike-timing dependent plasticity in BiFeO3 memristors with a time window of 25 ms to 125 μs

    PubMed Central

    Du, Nan; Kiani, Mahdi; Mayr, Christian G.; You, Tiangui; Bürger, Danilo; Skorupa, Ilona; Schmidt, Oliver G.; Schmidt, Heidemarie

    2015-01-01

    Memristive devices are popular among neuromorphic engineers for their ability to emulate forms of spike-driven synaptic plasticity by applying specific voltage and current waveforms at their two terminals. In this paper, we investigate spike-timing dependent plasticity (STDP) with a single pairing of one presynaptic voltage spike and one post-synaptic voltage spike in a BiFeO3 memristive device. In most memristive materials the learning window is primarily a function of the material characteristics and not of the applied waveform. In contrast, we show that the analog resistive switching of the developed artificial synapses allows to adjust the learning time constant of the STDP function from 25 ms to 125 μs via the duration of applied voltage spikes. Also, as the induced weight change may degrade, we investigate the remanence of the resistance change for several hours after analog resistive switching, thus emulating the processes expected in biological synapses. As the power consumption is a major constraint in neuromorphic circuits, we show methods to reduce the consumed energy per setting pulse to only 4.5 pJ in the developed artificial synapses. PMID:26175666

  20. Single pairing spike-timing dependent plasticity in BiFeO3 memristors with a time window of 25 ms to 125 μs.

    PubMed

    Du, Nan; Kiani, Mahdi; Mayr, Christian G; You, Tiangui; Bürger, Danilo; Skorupa, Ilona; Schmidt, Oliver G; Schmidt, Heidemarie

    2015-01-01

    Memristive devices are popular among neuromorphic engineers for their ability to emulate forms of spike-driven synaptic plasticity by applying specific voltage and current waveforms at their two terminals. In this paper, we investigate spike-timing dependent plasticity (STDP) with a single pairing of one presynaptic voltage spike and one post-synaptic voltage spike in a BiFeO3 memristive device. In most memristive materials the learning window is primarily a function of the material characteristics and not of the applied waveform. In contrast, we show that the analog resistive switching of the developed artificial synapses allows to adjust the learning time constant of the STDP function from 25 ms to 125 μs via the duration of applied voltage spikes. Also, as the induced weight change may degrade, we investigate the remanence of the resistance change for several hours after analog resistive switching, thus emulating the processes expected in biological synapses. As the power consumption is a major constraint in neuromorphic circuits, we show methods to reduce the consumed energy per setting pulse to only 4.5 pJ in the developed artificial synapses. PMID:26175666

  1. Impact of land-use on carbon storage as dependent on soil texture: evidence from a desertified dryland using repeated paired sampling design.

    PubMed

    Ye, Xuehua; Tang, Shuangli; Cornwell, William K; Gao, Shuqin; Huang, Zhenying; Dong, Ming; Cornelissen, Johannes H C

    2015-03-01

    Desertification resulting from land-use affects large dryland areas around the world, accompanied by carbon loss. However it has been difficult to interpret different land-use contributions to carbon pools owing to confounding factors related to climate, topography, soil texture and other original soil properties. To avoid such confounding effects, a unique systematic and extensive repeated design of paired sampling plots of different land-use types was adopted on Ordos Plateau, N China. The sampling enabled to quantify the effects of the predominant land-use types on carbon storage as dependent on soil texture, and to define the most promising land-use choices for carbon storage, both in grassland on sandy soil and in desert grassland on brown calcareous soil. The results showed that (1) desertification control should be an effective measure to improve the carbon sequestration in sandy grassland, and shrub planting should be better than grass planting; (2) development of man-made grassland should be a good choice to solve the contradictions of ecology and economy in desert grassland; (3) grassland on sandy soil is more vulnerable to soil degradation than desert grassland on brown calcareous soil. The results may be useful for the selection of land-use types, aiming at desertification prevention in drylands. Follow-up studies should directly investigate the role of soil texture on the carbon storage dynamic caused by land-use change. PMID:25560656

  2. Affected-sib-pair mapping of a novel susceptibility gene to insulin-dependent diabetes mellitus (IDDM8) on chromosome 6q25-q27

    SciTech Connect

    Luo, D.F.; Bui, M.M.; Muir, A.

    1995-10-01

    Affected-sib-pair analyses were performed using 104 Caucasian families to map genes that predispose to insulin-dependent diabetes mellitus (IDDM). We have obtained linkage evidence for D6S446 (maximum lod score [MLS] = 2.8) and for D6S264 (MLS = 2.0) on 6q25q27. Together with a previously reported data set, linkage can be firmly established (MLS = 3.4 for D6S264), and the disease locus has been designated IDDM8. With analysis of independent families, we confirmed linkage evidence for the previously identified IDDM3 (15q) and DDM7 (2q). We also typed additional markers in the regions containing IDDM3, IDDM4, IDDM5, and IDDM8. Preliminary linkage evidence for a novel region on chromosome 4q (D4S1566) has been found in 47 Florida families (P < .03). We also found evidence of linkage for two regions previously identified as potential linkages in the Florida subset: D3S1303 on 3q (P < .04) and D7S486 on 7q (P < .03). We could not confirm linkage with eight other regions (D1S191, D1S412, D4S1604, D8S264, D8S556, D1OS193, D13S158, and D18S64) previously identified as potential linkages. 26 refs., 1 fig., 4 tabs.

  3. Multi-quasiparticle isomers near stability and reduced pairing

    SciTech Connect

    Dracoulis, G.D.

    1996-12-31

    The proximity of high-{Omega} orbitals near both proton and neutron Fermi surfaces in nuclei near Z = 74 and N = 104 results in high-K states competing with collective rotation of low-seniority configurations to generate the yrast line. In favorable situations it is possible to observe both the intrinsic states and associated rotational bands. The band properties allow characterization of the configurations and evaluation of orbital and seniority-dependent effects, including pairing reduction and consequent loss of nuclear superfluidity.

  4. The role of Rydberg and continuum levels in computing high harmonic generation spectra of the hydrogen atom using time-dependent configuration interaction

    SciTech Connect

    Luppi, Eleonora; Head-Gordon, Martin

    2013-10-28

    We study the role of Rydberg bound-states and continuum levels in the field-induced electronic dynamics associated with the High-Harmonic Generation (HHG) spectroscopy of the hydrogen atom. Time-dependent configuration-interaction (TD-CI) is used with very large atomic orbital (AO) expansions (up to L= 4 with sextuple augmentation and off-center functions) to describe the bound Rydberg levels, and some continuum levels. To address the lack of ionization losses in TD-CI with finite AO basis sets, we employed a heuristic lifetime for energy levels above the ionization potential. The heuristic lifetime model is compared against the conventional atomic orbital treatment (infinite lifetimes), and a third approximation which is TD-CI using only the bound levels (continuum lifetimes go to zero). The results suggest that spectra calculated using conventional TD-CI do not converge with increasing AO basis set size, while the zero lifetime and heuristic lifetime models converge to qualitatively similar spectra, with implications for how best to apply bound state electronic structure methods to simulate HHG. The origin of HHG spectral features including the cutoff and extent of interference between peaks is uncovered by separating field-induced coupling between different types of levels (ground state, bound Rydberg levels, and continuum) in the simulated electronic dynamics. Thus the origin of deviations between the predictions of the semi-classical three step model and the full simulation can be associated with particular physical contributions, which helps to explain both the successes and the limitations of the three step model.

  5. Fingernail Configuration

    PubMed Central

    Jung, Jin Woo; Shin, Jun Ho; Kwon, Yu Jin; Hwang, Jae Ha; Lee, Sam Yong

    2015-01-01

    Background A number of conditions can alter a person's fingernail configuration. The ratio between fingernail width and length (W/L) is an important aesthetic criterion, and some underlying diseases can alter the size of the fingernail. Fingernail curvature can be altered by systemic disorders or disorders of the fingernail itself. Although the shape and curvature of the fingernail can provide diagnostic clues for various diseases, few studies have precisely characterized normal fingernail configuration. Methods We measured the W/L ratio of the fingernail, transverse fingernail curvature, hand length, hand breadth, and distal interphalangeal joint width in 300 volunteers with healthy fingernails. We also investigated whether age, sex, height, and handedness influenced the fingernail W/L ratio and transverse fingernail curvature. Results In women, fingernail W/L ratios were similar across all five fingers, and were lower than those in men. The highest value of transverse fingernail curvature was found in the thumb, followed by the index, middle, ring, and little fingers. Handedness and aging influenced transverse fingernail curvature, but not the fingernail W/L ratio. Fingernails were flatter on the dominant hand than on the non-dominant hand. The radius of transverse fingernail curvature increased with age, indicating that fingernails tended to flatten with age. Conclusions Our quantitative data on fingernail configuration can be used as a reference range for diagnosing various diseases and deformities of the fingernail, and for performing reconstructive or aesthetic fingernail surgery. PMID:26618124

  6. Winning Pairs.

    ERIC Educational Resources Information Center

    Monsour, Florence

    2000-01-01

    Mentoring programs that pair experienced and first-time teachers are gaining prominence in supporting, developing, and retaining new teachers. The successful Beginning Teacher Assistance program at University of Wisconsin-River Falls was designed to give new K-12 teachers the opportunity for yearlong, structured support from mentor teachers. (MLH)

  7. The immunoglobulin heavy-chain variable region in insulin-dependent diabetes mellitus: affected-sib-pair analysis and association studies.

    PubMed Central

    Veijola, R.; Knip, M.; Puukka, R.; Reijonen, H.; Cox, D. W.; Ilonen, J.

    1996-01-01

    We have analyzed immunoglobulin heavy-chain variable-region (VH) polymorphisms and genetic susceptibility to insulin-dependent diabetes mellitus (IDDM) by using a set of polymorphic loci that span approximately 1,000 kb of the VH region on chromosome 14q32. One hundred one Finnish families with at least two children affected with IDDM were studied. Conventional RFLPs determined by hybridization were used, since no microsatellite repeat markers have been available for this gene region. No evidence for linkage between the VH genes and IDDM could be obtained from haplotype-sharing analysis among the 133 diabetic sib pairs. The frequencies of various VH genotypes were also compared between 101 familial IDDM cases and 114 controls derived from the Finnish background population. The distribution of the genotypes at the VH2-B5 locus was significantly different between these groups (P=.004), the 3.4/3.4 genotype being less common in the IDDM cases. In addition, a different genotype distribution at the VH5-B2 locus was observed in the diabetic subjects (P = .022). When the IDDM cases were stratified by presence or absence of the high-risk HLA-DQB1*0302 allele, no differences in VH genotype frequencies were observed between the 0302-positive and 0302-negative cases. In the transmission test for linkage disequilibrium (TDT), no differences were found between the expected and observed frequencies of the transmitted alleles at the VH2-B5 or VH5-B2 locus. In conclusion, significant differences in VH genotype distributions were observed between the familial IDDM cases and the controls, but the observed associations could not be confirmed by the TDT. Haplotype sharing analysis provided no evidence for genetic linkage between the VH gene region and IDDM. Images Figure 1 PMID:8755935

  8. The local post-perovskite structure and its temperature dependence : atom-pair distances in CalrO{sub 3} revealed through analysis of the total x-ray scattering at high temperatures.

    SciTech Connect

    Martin, C. D.; X-Ray Science Division

    2008-08-01

    The temperature-dependent post-perovskite structure model of MgSiO{sub 3} is reinvestigated through analysis of the atom-pair distances observed experimentally via Fourier transformation of X-ray diffraction and diffuse scattering, the total X-ray scattering, from CaIrO{sub 3}. In contrast to the results of a previous Rietveld structure refinement, which shows a negative or null thermal expansion of Ir-O and Ca-O bond lengths within the average long-range structure, visual inspection of these atom-pair distances in the pair-distribution function, in addition to structure models fitted through least-squares refinement to this local-structure data, strongly suggests that these distances between atom pairs increase with temperature. The average long-range structure of CaIrO{sub 3}, visible from Rietveld structure refinement, is distinct from the short-range structure ({le} 18 {angstrom}) at all of the temperatures examined in this study (325-1114 K) and is reproduced in structure models fitted to the pair-distribution function extending to sufficiently long atom-pair distances ({ge} 50 {angstrom}). While previous data obtained with Rietveld structure refinement show the iridium coordination octahedra to distort with increasing temperature, models of the short-range structure demonstrate that these polyhedra instead reduce distortion and rotate in a manner similar to that occurring in the perovskite structure.

  9. Pairing Correlations at High Spins

    NASA Astrophysics Data System (ADS)

    Ma, Hai-Liang; Dong, Bao-Guo; Zhang, Yan; Fan, Ping; Yuan, Da-Qing; Zhu, Shen-Yun; Zhang, Huan-Qiao; Petrache, C. M.; Ragnarsson, I.; Carlsson, B. G.

    The pairing correcting energies at high spins in 161Lu and 138Nd are studied by comparing the results of the cranked-Nilsson-Strutinsky (CNS) and cranked-Nilsson-Strutinsky-Bogoliubov (CNSB) models. It is concluded that the Coriolis effect rather than the rotational alignment effect plays a major role in the reduction of the pairing correlations in the high spin region. Then we proposed an average pairing correction method which not only better reproduces the experimental data comparing with the CNS model but also enables a clean-cut tracing of the configurations thus the full-spin-range discussion on the various rotating bands.

  10. The Subtleties of Pairing and Collective Structures in Deformed Nuclei

    NASA Astrophysics Data System (ADS)

    Sharpey-Schafer, J. F.

    2015-11-01

    It is well known that simple monopole pairing is a pretty crude approximation. It can account for the observations that the ground states of all even-even nuclei have spin-parity 01+ and that there is a pairing gap above the ground state in deformed nuclei before particle-hole configurations can be excited. As an approximation it is best for proton and neutron mid-shell nuclei where the available single particle Nilsson wavefunctions have large overlaps. However at the beginning of regions of deformation, where high-K orbitals can be bought to the Fermi surface from a lower shell, simple monopole pairing is inadequate in describing the physics of the observed data. More recently, with a considerable increase in the quantity and quality of experimental data available, configuration dependent pairing has been used to account for the properties of low-lying first excited 02+ states in N = 88 and 90 nuclei at the onset of deformation in the rare earths. The properties of 02+ states in these and other nuclei at the start of regions of deformation and the effects of blocking of pairing leading to a decrease in the backbending critical frequencies in odd nuclei are presented.

  11. Aminoxyl Radicals of B/P Frustrated Lewis Pairs: Refinement of the Spin-Hamiltonian Parameters by Field- and Temperature-Dependent Pulsed EPR Spectroscopy

    PubMed Central

    de Oliveira, Marcos; Knitsch, Robert; Sajid, Muhammad; Stute, Annika; Elmer, Lisa-Maria; Kehr, Gerald; Erker, Gerhard; Magon, Claudio J.; Jeschke, Gunnar; Eckert, Hellmut

    2016-01-01

    Q-band and X-band pulsed electron paramagnetic resonance spectroscopic methods (EPR) in the solid state were employed to refine the parameters characterizing the anisotropic interactions present in six nitroxide radicals prepared by N,N addition of NO to various borane-phosphane frustrated Lewis pairs (FLPs). The EPR spectra are characterized by the g-anisotropy as well as by nuclear hyperfine coupling between the unpaired electron and the 11B/10B, 14N and 31P nuclear magnetic moments. It was previously shown that continuous-wave spectra measured at X-band frequency (9.5 GHz) are dominated by the magnetic hyperfine coupling to 14N and 31P, whereas the g-tensor values and the 11B hyperfine coupling parameters cannot be refined with high precision from lineshape fitting. On the other hand, the X-band electron spin echo envelope modulation (ESEEM) and hyperfine sublevel correlation (HYSCORE) spectra are completely dominated by the nuclear hyperfine coupling to the 11B nuclei, allowing a selective determination of their interaction parameters. In the present work this analysis has been further validated by temperature dependent ESEEM measurements. In addition, pulsed EPR data measured in the Q-band (34 GHz) are reported, which present an entirely different situation: the g-tensor components can be measured with much higher precision, and the ESEEM and HYSCORE spectra contain information about all of the 10B, 11B, 14N and 31P hyperfine interaction parameters. Based on these new results, we report here high-accuracy and precision data of the EPR spin Hamiltonian parameters measured on six FLP-NO radical species embedded in their corresponding hydroxylamine host structures. While the ESEEM spectra at Q-band frequency turn out to be very complex (due to the multinuclear contribution to the overall signal) in the HYSCORE experiment the extension over two dimensions renders a better discrimination between the different nuclear species, and the signals arising from hyperfine

  12. The Sentence-Composition Effect: Processing of Complex Sentences Depends on the Configuration of Common Noun Phrases versus Unusual Noun Phrases

    ERIC Educational Resources Information Center

    Johnson, Marcus L.; Lowder, Matthew W.; Gordon, Peter C.

    2011-01-01

    In 2 experiments, the authors used an eye tracking while reading methodology to examine how different configurations of common noun phrases versus unusual noun phrases (NPs) influenced the difference in processing difficulty between sentences containing object- and subject-extracted relative clauses. Results showed that processing difficulty was…

  13. Pairing Properties of Superheavy Nuclei

    SciTech Connect

    Staszczak, A.; Dobaczewski, J.; Nazarewicz, Witold

    2007-01-01

    Pairing properties of even-even superheavy N=184 isotones are studied within the Skyrme-Hartree-Fock+BCS approach. In the particle-hole channel we take the Skyrme energy density functional SLy4, while in the particle-particle channel we employ the seniority pairing force and zero-range delta-interactions with different forms of density dependence. We conclude that the calculated static fission trajectories weakly depend on the specific form of the delta-pairing interaction. We also investigate the impact of triaxiality on the inner fission barrier and find a rather strong Z dependence of the effect.

  14. Object representations in ventral and dorsal visual streams: fMRI repetition effects depend on attention and part–whole configuration

    PubMed Central

    Thoma, Volker; Henson, Richard N.

    2011-01-01

    The effects of attention and object configuration on the neural responses to short-lag visual image repetition were investigated with fMRI. Attention to one of two object images in a prime display was cued spatially. The images were either intact or split vertically; a manipulation that negates the influence of view-based representations. A subsequent single intact probe image was named covertly. Behavioural priming observed as faster button presses was found for attended primes in both intact and split configurations, but only for uncued primes in the intact configuration. In a voxel-wise analysis, fMRI repetition suppression (RS) was observed in a left mid-fusiform region for attended primes, both intact and split, whilst a right intraparietal region showed repetition enhancement (RE) for intact primes, regardless of attention. In a factorial analysis across regions of interest (ROIs) defined from independent localiser contrasts, RS for attended objects in the ventral stream was significantly left-lateralised, whilst repetition effects in ventral and dorsal ROIs correlated with the amount of priming in specific conditions. These fMRI results extend hybrid theories of object recognition, implicating left ventral stream regions in analytic processing (requiring attention), consistent with prior hypotheses about hemispheric specialisation, and implicating dorsal stream regions in holistic processing (independent of attention). PMID:21554967

  15. A computational study of dsDNA pairs and vibrational resonance in separating water.

    PubMed

    Calloway, Richard J; Proctor, Michael D; Boyer, Victor M; Napier, Samantha

    2014-12-01

    This article investigates the relationship between molecular sequence and dependent interacting behavior of molecular segment pairs and secondly, sequence dependent, vibrational resonance in surrounding normal saline, protein-free water. The development of a molecular model to explore these systems phenomena, the results of several nanoscale molecular dynamics simulations, and analysis of behavior of interacting ΦX174 double-stranded DNA segment pair models in various configurations are presented. Fourier analysis revealed intriguing vibration frequencies within the solvent plane between the segments, while subsequent frequency domain transformation of the time domain waveforms revealed statistically significant resonating harmonic signals in the THz range. PMID:26396657

  16. Unsaturated syn- and anti-1,2-amino alcohols by cyclization of allylic bis-trichloroacetimidates. stereoselectivity dependence on substrate configuration.

    PubMed

    Grigorjeva, Liene; Kinens, Artis; Jirgensons, Aigars

    2015-01-16

    Disubstituted allylic bis-imidates undergo Lewis acid catalyzed or spontaneous cyclization to oxazolines, which are precursors of unsaturated amino alcohols. Stereoselectivity of the cyclization is mainly determined by the substrate configuration. Highly selective cis-oxazoline formation is achieved starting from anti-E-bis-imidates while trans-oxazoline predominantly forms from anti-Z-bis-imidates. On the basis of DFT calculations, the stereoselectivity trends can be explained by the formation of the energetically most stable carbenium ion conformation, followed by the cyclization via most favorable bond rotations. PMID:25484278

  17. Twisted Pair Of Insulated Wires Senses Moisture

    NASA Technical Reports Server (NTRS)

    Laue, Eric G.; Stephens, James B.

    1989-01-01

    Sensitivity of electronic moisture sensor to low levels of moisture increased by new electrode configuration. Moisture-sensing circuit described in "Low-Cost Humidity Sensor" (NPO-16544). New twisted pair of wires takes place of flat-plate capacitor in circuit. Configuration allows for thermal expansion and contraction of polymer while maintaining nearly constant area of contact between polymer and wires.

  18. Numerical Analysis on Adsorption Characteristics of Activated Carbon/Ethanol Pair in Finned Tube Type Adsorber

    NASA Astrophysics Data System (ADS)

    Makimoto, Naoya; Kariya, Keishi; Koyama, Shigeru

    The cycle performance of adsorption cooling system depends on the thermophysical properties of the adsorbent/refrigerant pair and configuration of the adsorber/desorber heat exchanger. In this study, a twodimensional analysis is carried out in order to clarify the performance of the finned tube type adsorber/desorber heat exchanger using a highly porous activated carbon powder (ACP)/ethanol pair. The simulation results show that the average cooling capacity per unit volume of adsorber/desorber heat exchanger and coefficient of performance (COP) can be improved by optimizing fin thickness, fin height, fin pitch and tube diameter. The performance of a single stage adsorption cooling system using ACP/ethanol pair is also compared with that of activated carbon fiber (ACF)/ethanol pair. It is found that the cooling capacities of each adsorbent/refrigerant pair increase with the decrease of adsorption/desorption time and the cooling capacity of ACP/ethanol pair is approximately 2.5 times as much as that of ACF/ethanol pair. It is also shown that COP of ACP/ethanol pair is superior to that of ACF/ethanol pair.

  19. Study of hole pair condensation based on the SU(2) Slave-Boson approach to the t-J Hamiltonian: Temperature, momentum and doping dependences of spectral functions

    SciTech Connect

    Salk, S.H.S.; Lee, S.S.

    1999-11-01

    Based on the U(1) and SU(2) slave-boson approaches to the t-J Hamiltonian, the authors evaluate the one electron spectral functions for the hole doped high {Tc} cuprates for comparison with the angle resolved photoemission spectroscopy (ARPES) data. They find that the observed quasiparticle peak in the superconducting state is correlated with the hump which exists in the normal state. They find that the spectral weight of the quasiparticle peak increases as doping rate increases, which is consistent with observation. As a consequence of the phase fluctuation effects of the spinon and holon pairing order parameters the spectral weight of the predicted peak obtained from the SU(2) theory is found to be smaller than the one predicted from U(1) mean field theory.

  20. Age-Related Enhancement of a Protein Synthesis-Dependent Late Phase of LTP Induced by Low Frequency Paired-Pulse Stimulation in Hippocampus

    ERIC Educational Resources Information Center

    Huang, Yan-You; Kandel, Eric R.

    2006-01-01

    Protein synthesis-dependent late phase of LTP (L-LTP) is typically induced by repeated high-frequency stimulation (HFS). This form of L-LTP is reduced in the aged animal and is positively correlated with age-related memory loss. Here we report a novel form of protein synthesis-dependent late phase of LTP in the CA1 region of hippocampus induced by…

  1. Stability of a compound sessile drop at the axisymmetric configuration.

    PubMed

    Zhang, Ying; Chatain, Dominique; Anna, Shelley L; Garoff, Stephen

    2016-01-15

    The equilibrium configuration of compound sessile drops has been calculated previously in the absence of gravity. Using the Laplace equations, we establish seven dimensionless parameters describing the axisymmetric configuration in the presence of gravity. The equilibrium axisymmetric configuration can be either stable or unstable depending on the fluid properties. A stability criterion is established by calculating forces on a perturbed Laplacian shape. In the zero Bond number limit, the stability criterion depends on the density ratio, two ratios of interfacial tensions, the volume ratio of the two drops, and the contact angle. We use Surface Evolver to examine the stability of compound sessile drops at small and large Bond numbers and compare with the zero Bond number approximation. Experimentally, we realize a stable axisymmetric compound sessile drop in air, where the buoyancy force exerted by the air is negligible. Finally, using a pair of fluids in which the density ratio can be tuned nearly independently of the interfacial tensions, the stability transition is verified for the axisymmetric configuration. Even though the perturbations are different for the theory, simulations and experiments, both simulations and experiments agree closely with the zero Bond number approximation, exhibiting a small discrepancy at large Bond number. PMID:26433481

  2. Sudden reversal in the pressure dependence of Tc in the iron-based superconductor CsFe2As2: A possible link between inelastic scattering and pairing symmetry

    NASA Astrophysics Data System (ADS)

    Tafti, F. F.; Clancy, J. P.; Lapointe-Major, M.; Collignon, C.; Faucher, S.; Sears, J. A.; Juneau-Fecteau, A.; Doiron-Leyraud, N.; Wang, A. F.; Luo, X.-G.; Chen, X. H.; Desgreniers, S.; Kim, Young-June; Taillefer, Louis

    2014-04-01

    We report a sudden reversal in the pressure dependence of Tc in the iron-based superconductor CsFe2As2, similar to that discovered recently in KFe2As2 [Tafti et al., Nat. Phys. 9, 349 (2013), 10.1038/nphys2617]. As in KFe2As2, we observe no change in the Hall coefficient at T →0, again ruling out a Lifshitz transition across the critical pressure Pc. We interpret the Tc reversal in the two materials as a phase transition from one pairing state to another, tuned by pressure, and we investigate which parameters control this transition. Comparing samples of different residual resistivity ρ0, we find that a sixfold increase in impurity scattering does not shift Pc. From a study of x-ray diffraction on KFe2As2 under pressure, we report the pressure dependence of lattice constants and As-Fe-As bond angle. The pressure dependence of the various lattice parameters suggests that Pc should be significantly higher in CsFe2As2 than in KFe2As2, but we find on the contrary that Pc is lower in CsFe2As2, indicating that other factors control Tc. Resistivity measurements under pressure reveal a change of regime across Pc, suggesting a possible link between inelastic scattering and pairing symmetry.

  3. Large-amplitude pairing fluctuations in atomic nuclei

    NASA Astrophysics Data System (ADS)

    Vaquero, Nuria López; Egido, J. Luis; Rodríguez, Tomás R.

    2013-12-01

    Pairing fluctuations are self-consistently incorporated on the same footing as the quadrupole deformations in present state-of-the-art calculations including particle-number and angular-momentum conservation as well as configuration mixing. The approach is complemented by the use of the finite-range density-dependent Gogny force which, with a unique source for the particle-hole and particle-particle interactions, guarantees a self-consistent interplay in both channels. We have applied our formalism to study the role of the pairing degree of freedom in the description of the most relevant observables like spectra, transition probabilities, separation energies, etc. We find that the inclusion of pairing fluctuations mostly affects the description of excited states, depending on the excitation energy and the angular momentum. E0 transition probabilities experience rather big changes while E2's are less affected. Genuine pairing vibrations are thoroughly studied with the conclusion that deformations strongly inhibits their existence. These studies have been performed for a selection of nuclei: spherical, deformed, and with different degrees of collectivity.

  4. Optical absorption of the anthracene and temperature-dependent capacitance-voltage characteristics of the Au/anthracene/n-Si heterojunction in metal-organic-semiconductor configuration

    NASA Astrophysics Data System (ADS)

    Kaçus, H.; Aydoğan, Ş.; Ekinci, D.; Kurudirek, S. V.; Türüt, A.

    2015-11-01

    An anthracene film has been deposited on an n-type silicon to fabricate an Au/anthracene/n-Si junction device. The band gap of the anthracene film has been determined from the optical measurement as Eg=1.65 eV. After the fabrication of the Au/anthracene/n-Si junction device, temperature dependent capacitance-voltage characteristics in the range of 160-300 K were studied to obtain the junction parameters of the device. The diffusion potential, barrier height, Fermi energy level and donor concentration parameters have been determined from the linear 1/C2-V curves with reverse bias at all temperatures. Both Fermi energy level and the barrier height increased with the increasing temperature. Temperature-dependence of the barrier height has been attributed to inhomogeneous barrier, traps and interface states. The ionized donor concentrations have varied with the temperature in an unsystematic manner due to the trapping/de-trapping of the charges at various temperatures.

  5. Scheduler for multiprocessor system switch with selective pairing

    DOEpatents

    Gara, Alan; Gschwind, Michael Karl; Salapura, Valentina

    2015-01-06

    System, method and computer program product for scheduling threads in a multiprocessing system with selective pairing of processor cores for increased processing reliability. A selective pairing facility is provided that selectively connects, i.e., pairs, multiple microprocessor or processor cores to provide one highly reliable thread (or thread group). The method configures the selective pairing facility to use checking provide one highly reliable thread for high-reliability and allocate threads to corresponding processor cores indicating need for hardware checking. The method configures the selective pairing facility to provide multiple independent cores and allocate threads to corresponding processor cores indicating inherent resilience.

  6. Pair extended coupled cluster doubles

    SciTech Connect

    Henderson, Thomas M.; Scuseria, Gustavo E.; Bulik, Ireneusz W.

    2015-06-07

    The accurate and efficient description of strongly correlated systems remains an important challenge for computational methods. Doubly occupied configuration interaction (DOCI), in which all electrons are paired and no correlations which break these pairs are permitted, can in many cases provide an accurate account of strong correlations, albeit at combinatorial computational cost. Recently, there has been significant interest in a method we refer to as pair coupled cluster doubles (pCCD), a variant of coupled cluster doubles in which the electrons are paired. This is simply because pCCD provides energies nearly identical to those of DOCI, but at mean-field computational cost (disregarding the cost of the two-electron integral transformation). Here, we introduce the more complete pair extended coupled cluster doubles (pECCD) approach which, like pCCD, has mean-field cost and reproduces DOCI energetically. We show that unlike pCCD, pECCD also reproduces the DOCI wave function with high accuracy. Moreover, pECCD yields sensible albeit inexact results even for attractive interactions where pCCD breaks down.

  7. Pair correlation functions and the wavevector-dependent surface tension in a simple density functional treatment of the liquid-vapour interface

    NASA Astrophysics Data System (ADS)

    Parry, A. O.; Rascón, C.; Willis, G.; Evans, R.

    2014-09-01

    We study the density-density correlation function G(r, r‧) in the interfacial region of a fluid (or Ising-like magnet) with short-ranged interactions using square gradient density functional theory. Adopting a simple double parabola approximation for the bulk free-energy density, we first show that the parallel Fourier transform G(z, z‧ q) and local structure factor S(z q) separate into bulk and excess contributions. We attempt to account for both contributions by deriving an interfacial Hamiltonian, characterised by a wavevector dependent surface tension σ(q), and then reconstructing density correlations from correlations in the interface position. We show that the standard crossing criterion identification of the interface, as a surface of fixed density (or magnetization), does not explain the separation of G(z, z‧ q) and the form of the excess contribution. We propose an alternative definition of the interface position based on the properties of correlations between points that ‘float’ with the surface and show that this describes the full q and z dependence of the excess contributions to both G and S. However, neither the ‘crossing-criterion’ nor the new ‘floating interface’ definition of σ(q) are quantities directly measurable from the total structure factor Stot(q) which contains additional q dependence arising from the non-local relation between fluctuations in the interfacial position and local density. Since it is the total structure factor that is measured experimentally or in simulations, our results have repercussions for earlier attempts to extract and interpret σ(q).

  8. The pH-dependent Client Release from the Collagen-specific Chaperone HSP47 Is Triggered by a Tandem Histidine Pair.

    PubMed

    Oecal, Sinan; Socher, Eileen; Uthoff, Matthias; Ernst, Corvin; Zaucke, Frank; Sticht, Heinrich; Baumann, Ulrich; Gebauer, Jan M

    2016-06-10

    Heat shock protein 47 (HSP47) is an endoplasmic reticulum (ER)-resident collagen-specific chaperone and essential for proper formation of the characteristic collagen triple helix. It preferentially binds to the folded conformation of its clients and accompanies them from the ER to the Golgi compartment, where it releases them and is recycled back to the ER. Unlike other chaperones, the binding and release cycles are not governed by nucleotide exchange and hydrolysis, but presumably the dissociation of the HSP47-procollagen complex is triggered by the lower pH in the Golgi (pH 6.3) compared with the ER (pH 7.4). Histidine residues have been suggested as triggers due to their approximate textbook pKa value of 6.1 for their side chains. We present here an extensive theoretical and experimental study of the 14 histidine residues present in canine HSP47, where we have mutated all histidine residues in the collagen binding interface and additionally all of those that were predicted to undergo a significant change in protonation state between pH 7 and 6. These mutants were characterized by biolayer interferometry for their pH-dependent binding to a collagen model. One mutant (H238N) loses binding, which can be explained by a rearrangement of the Arg(222) and Asp(385) residues, which are crucial for specific collagen recognition. Most of the other mutants were remarkably silent, but a double mutant with His(273) and His(274) exchanged for asparagines exhibits a much less pronounced pH dependence of collagen binding. This effect is mainly caused by a lower koff at the low pH values. PMID:27129216

  9. Temperature dependent absorption cross-sections of O2-O2 collision pairs between 340 and 630 nm and at atmospherically relevant pressure.

    PubMed

    Thalman, Ryan; Volkamer, Rainer

    2013-10-01

    The collisions between two oxygen molecules give rise to O4 absorption in the Earth atmosphere. O4 absorption is relevant to atmospheric transmission and Earth's radiation budget. O4 is further used as a reference gas in Differential Optical Absorption Spectroscopy (DOAS) applications to infer properties of clouds and aerosols. The O4 absorption cross section spectrum of bands centered at 343, 360, 380, 446, 477, 532, 577 and 630 nm is investigated in dry air and oxygen as a function of temperature (203-295 K), and at 820 mbar pressure. We characterize the temperature dependent O4 line shape and provide high precision O4 absorption cross section reference spectra that are suitable for atmospheric O4 measurements. The peak absorption cross-section is found to increase at lower temperatures due to a corresponding narrowing of the spectral band width, while the integrated cross-section remains constant (within <3%, the uncertainty of our measurements). The enthalpy of formation is determined to be ΔH(250) = -0.12 ± 0.12 kJ mol(-1), which is essentially zero, and supports previous assignments of O4 as collision induced absorption (CIA). At 203 K, van der Waals complexes (O(2-dimer)) contribute less than 0.14% to the O4 absorption in air. We conclude that O(2-dimer) is not observable in the Earth atmosphere, and as a consequence the atmospheric O4 distribution is for all practical means and purposes independent of temperature, and can be predicted with an accuracy of better than 10(-3) from knowledge of the oxygen concentration profile. PMID:23928555

  10. A Pair of Tabersonine 16-Hydroxylases Initiates the Synthesis of Vindoline in an Organ-Dependent Manner in Catharanthus roseus1[C][W

    PubMed Central

    Besseau, Sébastien; Kellner, Franziska; Lanoue, Arnaud; Thamm, Antje M.K.; Salim, Vonny; Schneider, Bernd; Geu-Flores, Fernando; Höfer, René; Guirimand, Grégory; Guihur, Anthony; Oudin, Audrey; Glevarec, Gaëlle; Foureau, Emilien; Papon, Nicolas; Clastre, Marc; Giglioli-Guivarc’h, Nathalie; St-Pierre, Benoit; Werck-Reichhart, Danièle; Burlat, Vincent; De Luca, Vincenzo; O’Connor, Sarah E.; Courdavault, Vincent

    2013-01-01

    Hydroxylation of tabersonine at the C-16 position, catalyzed by tabersonine 16-hydroxylase (T16H), initiates the synthesis of vindoline that constitutes the main alkaloid accumulated in leaves of Catharanthus roseus. Over the last decade, this reaction has been associated with CYP71D12 cloned from undifferentiated C. roseus cells. In this study, we isolated a second cytochrome P450 (CYP71D351) displaying T16H activity. Biochemical characterization demonstrated that CYP71D12 and CYP71D351 both exhibit high affinity for tabersonine and narrow substrate specificity, making of T16H, to our knowledge, the first alkaloid biosynthetic enzyme displaying two isoforms encoded by distinct genes characterized to date in C. roseus. However, both genes dramatically diverge in transcript distribution in planta. While CYP71D12 (T16H1) expression is restricted to flowers and undifferentiated cells, the CYP71D351 (T16H2) expression profile is similar to the other vindoline biosynthetic genes reaching a maximum in young leaves. Moreover, transcript localization by carborundum abrasion and RNA in situ hybridization demonstrated that CYP71D351 messenger RNAs are specifically located to leaf epidermis, which also hosts the next step of vindoline biosynthesis. Comparison of high- and low-vindoline-accumulating C. roseus cultivars also highlights the direct correlation between CYP71D351 transcript and vindoline levels. In addition, CYP71D351 down-regulation mediated by virus-induced gene silencing reduces vindoline accumulation in leaves and redirects the biosynthetic flux toward the production of unmodified alkaloids at the C-16 position. All these data demonstrate that tabersonine 16-hydroxylation is orchestrated in an organ-dependent manner by two genes including CYP71D351, which encodes the specific T16H isoform acting in the foliar vindoline biosynthesis. PMID:24108213

  11. Operational Dynamic Configuration Analysis

    NASA Technical Reports Server (NTRS)

    Lai, Chok Fung; Zelinski, Shannon

    2010-01-01

    Sectors may combine or split within areas of specialization in response to changing traffic patterns. This method of managing capacity and controller workload could be made more flexible by dynamically modifying sector boundaries. Much work has been done on methods for dynamically creating new sector boundaries [1-5]. Many assessments of dynamic configuration methods assume the current day baseline configuration remains fixed [6-7]. A challenging question is how to select a dynamic configuration baseline to assess potential benefits of proposed dynamic configuration concepts. Bloem used operational sector reconfigurations as a baseline [8]. The main difficulty is that operational reconfiguration data is noisy. Reconfigurations often occur frequently to accommodate staff training or breaks, or to complete a more complicated reconfiguration through a rapid sequence of simpler reconfigurations. Gupta quantified a few aspects of airspace boundary changes from this data [9]. Most of these metrics are unique to sector combining operations and not applicable to more flexible dynamic configuration concepts. To better understand what sort of reconfigurations are acceptable or beneficial, more configuration change metrics should be developed and their distribution in current practice should be computed. This paper proposes a method to select a simple sequence of configurations among operational configurations to serve as a dynamic configuration baseline for future dynamic configuration concept assessments. New configuration change metrics are applied to the operational data to establish current day thresholds for these metrics. These thresholds are then corroborated, refined, or dismissed based on airspace practitioner feedback. The dynamic configuration baseline selection method uses a k-means clustering algorithm to select the sequence of configurations and trigger times from a given day of operational sector combination data. The clustering algorithm selects a simplified

  12. Atomistic Simulations on the Thermal Stability of the Antisite Pair in 3C- and 4H-SiC

    SciTech Connect

    Posselt, Matthias; Gao, Fei; Weber, William J.

    2006-03-31

    The thermal stability of the first-neighbor antisite pair configurations in 3C- and 4H-SiC is investigated by a comprehensive atomistic study. At first the structure and energetics of these defects is determined in order to check the accuracy of the Gao-Weber interatomic potential used. The results are comparable with literature data obtained by the density-functional theory. Then, the lifetime of the antisite pair configurations is calculated for temperatures between 800 and 2500 K. Both in 3C- and 4H-SiC the thermal stability of the antisite pairs is rather low. In contrast to previous theoretical interpretations, the antisite pair can be therefore not correlated with the DI photoluminescence center that is stable to above 2000 K. The atomic mechanisms during the recombination of the antisite pair in 3C-SiC and of three antisite pair configurations in 4H-SiC is a modified concerted exchange. Due to the different sizes of the silicon and the carbon atoms, this process is not identical with the concerted exchange in Si. Two intermediate metastable configurations found during the recombination are similar to the bond defect in Si. Since the SiC lattice contains two types of atoms, there are also two different types of bond defects. The two bond defects can be considered as the result of the incomplete recombination of a carbon vacancy and a neighboring mixed dumbbell interstitial. For selected temperatures the thermal stability of the antisite pair in 3C-SiC is investigated by molecular dynamics simulations that are based on the density-functional theory. Their results are very similar to those of the atomistic study, i.e. the Gao-Weber potential describes the antisite pair and its recombination reasonably well. The antisite pair in 4H-SiC with the two atoms on hexagonal sites has a slightly different formation energy than the other three antisite pair configurations in 4H-SiC. Its lifetime shows another dependence on the temperature, and its recombination is

  13. Orbiting pairs of walking droplets

    NASA Astrophysics Data System (ADS)

    Siefert, Emmanuel; Bush, John W. M.; Oza, Anand

    2015-11-01

    Droplets may self-propel on the surface of a vibrating fluid bath, pushed forward by their own Faraday pilot-wave field. We present the results of a combined experimental and theoretical investigation of the interaction of pairs of such droplets. Particular attention is given to characterizing the system's dependence on the vibrational forcing of the bath and the impact parameter of the walking droplets. Observed criteria for the capture and stability of orbital pairs are rationalized by accompanying theoretical developments. Thanks to the NSF.

  14. Improved Hodograph Method and the Amplitude-Phase Gradient Method to estimate the latitude dependence of the FLR frequency, plasma density, and the resonance width using data from a ground magnetometer pair: Application to CARISMA and MAGDAS station pairs in North America

    NASA Astrophysics Data System (ADS)

    Kawano, H.; Pilipenko, V.; Mann, I. R.; Milling, D. K.; Saita, S.; Kitamura, K.; Yumoto, K.; Yoshikawa, A.

    2014-12-01

    The Improved Hodograph Method (IHM below) and the Amplitude-Phase Gradient Method (APGM below) are both applied to data from two ground magnetometers latitudinally separated by ~100km and yield the field-line-resonance (FLR) frequency and the ionospheric resonance width as functions of the latitude; from the FLR frequency we can estimate the magnetospheric plasma mass density, and from the resonance width we can estimate the damping rate of FLR, which is related to how much of the FLR-generated ULF waves are absorbed by the ionosphere. The both methods apply FFT to the two magnetometers' data, and calculate the amplitude ratio and the cross phase from the two stations' data as functions of the frequency. From there the two methods use different approaches: IHM fits a curve to the obtained ratio (as a complex number including both the amplitude ratio and the cross phase) on the complex plane to separate out the non-FLR signal in the data, while APGM assumes that the obtained amplitude ratio and cross phase include the FLR signal only and obtains the FLR frequency and the resonance width in an algebraic manner. In this paper we apply the two methods to simultaneously observed data from ground station pairs of WAD (CGM latitude and longitude: 61.3 and 318.3) - WEYB (58.6, 320.9), LGRR (61.8, 332.4) - PINA (60.0, 331.8), and PINA - THRF (57.8, 331.5), where WAD belongs to MAGDAS/CPMN while the other four belong to CARISMA. We show that IHM can properly estimate the latitudinal profile of the resonance width (which is the improved point of IHM over the original Hodograph Method) by comparing the results of applying IHM to the LGRR-PINA and PINA-THRF pairs, located along the same meridian. We also compare the IHM and APGM results to support the above-stated advantage of IHM over APGM. In addition, comparing the results of applying IHM and APGM to WAD-WEYB and LGRR-PINA-THRF, having similar latitudes but different longitudes, we discuss the longitude dependence of the FLR

  15. Configurational entropy in thermoset polymers.

    PubMed

    Jensen, Martin; Jakobsen, Johnny

    2015-04-30

    The configurational entropy describes the atomic structure in a material and controls several material properties. Often the configurational entropy is determined through dielectric or calorimetric measurements where the difference between the entropies of the crystalline state and the amorphous state is determined. Many amorphous materials such as thermoset polymers have a high crystallization barrier, greatly limiting the applicability of the existing methods for determining the configurational entropy. In this work, a novel differential scanning calorimetry (DSC) method, based on measurement of the glass transition temperature at different heating rates, for determination of the configurational entropy is introduced. The theory behind the method has a universal character for amorphous materials, as it solely involves measurement of the glass transition temperature. The temperature dependency of the configurational entropy is determined for epoxy resins and PMMA (poly(methyl methacrylate)) to demonstrate the versatility of the method. On the basis of the findings of the introduced method, the influence of the degree of cross-linking and the chemical structure of the network is discussed. PMID:25844504

  16. Pairing effects in nuclear dynamic

    NASA Astrophysics Data System (ADS)

    Lacroix, Denis; Scamps, Guillaume; Tanimura, Yusuke

    2016-05-01

    In recent years, efforts have been made to account for super-fluidity in time-dependent mean-field description of nuclear dynamic [1-5]. Inclusion of pairing is important to achieve a realistic description of static properties of nuclei. Here,we show that pairing can also affect the nuclear motion. State of the art TDHF approach can describe from small to large amplitude collective motion as well as the collision between nuclei. Very recently, this microscopic approach has been improved to include pairing either in the BCS or HFB framework. Recent applications of the 3D TDHF + BCS (TDHF+BCS) model introduced in [4] will be presented. The role of super-fluidity on collective motion [6, 7], on one- and two-particle transfer [8] and on fission [9, 10] will be illustrated.

  17. Coherence of Coupled Dangling-Bond Pairs on the Silicon Surface

    NASA Astrophysics Data System (ADS)

    Shaterzadeh-Yazdi, Zahra

    We characterize coherent dynamics of closely-spaced dangling bond (DB) pairs positioned on a silicon surface and sharing an excess electron. We investigate whether a coupled-DB pair is a potential candidate for a charge qubit. A dangling bond is an atomic-scale entity that acts like a quantum dot. By shrinking the scale of the quantum dots and the spacing between them, we expect that the excess-electron tunneling rate increases dramatically with decreasing inter-dot separation, while decoherence scales weakly. Our analysis of the coherent dynamics of coupled-DB pairs shows promise in this respect. The extremely high tunneling rate of the DB excess charge greatly exceeds the expected decoherence rates for a silicon-based system, thereby overcoming the critical obstacle of charge qubits for quantum computing purposes. However, this scaling advantage comes at the price of requiring rapid control and readout. We devise a scheme for measuring the DB-pair dynamics, but investigating the fast control is beyond the scope of this thesis. Furthermore, we investigate the effect of the silicon-surface structure on the coherence of a coupled-DB pair. The silicon surface of interest is well patterned, but it has an anisotropic structure. Therefore, the coupling strength of a DB pair depends on the arrangement of the DBs on the silicon surface. We employ ab initio techniques and calculate the energy splitting for a wide variety of coupled DB-pair configurations on this surface. The results show that the energy splitting (and consequently the tunneling rate of the DB-pair excess charge) is a function of the DBs' location on the surface and also it strongly depends on the structural orientation of the DBs' orbital. Based on the results, DB-pair configurations are categorized into four groups, such that the changing rate of energy splitting versus DB-pair separation is different among the groups. Knowing about the effect of the surface structure on the DB-pair energy splitting is

  18. Fundamental aspects of recoupled pair bonds. I. Recoupled pair bonds in carbon and sulfur monofluoride

    SciTech Connect

    Dunning, Thom H. Xu, Lu T.; Takeshita, Tyler Y.

    2015-01-21

    The number of singly occupied orbitals in the ground-state atomic configuration of an element defines its nominal valence. For carbon and sulfur, with two singly occupied orbitals in their {sup 3}P ground states, the nominal valence is two. However, in both cases, it is possible to form more bonds than indicated by the nominal valence—up to four bonds for carbon and six bonds for sulfur. In carbon, the electrons in the 2s lone pair can participate in bonding, and in sulfur the electrons in both the 3p and 3s lone pairs can participate. Carbon 2s and sulfur 3p recoupled pair bonds are the basis for the tetravalence of carbon and sulfur, and 3s recoupled pair bonds enable sulfur to be hexavalent. In this paper, we report generalized valence bond as well as more accurate calculations on the a{sup 4}Σ{sup −} states of CF and SF, which are archetypal examples of molecules that possess recoupled pair bonds. These calculations provide insights into the fundamental nature of recoupled pair bonds and illustrate the key differences between recoupled pair bonds formed with the 2s lone pair of carbon, as a representative of the early p-block elements, and recoupled pair bonds formed with the 3p lone pair of sulfur, as a representative of the late p-block elements.

  19. International Space Station Configuration Analysis and Integration

    NASA Technical Reports Server (NTRS)

    Anchondo, Rebekah

    2016-01-01

    Ambitious engineering projects, such as NASA's International Space Station (ISS), require dependable modeling, analysis, visualization, and robotics to ensure that complex mission strategies are carried out cost effectively, sustainably, and safely. Learn how Booz Allen Hamilton's Modeling, Analysis, Visualization, and Robotics Integration Center (MAVRIC) team performs engineering analysis of the ISS Configuration based primarily on the use of 3D CAD models. To support mission planning and execution, the team tracks the configuration of ISS and maintains configuration requirements to ensure operational goals are met. The MAVRIC team performs multi-disciplinary integration and trade studies to ensure future configurations meet stakeholder needs.

  20. Insensitivity of the pressure dependences of characteristic energy scales in Ce1–xRxCoIn₅ (R=Yb,Y,Gd) to the electronic configuration of the rare-earth ion

    DOE PAGESBeta

    White, B. D.; Hamlin, J. J.; Huang, K.; Shu, L.; Lum, I. K.; Baumbach, R. E.; Janoschek, M.; Maple, M. B.

    2012-09-11

    Cooperative Ce and Yb valence fluctuations have recently been proposed as the mechanism responsible for stabilizing correlated electron phenomena in Ce₁₋xYbxCoIn₅ over an unexpectedly large range of concentrations. In order to better understand the origins and character of this stability, we have measured the effect of applied pressure on relevant energy scales such as the superconducting critical (Tc) and Kondo-lattice coherence (T*) temperatures of Ce₁₋xRxCoIn₅ with R=Yb, Y, and Gd. Electrical resistivity measurements were performed under applied pressure on samples doped with intermediate-valent Yb and stable-valent Gd and Y, and the responses of Tc and T* to increased pressure inmore » these systems are compared. The character of Tc(P) and T*(P) in Ce₁₋xRxCoIn₅ depends only on their respective ambient-pressure values Tc(0) and T*(0), independent of the electronic configuration of R or concentration x. The consequences of this result are discussed within the context of possible cooperative valence fluctuations in Ce₁₋xYbxCoIn₅.« less

  1. Insensitivity of the pressure dependences of characteristic energy scales in Ce1–xRxCoIn₅ (R=Yb,Y,Gd) to the electronic configuration of the rare-earth ion

    SciTech Connect

    White, B. D.; Hamlin, J. J.; Huang, K.; Shu, L.; Lum, I. K.; Baumbach, R. E.; Janoschek, M.; Maple, M. B.

    2012-09-11

    Cooperative Ce and Yb valence fluctuations have recently been proposed as the mechanism responsible for stabilizing correlated electron phenomena in Ce₁₋xYbxCoIn₅ over an unexpectedly large range of concentrations. In order to better understand the origins and character of this stability, we have measured the effect of applied pressure on relevant energy scales such as the superconducting critical (Tc) and Kondo-lattice coherence (T*) temperatures of Ce₁₋xRxCoIn₅ with R=Yb, Y, and Gd. Electrical resistivity measurements were performed under applied pressure on samples doped with intermediate-valent Yb and stable-valent Gd and Y, and the responses of Tc and T* to increased pressure in these systems are compared. The character of Tc(P) and T*(P) in Ce₁₋xRxCoIn₅ depends only on their respective ambient-pressure values Tc(0) and T*(0), independent of the electronic configuration of R or concentration x. The consequences of this result are discussed within the context of possible cooperative valence fluctuations in Ce₁₋xYbxCoIn₅.

  2. Finite Momentum Pairing and Spatially Varying Order Parameter in Proximitized HgTe Quantum Wells

    NASA Astrophysics Data System (ADS)

    Yacoby, Amir

    Conventional s-wave superconductivity is understood to arise from singlet pairing of electrons with opposite Fermi momenta, forming Cooper pairs whose net momentum is zero. Several recent studies have focused on structures where such conventional s-wave superconductors are coupled to systems with an unusual configuration of electronic spin and momentum at the Fermi surface. Under these conditions, the nature of the paired state can be modified and the system may even undergo a topological phase transition. Here we present measurements and theoretical calculations of several HgTe quantum wells coupled to either aluminum or niobium superconductors and subject to a magnetic field in the plane of the quantum well. By studying the oscillatory response of Josephson interference to the magnitude of the in-plane magnetic field, we find that the induced pairing within the quantum well oscillates between singlet and triplet pairing and is spatially varying. Cooper pairs acquire a tunable momentum that grows with magnetic field strength, directly reflecting the response of the spin-dependent Fermi surfaces to the in-plane magnetic field. Our new understanding of the interplay between spin physics and superconductivity introduces a way to spatially engineer the order parameter, as well as a general framework within which to investigate electronic spin texture at the Fermi surface of materials.

  3. Computer Lab Configuration.

    ERIC Educational Resources Information Center

    Wodarz, Nan

    2003-01-01

    Describes the layout and elements of an effective school computer lab. Includes configuration, storage spaces, cabling and electrical requirements, lighting, furniture, and computer hardware and peripherals. (PKP)

  4. Moment ratios and dynamic critical behavior of a reactive system with several absorbing configurations.

    PubMed

    de Andrade, M F; Figueiredo, W

    2011-03-01

    We determine the critical behavior of a reactive model with many absorbing configurations. Monomers A and B land on the sites of a linear lattice and can react depending on the state of their nearest-neighbor sites. The probability of a reaction depends on temperature of the catalyst as well as on the energy coupling between pairs of nearest-neighbor monomers. We employ Monte Carlo simulations to calculate the moments of the order parameter of the model as a function of temperature. Some ratios between pairs of moments are independent of temperature and are in the same universality class of the contact process. We also find the dynamical critical exponents of the model and we show that they are in the directed percolation universality class whatever the values of temperature. PMID:21517455

  5. Configuration Management Process Assessment Strategy

    NASA Technical Reports Server (NTRS)

    Henry, Thad

    2014-01-01

    Purpose: To propose a strategy for assessing the development and effectiveness of configuration management systems within Programs, Projects, and Design Activities performed by technical organizations and their supporting development contractors. Scope: Various entities CM Systems will be assessed dependent on Project Scope (DDT&E), Support Services and Acquisition Agreements. Approach: Model based structured against assessing organizations CM requirements including best practices maturity criteria. The model is tailored to the entity being assessed dependent on their CM system. The assessment approach provides objective feedback to Engineering and Project Management of the observed CM system maturity state versus the ideal state of the configuration management processes and outcomes(system). center dot Identifies strengths and risks versus audit gotcha's (findings/observations). center dot Used "recursively and iteratively" throughout program lifecycle at select points of need. (Typical assessments timing is Post PDR/Post CDR) center dot Ideal state criteria and maturity targets are reviewed with the assessed entity prior to an assessment (Tailoring) and is dependent on the assessed phase of the CM system. center dot Supports exit success criteria for Preliminary and Critical Design Reviews. center dot Gives a comprehensive CM system assessment which ultimately supports configuration verification activities.*

  6. Aircraft Configured for Flight in an Atmosphere Having Low Density

    NASA Technical Reports Server (NTRS)

    Croom, Mark A. (Inventor); Smith, Stephen C. (Inventor); Gelhausen, Paul A. (Inventor); Guynn, Mark D. (Inventor); Hunter, Craig A. (Inventor); Paddock, David A. (Inventor); Riddick, Steven E. (Inventor); Teter, Jr., John E. (Inventor)

    2012-01-01

    An aircraft is configured for flight in an atmosphere having a low density. The aircraft includes a fuselage, a pair of wings, and a rear stabilizer. The pair of wings extends from the fuselage in opposition to one another. The rear stabilizer extends from the fuselage in spaced relationship to the pair of wings. The fuselage, the wings, and the rear stabilizer each present an upper surface opposing a lower surface. The upper and lower surfaces have X, Y, and Z coordinates that are configured for flight in an atmosphere having low density.

  7. Contact Pairing Interaction for the Hartree-Fock-Bogoliubov Calculations

    SciTech Connect

    Dobaczewski, J.

    2001-10-18

    Properties of density-dependent contact pairing interactions in nuclei are discussed. It is shown that the pairing interaction that is intermediate between surface and volume pairing forces gives the pairing gaps that are compatible with the experimental odd-even mass staggering. Results of the deformed Hartree-Fock-Bogoliubov calculations for this ''mixed'' pairing interaction, and using the transformed harmonic oscillator basis, are presented.

  8. Matched-pair classification

    SciTech Connect

    Theiler, James P

    2009-01-01

    Following an analogous distinction in statistical hypothesis testing, we investigate variants of machine learning where the training set comes in matched pairs. We demonstrate that even conventional classifiers can exhibit improved performance when the input data has a matched-pair structure. Online algorithms, in particular, converge quicker when the data is presented in pairs. In some scenarios (such as the weak signal detection problem), matched pairs can be generated from independent samples, with the effect not only doubling the nominal size of the training set, but of providing the structure that leads to better learning. A family of 'dipole' algorithms is introduced that explicitly takes advantage of matched-pair structure in the input data and leads to further performance gains. Finally, we illustrate the application of matched-pair learning to chemical plume detection in hyperspectral imagery.

  9. Explicitly correlated multireference configuration interaction: MRCI-F12

    NASA Astrophysics Data System (ADS)

    Shiozaki, Toru; Knizia, Gerald; Werner, Hans-Joachim

    2011-01-01

    An internally contracted multireference configuration interaction is developed which employs wave functions that explicitly depend on the electron-electron distance (MRCI-F12). This MRCI-F12 method has the same applicability as the MRCI method, while having much improved basis-set convergence with little extra computational cost. The F12b approximation is used to arrive at a computationally efficient implementation. The MRCI-F12 method is applied to the singlet-triplet separation of methylene, the dissociation energy of ozone, properties of diatomic molecules, and the reaction barrier and exothermicity of the F + H{}_2 reaction. These examples demonstrate that already with basis sets of moderate size the method provides near complete basis set MRCI accuracy, and hence quantitative agreement with the experimental data. As a side product, we have also implemented the explicitly correlated multireference averaged coupled pair functional method (MRACPF-F12).

  10. Explicitly correlated multireference configuration interaction: MRCI-F12.

    PubMed

    Shiozaki, Toru; Knizia, Gerald; Werner, Hans-Joachim

    2011-01-21

    An internally contracted multireference configuration interaction is developed which employs wave functions that explicitly depend on the electron-electron distance (MRCI-F12). This MRCI-F12 method has the same applicability as the MRCI method, while having much improved basis-set convergence with little extra computational cost. The F12b approximation is used to arrive at a computationally efficient implementation. The MRCI-F12 method is applied to the singlet-triplet separation of methylene, the dissociation energy of ozone, properties of diatomic molecules, and the reaction barrier and exothermicity of the F + H(2) reaction. These examples demonstrate that already with basis sets of moderate size the method provides near complete basis set MRCI accuracy, and hence quantitative agreement with the experimental data. As a side product, we have also implemented the explicitly correlated multireference averaged coupled pair functional method (MRACPF-F12). PMID:21261336

  11. Configuration Effects on Liner Performance

    NASA Technical Reports Server (NTRS)

    Gerhold, Carl H.; Brown, Martha C.; Jones, Michael G.; Howerton, Brian M.

    2012-01-01

    The acoustic performance of a duct liner depends not only on the intrinsic properties of the liner but also on the configuration of the duct in which it is used. A series of experiments is performed in the NASA Langley Research Center Curved Duct Test Rig (at Mach 0.275) to evaluate the effect of duct configuration on the acoustic performance of single degree of freedom perforate-over-honeycomb liners. The liners form the sidewalls of the duct's test section. Variations of duct configuration include: asymmetric (liner on one side and hard wall opposite) and symmetric (liner on both sides) wall treatment; inlet and exhaust orientation, in which the sound propagates either against or with the flow; and straight and curved flow path. The effect that duct configuration has on the overall acoustic performance, particularly the shift in frequency and magnitude of peak attenuation, is quantified. The redistribution of incident mode content is shown. The liners constitute the side walls of the liner test section and the scatter of incident horizontal order 1 mode by the asymmetric treatment and order 2 mode by the symmetric treatment into order 0 mode is shown. Scatter of order 0 incident modes into higher order modes is also shown. This redistribution of mode content is significant because it indicates that the liner design can be manipulated such that energy is scattered into more highly attenuated modes, thus enhancing liner performance.

  12. Vortex pairs on surfaces

    SciTech Connect

    Koiller, Jair

    2009-05-06

    A pair of infinitesimally close opposite vortices moving on a curved surface moves along a geodesic, according to a conjecture by Kimura. We outline a proof. Numerical simulations are presented for a pair of opposite vortices at a close but nonzero distance on a surface of revolution, the catenoid. We conjecture that the vortex pair system on a triaxial ellipsoid is a KAM perturbation of Jacobi's geodesic problem. We outline some preliminary calculations required for this study. Finding the surfaces for which the vortex pair system is integrable is in order.

  13. Final Report on project Photoinduced Dipoles and Charge Pairs in Condensed Media

    SciTech Connect

    Braun, Charles L.

    2006-09-27

    find that the dipole moments increase strongly with solvent polarity. Under the simplifying assumption that the folded, contact configuration and the extended, solvent-separated configuration are the only two stable species after electron transfer quenching, the formation efficiencies of contact radical ion pairs (CRIPs) and solvent-separated ion pairs (SSRIPs) are estimated in different solvents. The results indicate that a significant fraction of the ion pairs exists as solvent-spearated ion pairs when the dielectric constant of the solvent is larger than 10 and that electron transfer quenching can indeed happen at large separations in polar solvents. Light-induced charge separation often occurs at the interfaces and surfaces in solar cells and other electro-optic devices. To produce a substantial photovoltaic effect, the electrically neutral excitons formed by photon absorption must diffuse to an interface and produce ion pairs by dissociation. Since low dielectric constants of 3-4 are typical for organic materials used to fabricate OPV cells, the geminate ion pairs formed after exciton dissociation are believed to have short separations and are strongly bound by Coulomb interaction. The binding energy can be estimated to be ~0.25 eV. However, the experimentally observed activation energies are typically less than 0.1 eV. The .weak temperature dependence of carrier photo generation indicates that, somehow, geminate ion pairs are formed at large separation or that some sort of energy assists separation of nearby geminate ion pairs into free ions. To understand the underlying mechanism behind the above observations; a model based on what we have learned from solution was developed for charge separation at interfaces or surfaces. It was proposed that, in order for loose radical ion pairs with long separations to escape in media with dielectric constants of 3-4, a potential barrier that can effectively stop their collapse is critically needed. Based on our model, it is

  14. EPR pairing dynamics in Hubbard model with resonant U

    PubMed Central

    Zhang, X. Z.; Song, Z.

    2016-01-01

    We study the dynamics of the collision between two fermions in Hubbard model with on-site interaction strength U. The exact solution shows that the scattering matrix for two-wavepacket collision is separable into two independent parts, operating on spatial and spin degrees of freedom, respectively. The S-matrix for spin configuration is equivalent to that of Heisenberg-type pulsed interaction with the strength depending on U and relative group velocity vr. This can be applied to create distant EPR pair, through a collision process for two fermions with opposite spins in the case of |vr/U| = 1, without the need for temporal control and measurement process. Multiple collision process for many particles is also discussed. PMID:26728282

  15. Cooper Pairs in Insulators?!

    ScienceCinema

    James Valles

    2010-01-08

    Nearly 50 years elapsed between the discovery of superconductivity and the emergence of the microscopic theory describing this zero resistance state. The explanation required a novel phase of matter in which conduction electrons joined in weakly bound pairs and condensed with other pairs into a single quantum state. Surprisingly, this Cooper pair formation has also been invoked to account for recently uncovered high-resistance or insulating phases of matter. To address this possibility, we have used nanotechnology to create an insulating system that we can probe directly for Cooper pairs. I will present the evidence that Cooper pairs exist and dominate the electrical transport in these insulators and I will discuss how these findings provide new insight into superconductor to insulator quantum phase transitions. 

  16. FEL phased array configurations

    NASA Astrophysics Data System (ADS)

    Shellan, Jeffrey B.

    1986-01-01

    The advantages and disadvantages of various phased array and shared aperture concepts for FEL configurations are discussed. Consideration is given to the characteristics of intra- and inter-micropulse phasing; intra-macropulse phasing; an internal coupled resonator configuration; and an injection locked oscillator array. The use of a master oscillator power amplifier (MOPA) configuration with multiple or single master oscillators for FELs is examined. The venetian blind, rotating plate, single grating, and grating rhomb shared aperture concepts are analyzed. It is noted that the shared aperture approach using a grating rhomb and the MOPA concept with a single master oscillator and a coupled resonator are useful for FEL phased array configurations; and the MOPA concept is most applicable.

  17. ION Configuration Editor

    NASA Technical Reports Server (NTRS)

    Borgen, Richard L.

    2013-01-01

    The configuration of ION (Inter - planetary Overlay Network) network nodes is a manual task that is complex, time-consuming, and error-prone. This program seeks to accelerate this job and produce reliable configurations. The ION Configuration Editor is a model-based smart editor based on Eclipse Modeling Framework technology. An ION network designer uses this Eclipse-based GUI to construct a data model of the complete target network and then generate configurations. The data model is captured in an XML file. Intrinsic editor features aid in achieving model correctness, such as field fill-in, type-checking, lists of valid values, and suitable default values. Additionally, an explicit "validation" feature executes custom rules to catch more subtle model errors. A "survey" feature provides a set of reports providing an overview of the entire network, enabling a quick assessment of the model s completeness and correctness. The "configuration" feature produces the main final result, a complete set of ION configuration files (eight distinct file types) for each ION node in the network.

  18. Electron pairing without superconductivity.

    PubMed

    Cheng, Guanglei; Tomczyk, Michelle; Lu, Shicheng; Veazey, Joshua P; Huang, Mengchen; Irvin, Patrick; Ryu, Sangwoo; Lee, Hyungwoo; Eom, Chang-Beom; Hellberg, C Stephen; Levy, Jeremy

    2015-05-14

    Strontium titanate (SrTiO3) is the first and best known superconducting semiconductor. It exhibits an extremely low carrier density threshold for superconductivity, and possesses a phase diagram similar to that of high-temperature superconductors--two factors that suggest an unconventional pairing mechanism. Despite sustained interest for 50 years, direct experimental insight into the nature of electron pairing in SrTiO3 has remained elusive. Here we perform transport experiments with nanowire-based single-electron transistors at the interface between SrTiO3 and a thin layer of lanthanum aluminate, LaAlO3. Electrostatic gating reveals a series of two-electron conductance resonances-paired electron states--that bifurcate above a critical pairing field Bp of about 1-4 tesla, an order of magnitude larger than the superconducting critical magnetic field. For magnetic fields below Bp, these resonances are insensitive to the applied magnetic field; for fields in excess of Bp, the resonances exhibit a linear Zeeman-like energy splitting. Electron pairing is stable at temperatures as high as 900 millikelvin, well above the superconducting transition temperature (about 300 millikelvin). These experiments demonstrate the existence of a robust electronic phase in which electrons pair without forming a superconducting state. Key experimental signatures are captured by a model involving an attractive Hubbard interaction that describes real-space electron pairing as a precursor to superconductivity. PMID:25971511

  19. Electron pairing without superconductivity

    NASA Astrophysics Data System (ADS)

    Cheng, Guanglei; Tomczyk, Michelle; Lu, Shicheng; Veazey, Joshua P.; Huang, Mengchen; Irvin, Patrick; Ryu, Sangwoo; Lee, Hyungwoo; Eom, Chang-Beom; Hellberg, C. Stephen; Levy, Jeremy

    2015-05-01

    Strontium titanate (SrTiO3) is the first and best known superconducting semiconductor. It exhibits an extremely low carrier density threshold for superconductivity, and possesses a phase diagram similar to that of high-temperature superconductors--two factors that suggest an unconventional pairing mechanism. Despite sustained interest for 50 years, direct experimental insight into the nature of electron pairing in SrTiO3 has remained elusive. Here we perform transport experiments with nanowire-based single-electron transistors at the interface between SrTiO3 and a thin layer of lanthanum aluminate, LaAlO3. Electrostatic gating reveals a series of two-electron conductance resonances--paired electron states--that bifurcate above a critical pairing field Bp of about 1-4 tesla, an order of magnitude larger than the superconducting critical magnetic field. For magnetic fields below Bp, these resonances are insensitive to the applied magnetic field; for fields in excess of Bp, the resonances exhibit a linear Zeeman-like energy splitting. Electron pairing is stable at temperatures as high as 900 millikelvin, well above the superconducting transition temperature (about 300 millikelvin). These experiments demonstrate the existence of a robust electronic phase in which electrons pair without forming a superconducting state. Key experimental signatures are captured by a model involving an attractive Hubbard interaction that describes real-space electron pairing as a precursor to superconductivity.

  20. Electron pairing without superconductivity

    NASA Astrophysics Data System (ADS)

    Levy, Jeremy

    Strontium titanate (SrTiO3) is the first and best known superconducting semiconductor. It exhibits an extremely low carrier density threshold for superconductivity, and possesses a phase diagram similar to that of high-temperature superconductors--two factors that suggest an unconventional pairing mechanism. Despite sustained interest for 50 years, direct experimental insight into the nature of electron pairing in SrTiO3 has remained elusive. Here we perform transport experiments with nanowire-based single-electron transistors at the interface between SrTiO3 and a thin layer of lanthanum aluminate, LaAlO3. Electrostatic gating reveals a series of two-electron conductance resonances--paired electron states--that bifurcate above a critical pairing field Bp of about 1-4 tesla, an order of magnitude larger than the superconducting critical magnetic field. For magnetic fields below Bp, these resonances are insensitive to the applied magnetic field; for fields in excess of Bp, the resonances exhibit a linear Zeeman-like energy splitting. Electron pairing is stable at temperatures as high as 900 millikelvin, well above the superconducting transition temperature (about 300 millikelvin). These experiments demonstrate the existence of a robust electronic phase in which electrons pair without forming a superconducting state. Key experimental signatures are captured by a model involving an attractive Hubbard interaction that describes real-space electron pairing as a precursor to superconductivity. Support from AFOSR, ONR, ARO, NSF, DOE and NSSEFF is gratefully acknowledged.

  1. CFD Simulations of Tiltrotor Configurations in Hover

    NASA Technical Reports Server (NTRS)

    Potsdam, Mark a.; Strawn, Roger C.

    2002-01-01

    Navier-Stokes computational fluid dynamics calculations are presented for isolated, half-span, and full-span V-22 tiltrotor hover configurations. These computational results extend the validity of CFD hover methodology beyond conventional rotorcraft applications to tiltrotor configurations. Computed steady-state, isolated rotor performance agrees well with experimental measurements, showing little sensitivity to grid resolution. However, blade-vortex interaction flowfield details are sensitive to numerical dissipation and are more difficult to model accurately. Time-dependent, dynamic, half- and full-span installed configurations show sensitivities in performance to the tiltrotor fountain flow. As such, the full-span configuration exhibits higher rotor performance and lower airframe download than the half-span configuration. Half-span rotor installation trends match available half-span data, and airframe downloads are reasonably well predicted. Overall, the CFD solutions provide a wealth of flowfield details that can be used to analyze and improve tiltrotor aerodynamic performance.

  2. Seniority zero pair coupled cluster doubles theory

    SciTech Connect

    Stein, Tamar; Henderson, Thomas M.; Scuseria, Gustavo E.

    2014-06-07

    Coupled cluster theory with single and double excitations accurately describes weak electron correlation but is known to fail in cases of strong static correlation. Fascinatingly, however, pair coupled cluster doubles (p-CCD), a simplified version of the theory limited to pair excitations that preserve the seniority of the reference determinant (i.e., the number of unpaired electrons), has mean field computational cost and is an excellent approximation to the full configuration interaction (FCI) of the paired space provided that the orbital basis defining the pairing scheme is adequately optimized. In previous work, we have shown that optimization of the pairing scheme in the seniority zero FCI leads to a very accurate description of static correlation. The same conclusion extends to p-CCD if the orbitals are optimized to make the p-CCD energy stationary. We here demonstrate these results with numerous examples. We also explore the contributions of different seniority sectors to the coupled cluster doubles (CCD) correlation energy using different orbital bases. We consider both Hartree-Fock and Brueckner orbitals, and the role of orbital localization. We show how one can pair the orbitals so that the role of the Brueckner orbitals at the CCD level is retained at the p-CCD level. Moreover, we explore ways of extending CCD to accurately describe strongly correlated systems.

  3. Determinants of Chromosome Architecture: Insulator Pairing in cis and in trans

    PubMed Central

    Fujioka, Miki; Mistry, Hemlata; Schedl, Paul; Jaynes, James B.

    2016-01-01

    The chromosomes of multicellular animals are organized into a series of topologically independent looped domains. This domain organization is critical for the proper utilization and propagation of the genetic information encoded by the chromosome. A special set of architectural elements, called boundaries or insulators, are responsible both for subdividing the chromatin into discrete domains and for determining the topological organization of these domains. Central to the architectural functions of insulators are homologous and heterologous insulator:insulator pairing interactions. The former (pairing between copies of the same insulator) dictates the process of homolog alignment and pairing in trans, while the latter (pairing between different insulators) defines the topology of looped domains in cis. To elucidate the principles governing these architectural functions, we use two insulators, Homie and Nhomie, that flank the Drosophila even skipped locus. We show that homologous insulator interactions in trans, between Homie on one homolog and Homie on the other, or between Nhomie on one homolog and Nhomie on the other, mediate transvection. Critically, these homologous insulator:insulator interactions are orientation-dependent. Consistent with a role in the alignment and pairing of homologs, self-pairing in trans is head-to-head. Head-to-head self-interactions in cis have been reported for other fly insulators, suggesting that this is a general principle of self-pairing. Homie and Nhomie not only pair with themselves, but with each other. Heterologous Homie-Nhomie interactions occur in cis, and we show that they serve to delimit a looped chromosomal domain that contains the even skipped transcription unit and its associated enhancers. The topology of this loop is defined by the heterologous pairing properties of Homie and Nhomie. Instead of being head-to-head, which would generate a circular loop, Homie-Nhomie pairing is head-to-tail. Head-to-tail pairing in cis

  4. Determinants of Chromosome Architecture: Insulator Pairing in cis and in trans.

    PubMed

    Fujioka, Miki; Mistry, Hemlata; Schedl, Paul; Jaynes, James B

    2016-02-01

    The chromosomes of multicellular animals are organized into a series of topologically independent looped domains. This domain organization is critical for the proper utilization and propagation of the genetic information encoded by the chromosome. A special set of architectural elements, called boundaries or insulators, are responsible both for subdividing the chromatin into discrete domains and for determining the topological organization of these domains. Central to the architectural functions of insulators are homologous and heterologous insulator:insulator pairing interactions. The former (pairing between copies of the same insulator) dictates the process of homolog alignment and pairing in trans, while the latter (pairing between different insulators) defines the topology of looped domains in cis. To elucidate the principles governing these architectural functions, we use two insulators, Homie and Nhomie, that flank the Drosophila even skipped locus. We show that homologous insulator interactions in trans, between Homie on one homolog and Homie on the other, or between Nhomie on one homolog and Nhomie on the other, mediate transvection. Critically, these homologous insulator:insulator interactions are orientation-dependent. Consistent with a role in the alignment and pairing of homologs, self-pairing in trans is head-to-head. Head-to-head self-interactions in cis have been reported for other fly insulators, suggesting that this is a general principle of self-pairing. Homie and Nhomie not only pair with themselves, but with each other. Heterologous Homie-Nhomie interactions occur in cis, and we show that they serve to delimit a looped chromosomal domain that contains the even skipped transcription unit and its associated enhancers. The topology of this loop is defined by the heterologous pairing properties of Homie and Nhomie. Instead of being head-to-head, which would generate a circular loop, Homie-Nhomie pairing is head-to-tail. Head-to-tail pairing in cis

  5. Complete particle-pair annihilation as a dynamical signature of the spectral singularity

    SciTech Connect

    Li, G.R.; Zhang, X.Z.; Song, Z.

    2014-10-15

    Motivated by the physical relevance of a spectral singularity of interacting many-particle system, we explore the dynamics of two bosons as well as fermions in one-dimensional system with imaginary delta interaction strength. Based on the exact solution, it shows that the two-particle collision leads to amplitude-reduction of the wave function. For fermion pair, the amplitude-reduction depends on the spin configuration of two particles. In both cases, the residual amplitude can vanish when the relative group velocity of two single-particle Gaussian wave packets with equal width reaches the magnitude of the interaction strength, exhibiting complete particle-pair annihilation at the spectral singularity. - Highlights: • We investigate the physical relevance of a spectral singularity. • The two-particle collision leads to amplitude-reduction of the wave function. • There is a singularity spectrum which leads to complete particle-pair annihilation. • Complete particle-pair annihilation can only occur for two distinguishable bosons and singlet fermions. • Pair annihilation provides a detection method of the spectral singularity in the experiment.

  6. Pairing interaction effects in exciton level densities

    SciTech Connect

    Fu, C.Y.

    1989-01-01

    Recent progress in pairing corrections for exciton state-density formulas used in pre-compound nuclear reaction theories is reviewed. These correction factors are, strictly speaking, dependent on the nuclear excitation energy U and the exciton number n. A simple formula for (U,n)-dependent pairing corrections has been derived, based on the BCS pairing equations for constant single-particle spacing, for the exciton state-density formula for one kind of Fermion. It has been shown that the constant-pairing-energy correction used in standard state-density formulas, such U{sub 0} in Gilbert and Cameron, is a limiting case of the general (U,n)-dependent results. Spin cutoff factors with pairing effects were also obtained using the same theory and parameterized into an explicit (U,n)-dependent function, thereby defining a simple exciton level-density formula for applications in quantum mechanical precompound theories. Preliminary results from extending such simple pairing-interaction representations to level-density formulas for two kinds of Fermions are summarized. The results show that the ratios in the exciton level densities in the one-Fermion and two-Fermion approaches vary with both U and n, thus likely leading to differences in calculated compound to precompound ratios. However, the differences in the spin cutoff factors in the two cases are found to be rather small. 12 refs., 3 figs.

  7. Analytical calculation of spectral phase of grism pairs by the geometrical ray tracing method

    NASA Astrophysics Data System (ADS)

    Rahimi, L.; Askari, A. A.; Saghafifar, H.

    2016-07-01

    The most optimum operation of a grism pair is practically approachable when an analytical expression of its spectral phase is in hand. In this paper, we have employed the accurate geometrical ray tracing method to calculate the analytical phase shift of a grism pair, at transmission and reflection configurations. As shown by the results, for a great variety of complicated configurations, the spectral phase of a grism pair is in the same form of that of a prism pair. The only exception is when the light enters into and exits from different facets of a reflection grism. The analytical result has been used to calculate the second-order dispersions of several examples of grism pairs in various possible configurations. All results are in complete agreement with those from ray tracing method. The result of this work can be very helpful in the optimal design and application of grism pairs at various configurations.

  8. Multiple forearm robotic elbow configuration

    SciTech Connect

    Fisher, J.J.

    1990-09-11

    This patent describes a dual forearmed robotic elbow configuration comprises a main arm having a double elbow from which two coplanar forearms depend, two actuators carried in the double elbow for moving the forearms, and separate, independent end effectors, operated by a cable carried from the main arm through the elbow, is attached to the distal end of each forearm. Coiling the cables around the actuators prevents bending or kinking when the forearms are rotated 360 degrees. The end effectors can have similar or different capabilities. Actuator canisters within the dual elbow are modular for rapid replacement or maintenance. Coarse and fine resolver transducers within the actuators provide accurate position referencing information.

  9. Multiple forearm robotic elbow configuration

    SciTech Connect

    Fisher, John J.

    1990-01-01

    A dual forearmed robotic elbow configuration comprises a main arm having a double elbow from which two coplanar forearms depend, two actuators carried in the double elbow for moving the forearms, and separate, independent end effectors, operated by a cable carried from the main arm through the elbow, is attached to the distal end of each forearm. Coiling the cables around the actuators prevents bending or kinking when the forearms are rotated 360 degrees. The end effectors can have similar or different capabilities. Actuator cannisters within the dual elbow are modular for rapid replacement or maintenance. Coarse and fine resolver transducers within the actuators provide accurate position referencing information.

  10. Dimensional regularization in configuration space

    SciTech Connect

    Bollini, C.G. |; Giambiagi, J.J.

    1996-05-01

    Dimensional regularization is introduced in configuration space by Fourier transforming in {nu} dimensions the perturbative momentum space Green functions. For this transformation, the Bochner theorem is used; no extra parameters, such as those of Feynman or Bogoliubov and Shirkov, are needed for convolutions. The regularized causal functions in {ital x} space have {nu}-dependent moderated singularities at the origin. They can be multiplied together and Fourier transformed (Bochner) without divergence problems. The usual ultraviolet divergences appear as poles of the resultant analytic functions of {nu}. Several examples are discussed. {copyright} {ital 1996 The American Physical Society.}