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Sample records for configuration dependent pairing

  1. Absolute configuration determination using enantiomeric pairs of molecularly imprinted polymers.

    PubMed

    Meador, Danielle S; Spivak, David A

    2014-03-07

    A new method for determination of absolute configuration (AC) is demonstrated using an enantiomeric pair of molecularly imprinted polymers, referred to as "DuoMIPs". The ratio of HPLC capacity factors (k') for the analyte on each of the DuoMIPs is defined as the γ factor and can be used to determine AC when above 1.2. A mnemonic based on the complementary binding geometry of the DuoMIPs was used to aid in understanding and prediction of AC.

  2. Effective pairing interactions with isospin density dependence

    SciTech Connect

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

    2008-05-15

    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 density-dependent pairing interactions recently derived from a microscopic nucleon-nucleon interaction. These interactions have an isovector component so that the pairing gaps in symmetric and neutron matter are reproduced. Our calculations well account for the experimental data for the neutron number dependence of binding energy, two-neutron separation energy, and odd-even mass staggering of these isotopes. This result suggests that by introducing the isovector term in the pairing interaction, one can construct a global effective pairing interaction that is applicable to nuclei in a wide range of the nuclear chart. It is also shown with the local density approximation that the pairing field deduced from the pairing gaps in infinite matter reproduces qualitatively well the pairing field for finite nuclei obtained with the HFB method.

  3. Influence of the absolute configuration of npe-caged cytosine on DNA single base pair stability.

    PubMed

    Steinert, Hannah S; Schäfer, Florian; Jonker, Hendrik R A; Heckel, Alexander; Schwalbe, Harald

    2014-01-20

    Photolabile protecting groups are a versatile tool to trigger reactions by light irradiation. In this study, we have investigated the influence of the absolute configuration of the 1-(2-nitrophenyl)ethyl (NPE) cage group on a 15-base-pair duplex DNA. Using UV melting, we determined the global stability of the unmodified and the selectively (S)- and (R)-NPE-modified DNA sequences, respectively. We observe a differently destabilizing effect for the two NPE stereoisomers on the global stability. Analysis of the temperature dependence of imino proton exchange rates measured by NMR spectroscopy reveals that this effect can be attributed to decreased base pair stabilities of the caged and the 3'-neighbouring base pair, respectively. Furthermore, our NMR based structural models of the modified duplexes provide a structural basis for the distinct effect of the (S)- and the (R)-NPE group. Copyright © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  4. 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.

  5. Photon pair production from a hot atomic ensemble in the diamond configuration

    NASA Astrophysics Data System (ADS)

    Willis, Richard Thomas

    This thesis discusses four-wave mixing (4WM) in a warm ensemble of rubidium using the diamond configuration level structure. Both classical 4WM and nonclassical photon-pair production are investigated. Quantum information science has spawned a great amount of experimental work on the interaction of light with collective modes of excitation in atomic ensembles. Plans to build quantum networks and quantum repeaters with atom ensembles take advantage of nonlinear interactions to produce and store non-classical states of light. These technologies will require photon sources that not only generate nonclassical light, but also resonant, narrow band light. Here we investigate a system which could be used as such a source. We take advantage of the 4WM interaction in a warm ensemble of Rubidium atoms. Our scheme utilizes the diamond energy level configuration which, in rubidium, allows for correlated pairs at telecommunications wavelengths. We start by examining the properties of classical 4WM in the system. We measure the resonance structure and see that it can be understood in terms of velocity class selective resonant enhancement and power splitting effects. The efficiency of the process is low and limited by linear absorption of the pumps. Our observations agree with a semi-classical Maxwell-Bloch theoretical treatment. Next we observe pair generation by spontaneous 4WM from the warm ensemble. The temporal profile of the cross-correlation function (CCF) for the photons depends on pump-laser power and detuning. This allows us to produce biphotons with controllable spectra. A simple quantum optical theoretical treatment based on linear filtering gives qualitative agreement with the data. We show that the photon pairs are polarization entangled, clearly violating Bell's Inequality. A perturbative quantum optical treatment predicts the polarization state of the pairs and agrees with our measurements. We analyze the photon statistics of the source and find the largest

  6. 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

  7. 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.

  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. Pair supersolid with atom-pair hopping on the state-dependent triangular lattice

    NASA Astrophysics Data System (ADS)

    Zhang, Wanzhou; Yin, Ruoxi; Wang, Yancheng

    2013-11-01

    degeneracy of pair solids in classical limits. We describe the experimental realization of pair tunneling on state dependent lattice.

  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. Age-dependent trajectories differ between within-pair and extra-pair paternity success.

    PubMed

    Hsu, Y-H; Simons, M J P; Schroeder, J; Girndt, A; Winney, I S; Burke, T; Nakagawa, S

    2017-02-24

    Reproductive success is associated with age in many taxa, increasing in early life followed by reproductive senescence. In socially monogamous but genetically polygamous species, this generates the interesting possibility of differential trajectories of within-pair and extra-pair siring success with age in males. We investigate these relationships simultaneously using within-individual analyses with 13 years of data from an insular house sparrow (Passer domesticus) population. As expected, we found that both within- and extra-pair paternity success increased with age, followed by a senescence-like decline. However, the age trajectories of within- and extra-pair paternity successes differed significantly, with the extra-pair paternity success increasing faster, although not significantly, in early life, and showing a delayed decline by 1.5 years on average later in life compared to within-pair paternity success. These different trajectories indicate that the two alternative mating tactics should have age-dependent pay-offs. Males may partition their reproductive effort between within- and extra-pair matings depending on their current age to reap the maximal combined benefit from both strategies. The interplay between these mating strategies and age-specific mortality may explain the variation in rates of extra-pair paternity observed within and between species.

  12. 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.

  13. Three-dimensional dynamics of relativistic flows in pair plasmas with force-free magnetic configuration

    NASA Astrophysics Data System (ADS)

    Sakai, Jun-Ichi; Matsuo, Akira

    2004-06-01

    Dynamics of the relativistic flow in pair plasmas with force-free magnetic configuration is investigated by using a three-dimensional fully relativistic electromagnetic particle-in-cell code. This study is an extension of the work by Haruki and Sakai [Phys. Plasmas 8, 1538 (2001)] that was done in a two-dimensional force-free magnetic configuration. They found that during the early stage of the interaction there occurs the streaming instability, which induces the electromagnetic perturbations associated with generation of quasi-static magnetic field. In the nonlinear stage the force-free magnetic field becomes unstable against the firehose instability and then magnetic islands are formed through magnetic reconnection. The dissipated magnetic field energy is converted to the plasma heating as well as the high-energy particle production. It is found that the three-dimensional configuration could result in completely different dynamics, except for the initial phase where the streaming instability develops. It is also found that the dynamical interaction between the force-free magnetic configuration and the relativistic plasma flows develops sequentially through four different physical processes: (I) The phase of streaming instability, (II) the phase of magnetic reconnection triggered by the first streaming instability, (III) the phase of Alfvén wave excitation through the magnetic reconnection process, and (IV) the phase of dissipation of the Alfvén waves through the magnetic reconnection. It is shown that three-dimensional Alfvén waves with helical magnetic structures can be excited through complicated three-dimensional tearing instability triggered from the streaming instability. During these dynamical processes the pair plasma can be heated through the magnetic reconnection and also the high-energy particles are generated. The interaction process between the force-free collisionless plasmas and the relativistic plasma flows may play an important role for the

  14. [Under what conditions does G.C Watson-Crick DNA base pair acquire all four configurations characteristic for A.T Watson-Crick DNA base pair?].

    PubMed

    Brovarets', O O

    2013-01-01

    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 the Löwdin's G*.C* DNA base pair formed by the mutagenic tautomers can acquire, as the A-T Watson-Crick DNA base pair, four biologically important configurations, namely: Watson-Crick, reverse Watson-Crick, Hoogsteen and reverse Hoogsteen. This fact demonstrates rather unexpected role of the tautomerisation of the one of the Watson-Crick DNA base pairs, in particular, via double proton transfer: exactly the G.C-->G*.C* tautomerisation allows to overcome steric hindrances for the implementation of the above mentioned configurations. Geometric, electron-topological and energetic properties of the H-bonds that stabilise the studied pairs, as well as the energetic characteristics of the latters are presented.

  15. A new pair of enantiomeric lignans from the fruits of Morinda citrifolia and their absolute configuration.

    PubMed

    Liu, Wen-Jian; Chen, Yue-Juan; Chen, Dan-Na; Wu, Ya-Ping; Gao, Yu-Jie; Li, Jing; Zhong, Wen-Jun; Jiang, Lin

    2017-09-07

    A new pair of sesamin-type lignan enantiomers (±)-morifolia A (1a/1b) together with eight known analogues (2-9) were isolated from the fruits of Morinda citrifolia. Their structures were established by spectroscopic data and the absolute configurations of 1a/1b were determined by ECD calculation. All compounds were examined for their inhibitory effects on the nitric oxide (NO) production induced by lipopolysaccharide (LPS) in RAW 264.7 macrophages, and compounds 1a, 1b, 2-4 and 7-9 exhibited pronounced inhibition with IC50 values in the range of 1.97-8.01 (μM, being more active than the positive control, quercetin (IC50 = 15.32 (M).

  16. A new non-perturbative time-dependent string configuration

    SciTech Connect

    Alexandre, Jean

    2007-11-20

    A time-dependent bosonic string configuration is discussed, in graviton and dilaton backgrounds, which leads to Weyl-symmetry beta-functions which are homogeneous in X{sup 0}, to any order in {alpha}{sup '}. As a consequence, a string reparametrization can always be implemented, such that beta functions can be cancelled, to any order in {alpha}{sup '}. This non-perturbative conformal invariance is valid for any target space dimension, and leads to a power law expanding Universe, for which the power vanishes if a specific relation between the dimension and dilaton amplitude holds. Finally, D = 4 is the minimum dimension (in the case of a spherical world sheet) for which this configuration is consistent with a Wick rotation in a Minkowski target space.

  17. Observer dependence of bubble nucleation and Schwinger pair production

    SciTech Connect

    Garriga, Jaume; Kanno, Sugumi; Vilenkin, Alexander; Sasaki, Misao; Soda, Jiro E-mail: sugumi@cosmos.phy.tufts.edu E-mail: jiro@tap.scphys.kyoto-u.ac.jp

    2012-12-01

    Pair production in a constant electric field is closely analogous to bubble nucleation in a false vacuum. The classical trajectories of the pairs are Lorentz invariant, but it appears that this invariance should be broken by the nucleation process. Here, we use a model detector, consisting of other particles interacting with the pairs, to investigate how pair production is seen by different Lorentzian observers. We focus on the idealized situation where a constant external electric field is present for an infinitely long time, and we consider the in-vacuum state for a charged scalar field that describes the nucleating pairs. The in-vacuum is defined in terms of modes which are positive frequency in the remote past. Even though the construction uses a particular reference frame and a gauge where the vector potential is time dependent, we show explicitly that the resulting quantum state is Lorentz invariant. We then introduce a ''detector'' particle which interacts with the nucleated pairs, and show that all Lorentzian observers will see the particles and antiparticles nucleating preferentially at rest in the detector's rest frame. Similar conclusions are expected to apply to bubble nucleation in a sufficiently long lived vacuum. We also comment on certain unphysical aspects of the Lorentz invariant in-vacuum, associated with the fact that it contains an infinite density of particles. This can be easily remedied by considering Lorentz breaking initial conditions.

  18. Partial preferential chromosome pairing is genotype dependent in tetraploid rose.

    PubMed

    Bourke, Peter M; Arens, Paul; Voorrips, Roeland E; Esselink, G Danny; Koning-Boucoiran, Carole F S; Van't Westende, Wendy P C; Santos Leonardo, Tiago; Wissink, Patrick; Zheng, Chaozhi; van Geest, Geert; Visser, Richard G F; Krens, Frans A; Smulders, Marinus J M; Maliepaard, Chris

    2017-04-01

    It has long been recognised that polyploid species do not always neatly fall into the categories of auto- or allopolyploid, leading to the term 'segmental allopolyploid' to describe everything in between. The meiotic behaviour of such intermediate species is not fully understood, nor is there consensus as to how to model their inheritance patterns. In this study we used a tetraploid cut rose (Rosa hybrida) population, genotyped using the 68K WagRhSNP array, to construct an ultra-high-density linkage map of all homologous chromosomes using methods previously developed for autotetraploids. Using the predicted bivalent configurations in this population we quantified differences in pairing behaviour among and along homologous chromosomes, leading us to correct our estimates of recombination frequency to account for this behaviour. This resulted in the re-mapping of 25 695 SNP markers across all homologues of the seven rose chromosomes, tailored to the pairing behaviour of each chromosome in each parent. We confirmed the inferred differences in pairing behaviour among chromosomes by examining repulsion-phase linkage estimates, which also carry information about preferential pairing and recombination. Currently, the closest sequenced relative to rose is Fragaria vesca. Aligning the integrated ultra-dense rose map with the strawberry genome sequence provided a detailed picture of the synteny, confirming overall co-linearity but also revealing new genomic rearrangements. Our results suggest that pairing affinities may vary along chromosome arms, which broadens our current understanding of segmental allopolyploidy. © 2017 The Authors The Plant Journal published by John Wiley & Sons Ltd and Society for Experimental Biology.

  19. 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.

  20. 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.

  1. 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.

  2. 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.

  3. Nuclear inertia from the time dependent pairing equations

    NASA Astrophysics Data System (ADS)

    Mirea, M.

    2016-10-01

    In a dynamical system, the momenta of inertia and the effective masses are not adiabatic quantities, but are dynamical ones that depend on the dissipated energy accumulated during motion. However, these parameters are calculated for adiabatic nuclear systems, leaving no room for dissipated energy. In this work, a formalism is elaborated in order to derive simultaneously the nuclear momenta of inertia and the effective masses by taking into account the appearance of dissipated energy for large amplitude motion of the nuclear system. The expressions that define the inertia are obtained from the variational principle. The same principle manages the time dependent pairing equations, offering estimations of the averaged dissipation energy for large amplitude motions. The model is applied to 232Th fission. The fission barrier was calculated along the least action trajectory. The dissipation energy, effective mass and moment of inertia are determined for different values of the collective velocities. The dissipation increases with the internuclear velocity in binary disintegration processes and modifies the effective mass parameters. We observed that the inertia decreases as long as the collective velocity increases to some moderate values and begins to grow for larger collective velocities. So, a dependence between the cranking mass parameters and the intrinsic excitation energy is evidenced. In order to investigate the overall effect, the half-lives are predicted for adiabatic and dynamics simulations.

  4. Dependence of the configurational entropy on amorphous structures of a hard-sphere fluid

    NASA Astrophysics Data System (ADS)

    Mondal, Arijit; Premkumar, Leishangthem; Das, Shankar P.

    2017-07-01

    The free energy of a hard-sphere fluid for which the average energy is trivial signifies how its entropy changes with packing. The packing ηf at which the free energy of the crystalline state becomes lower than that of the disordered fluid state marks the freezing point. For packing fractions η >ηf of the hard-sphere fluid, we use the modified weighted density functional approximation to identify metastable free energy minima intermediate between uniform fluid and crystalline states. The distribution of the sharply localized density profiles, i.e., the inhomogeneous density field ρ (x ) characterizing the metastable state is primarily described by a pair function gs(η /η0) . η0 is a structural parameter such that for η =η0 the pair function is identical to that for the Bernal random structure. The configurational entropy Sc of the metastable hard-sphere fluid is calculated by subtracting the corresponding vibrational entropy from the total entropy. The extrapolated Sc vanishes as η →ηK and ηK is in agreement with other works. The dependence of ηK on the structural parameter η0 is obtained.

  5. Chiral separation and absolute configurations of two pairs of racemic polyprenylated benzophenones from Hypericum sampsonii.

    PubMed

    Tian, Wen-Jing; Qiu, Yu-Qin; Chen, Hai-Feng; Jin, Xiao-Jie; Yao, Xiao-Jun; Dai, Yi; Yao, Xin-Sheng

    2017-01-01

    (±) Sampsonins A-B (1-2), two pairs of racemic polyprenylated benzophenones, were isolated from the aerial parts of Hypericum sampsonii and successfully separated by chiral HPLC column. Their structures were elucidated by spectroscopic analyses, X-ray diffraction analysis, and quantum chemical calculation of ECD method. Besides, the plausible biogenetic pathways of 1-2 were proposed, and all of them were evaluated for RXRα transcriptional-inhibitory activities and cytotoxicity against HeLa cells.

  6. 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

    2012-05-07

    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.

  7. [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.

  8. 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

  9. 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.

  10. 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.

  11. 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.

  12. 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.

  13. 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.

  14. 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.

  15. 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.

  16. Temperature-dependent isovector pairing gap equations using a path integral approach

    SciTech Connect

    Fellah, M.; Allal, N. H.; Belabbas, M.; Oudih, M. R.; Benhamouda, N.

    2007-10-15

    Temperature-dependent isovector neutron-proton (np) pairing gap equations have been established by means of the path integral approach. These equations generalize the BCS ones for the pairing between like particles at finite temperature. The method has been numerically tested using the one-level model. It has been shown that the gap parameter {delta}{sub np} has a behavior analogous to that of {delta}{sub nn} and {delta}{sub pp} as a function of the temperature: one notes the presence of a critical temperature. Moreover, it has been shown that the isovector pairing effects remain beyond the critical temperature that corresponds to the pairing between like particles.

  17. Combining symmetry breaking and restoration with configuration interaction: A highly accurate many-body scheme applied to the pairing Hamiltonian

    NASA Astrophysics Data System (ADS)

    Ripoche, J.; Lacroix, D.; Gambacurta, D.; Ebran, J.-P.; Duguet, T.

    2017-01-01

    Background: Ab initio many-body methods have been developed over the past ten years to address mid-mass nuclei. In their best current level of implementation, their accuracy is of the order of a few percent error on the ground-state correlation energy. Recently implemented variants of these methods are operating a breakthrough in the description of medium-mass open-shell nuclei at a polynomial computational cost while putting state-of-the-art models of internucleon interactions to the test. Purpose: As progress in the design of internucleon interactions is made, and as questions one wishes to answer are refined in connection with increasingly available experimental data, further efforts must be made to tailor many-body methods that can reach an even higher precision for an even larger number of observable quantum states or nuclei. The objective of the present work is to contribute to such a quest by designing and testing a new many-body scheme. Methods: We formulate a truncated configuration-interaction method that consists of diagonalizing the Hamiltonian in a highly truncated subspace of the total N -body Hilbert space. The reduced Hilbert space is generated via the particle-number projected BCS state along with projected seniority-zero two- and four-quasiparticle excitations. Furthermore, the extent by which the underlying BCS state breaks U(1 ) symmetry is optimized in the presence of the projected two- and four-quasiparticle excitations. This constitutes an extension of the so-called restricted variation after projection method in use within the frame of multireference energy density functional calculations. The quality of the newly designed method is tested against exact solutions of the so-called attractive pairing Hamiltonian problem. Results: By construction, the method reproduces exact results for N =2 and N =4 . For N =(8 ,16 ,20 ) , the error in the ground-state correlation energy is less than (0.006%, 0.1%, 0.15%) across the entire range of

  18. Time-dependent Hartree configuration interaction study of the ICN photodissociation dynamics

    NASA Astrophysics Data System (ADS)

    Carmona-Novillo, Estela; Caloto, David; Campos-Martínez, José

    1996-05-01

    The application of the time-dependent Hartree configuration interaction (TDH-CI) method is examined for the ICN photodissociation process. Corrections to the approximate TDH dynamics are included up to a quantitative agreement with exact results. The validity of the TDH approximation, for computing some averaged magnitudes, is also tested against exact results.

  19. Angle-Dependent Ionization of Small Molecules by Time-Dependent Configuration Interaction and an Absorbing Potential.

    PubMed

    Krause, Pascal; Schlegel, H Bernhard

    2015-06-04

    The angle-dependence of strong field ionization of O2, N2, CO2, and CH2O has been studied theoretically using a time-dependent configuration interaction approach with a complex absorbing potential (TDCIS-CAP). Calculation of the ionization yields as a function of the direction of polarization of the laser pulse produces three-dimensional surfaces of the angle-dependent ionization probability. These three-dimensional shapes and their variation with laser intensity can be interpreted in terms of ionization from the highest occupied molecular orbital (HOMO) and lower lying orbitals, and the Dyson orbitals for the ground and excited states of the cations.

  20. Incidence dependence of negative index in asymmetric cut wire pairs metamaterials

    NASA Astrophysics Data System (ADS)

    Burokur, Shah Nawaz; Lepetit, Thomas; Lustrac, André de

    2009-11-01

    Metamaterials made of asymmetric cut wire pairs have experimentally demonstrated a negative refractive index at microwave frequencies. In this letter, we begin by presenting the analogy between asymmetric cut wire pairs and S-shaped metamaterials by a simple unifying approach. Then, using simulations and experiments in the microwave domain, we investigate the dependence of resonances and retrieved effective index on the incident angle in asymmetric cut wire pairs. While it is found that resonances shift in frequency with increasing oblique incidence in the E-plane, it is shown that the structure is angle-independent in the H-plane.

  1. Time-dependent pair distribution in the mean-field approximation

    NASA Astrophysics Data System (ADS)

    Boley, C. D.; Tenti, G.

    1980-05-01

    The time-dependent pair-distribution function, which plays a central role in the description of nuclear magnetic relaxation and collision-induced absorption in classical fluids, is evaluated in a mean-field approximation proposed earlier. In this scheme the binary dynamics of the colliding pair is treated without approximation, and the interaction with the background fluid is taken into account via a renormalization of the pair potential. The result is expressed in terms of orbits having specified end points and specified elapsed times.

  2. Temperature dependence of pair correlations and correlation entropy in a fluid

    SciTech Connect

    Sanchez-Castro, C.R.; Aidun, J.B.; Straub, G.K.; Wills, J.M.; Wallace, D.C. )

    1994-09-01

    For a system of atoms interacting through a pair potential, the entropy is evaluated by molecular dynamics at temperatures from the liquid to the gas. The pair potential represents aluminum in the liquid regime and the calculated entropy is in close agreement with experiment. The temperature dependence of the entropy is understood in terms of structural changes in the pair correlation function. Of the two approximate entropy expansions evaluated in low orders, the Nettleton-Raveche-Green expansion is more accurate at high temperatures, while the multiparticle irreducible correlation expansion is more accurate for the liquid.

  3. Temperature dependence of pair correlations and correlation entropy in a fluid

    NASA Astrophysics Data System (ADS)

    Sanchez-Castro, Carlos R.; Aidun, John B.; Straub, Galen K.; Wills, John M.; Wallace, Duane C.

    1994-09-01

    For a system of atoms interacting through a pair potential, the entropy is evaluated by molecular dynamics at temperatures from the liquid to the gas. The pair potential represents aluminum in the liquid regime and the calculated entropy is in close agreement with experiment. The temperature dependence of the entropy is understood in terms of structural changes in the pair correlation function. Of the two approximate entropy expansions evaluated in low orders, the Nettleton-Raveché-Green expansion is more accurate at high temperatures, while the multiparticle irreducible correlation expansion is more accurate for the liquid.

  4. 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.

  5. On the Orbital Evolution of a Giant Planet Pair Embedded in a Gaseous Disk. I. Jupiter-Saturn Configuration

    NASA Astrophysics Data System (ADS)

    Zhang, Hui; Zhou, Ji-Lin

    2010-05-01

    We carry out a series of high-resolution (1024 × 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 & Snellgrove and Morbidelli & Crida by exploring various surface density profiles (σ), where σ vprop r -α. 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 α increases and the type of MMRs depends on α as well. When 0 < α < 1, the convergent migration speed of Jupiter and Saturn is relatively slow, thus they are trapped into 2:1 MMR. When α>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 (es ) increases too high. The critical value above which instability will set in is es ~ 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.

  6. Comparing thermal wave function methods for multi-configuration time-dependent Hartree simulations.

    PubMed

    Lorenz, U; Saalfrank, P

    2014-01-28

    We compare two methods for creating stochastic temperature wave functions that can be used for Multi-Configuration Time-Dependent Hartree (MCTDH) simulations. In the first method, the MCTDH coefficients are chosen randomly, while the other method uses a single Hartree product of random single-particle functions (SPFs). We find that using random SPFs dramatically improves convergence for a model system for surface sticking.

  7. Comparing thermal wave function methods for multi-configuration time-dependent Hartree simulations

    SciTech Connect

    Lorenz, U.; Saalfrank, P.

    2014-01-28

    We compare two methods for creating stochastic temperature wave functions that can be used for Multi-Configuration Time-Dependent Hartree (MCTDH) simulations. In the first method, the MCTDH coefficients are chosen randomly, while the other method uses a single Hartree product of random single-particle functions (SPFs). We find that using random SPFs dramatically improves convergence for a model system for surface sticking.

  8. Sequence dependency of canonical base pair opening in the DNA double helix.

    PubMed

    Lindahl, Viveca; Villa, Alessandra; Hess, Berk

    2017-04-01

    The flipping-out of a DNA base from the double helical structure is a key step of many cellular processes, such as DNA replication, modification and repair. Base pair opening is the first step of base flipping and the exact mechanism is still not well understood. We investigate sequence effects on base pair opening using extensive classical molecular dynamics simulations targeting the opening of 11 different canonical base pairs in two DNA sequences. Two popular biomolecular force fields are applied. To enhance sampling and calculate free energies, we bias the simulation along a simple distance coordinate using a newly developed adaptive sampling algorithm. The simulation is guided back and forth along the coordinate, allowing for multiple opening pathways. We compare the calculated free energies with those from an NMR study and check assumptions of the model used for interpreting the NMR data. Our results further show that the neighboring sequence is an important factor for the opening free energy, but also indicates that other sequence effects may play a role. All base pairs are observed to have a propensity for opening toward the major groove. The preferred opening base is cytosine for GC base pairs, while for AT there is sequence dependent competition between the two bases. For AT opening, we identify two non-canonical base pair interactions contributing to a local minimum in the free energy profile. For both AT and CG we observe long-lived interactions with water and with sodium ions at specific sites on the open base pair.

  9. Time-dependent Perpendicular Transport of Energetic Particles for Different Turbulence Configurations and Parallel Transport Models

    NASA Astrophysics Data System (ADS)

    Lasuik, J.; Shalchi, A.

    2017-09-01

    Recently, a new theory for the transport of energetic particles across a mean magnetic field was presented. Compared to other nonlinear theories the new approach has the advantage that it provides a full time-dependent description of the transport. Furthermore, a diffusion approximation is no longer part of that theory. The purpose of this paper is to combine this new approach with a time-dependent model for parallel transport and different turbulence configurations in order to explore the parameter regimes for which we get ballistic transport, compound subdiffusion, and normal Markovian diffusion.

  10. 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.

  11. 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

  12. 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.

  13. Linear-response time-dependent density-functional theory with pairing fields.

    PubMed

    Peng, Degao; van Aggelen, Helen; Yang, Yang; Yang, Weitao

    2014-05-14

    Recent development in particle-particle random phase approximation (pp-RPA) broadens the perspective on ground state correlation energies [H. van Aggelen, Y. Yang, and W. Yang, Phys. Rev. A 88, 030501 (2013), Y. Yang, H. van Aggelen, S. N. Steinmann, D. Peng, and W. Yang, J. Chem. Phys. 139, 174110 (2013); D. Peng, S. N. Steinmann, H. van Aggelen, and W. Yang, J. Chem. Phys. 139, 104112 (2013)] and N ± 2 excitation energies [Y. Yang, H. van Aggelen, and W. Yang, J. Chem. Phys. 139, 224105 (2013)]. So far Hartree-Fock and approximated density-functional orbitals have been utilized to evaluate the pp-RPA equation. In this paper, to further explore the fundamentals and the potential use of pairing matrix dependent functionals, we present the linear-response time-dependent density-functional theory with pairing fields with both adiabatic and frequency-dependent kernels. This theory is related to the density-functional theory and time-dependent density-functional theory for superconductors, but is applied to normal non-superconducting systems for our purpose. Due to the lack of the proof of the one-to-one mapping between the pairing matrix and the pairing field for time-dependent systems, the linear-response theory is established based on the representability assumption of the pairing matrix. The linear response theory justifies the use of approximated density-functionals in the pp-RPA equation. This work sets the fundamentals for future density-functional development to enhance the description of ground state correlation energies and N ± 2 excitation energies.

  14. Isospin Dependence of Pion Absorption on Nucleon Pairs at Tπ=65 MeV

    NASA Astrophysics Data System (ADS)

    Moinester, M. A.; Gill, D. R.; Vincent, J.; Ashery, D.; Levenson, S.; Alster, J.; Altman, A.; Lichtenstadt, J.; Piasetzky, E.; Aniol, K. A.; Johnson, R. R.; Roser, H. W.; Tacik, R.; Gyles, W.; Barnett, B.; Sobie, R. J.; Gubler, H. P.

    1984-04-01

    Angular distributions of differential cross sections were measured for the first time for pion absorption on a T=1, S=0 nucleon pair and for absorption on a T=0, S=1 pair in the 3He nucleus. A large isospin dependence is observed in the differential cross sections. The ratio of cross sections σ(3He(π+,2p))σ(3He(π-,pn)) is 15.2+/-1.2. The results show evidence of an isoscalar component of the final state in the reaction 3He(π-,pn)n, which cannot be mediated by Δ resonance formation.

  15. A pair-conformation-dependent scoring function for evaluating 3D RNA-protein complex structures

    PubMed Central

    Li, Haotian; Huang, Yangyu

    2017-01-01

    Computational prediction of RNA-protein complex 3D structures includes two basic steps: one is sampling possible structures and another is scoring the sampled structures to pick out the correct one. At present, constructing accurate scoring functions is still not well solved and the performances of the scoring functions usually depend on used benchmarks. Here we propose a pair-conformation-dependent scoring function, 3dRPC-Score, for 3D RNA-protein complex structure prediction by considering the nucleotide-residue pairs having the same energy if their conformations are similar, instead of the distance-only dependence of the most existing scoring functions. Benchmarking shows that 3dRPC-Score has a consistent performance in three test sets. PMID:28358834

  16. A pair-conformation-dependent scoring function for evaluating 3D RNA-protein complex structures.

    PubMed

    Li, Haotian; Huang, Yangyu; Xiao, Yi

    2017-01-01

    Computational prediction of RNA-protein complex 3D structures includes two basic steps: one is sampling possible structures and another is scoring the sampled structures to pick out the correct one. At present, constructing accurate scoring functions is still not well solved and the performances of the scoring functions usually depend on used benchmarks. Here we propose a pair-conformation-dependent scoring function, 3dRPC-Score, for 3D RNA-protein complex structure prediction by considering the nucleotide-residue pairs having the same energy if their conformations are similar, instead of the distance-only dependence of the most existing scoring functions. Benchmarking shows that 3dRPC-Score has a consistent performance in three test sets.

  17. Atom-triatom rigid rotor inelastic scattering with the MultiConfiguration Time Dependent Hartree approach

    NASA Astrophysics Data System (ADS)

    Ndengué, Steve; Dawes, Richard; Gatti, Fabien; Meyer, Hans-Dieter

    2017-01-01

    The inelastic scattering between a rigid rotor triatomic molecule and an atom is described within the frame of the MultiConfiguration Time dependent Hartree (MCTDH) method. Sample calculations are done on the H2O-Ar system for which a flexible 6D PES (used here in the rigid rotor approximation) has been recently computed in our group and will be presented separately. The results are compared with corresponding time independent calculations using the Arthurs and Dalgarno approach and confirm as expected the equivalence of the two methods.

  18. 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.

  19. Sequence dependency of canonical base pair opening in the DNA double helix

    PubMed Central

    Villa, Alessandra

    2017-01-01

    The flipping-out of a DNA base from the double helical structure is a key step of many cellular processes, such as DNA replication, modification and repair. Base pair opening is the first step of base flipping and the exact mechanism is still not well understood. We investigate sequence effects on base pair opening using extensive classical molecular dynamics simulations targeting the opening of 11 different canonical base pairs in two DNA sequences. Two popular biomolecular force fields are applied. To enhance sampling and calculate free energies, we bias the simulation along a simple distance coordinate using a newly developed adaptive sampling algorithm. The simulation is guided back and forth along the coordinate, allowing for multiple opening pathways. We compare the calculated free energies with those from an NMR study and check assumptions of the model used for interpreting the NMR data. Our results further show that the neighboring sequence is an important factor for the opening free energy, but also indicates that other sequence effects may play a role. All base pairs are observed to have a propensity for opening toward the major groove. The preferred opening base is cytosine for GC base pairs, while for AT there is sequence dependent competition between the two bases. For AT opening, we identify two non-canonical base pair interactions contributing to a local minimum in the free energy profile. For both AT and CG we observe long-lived interactions with water and with sodium ions at specific sites on the open base pair. PMID:28369121

  20. The influence of anharmonic and solvent effects on the theoretical vibrational spectra of the guanine-cytosine base pairs in Watson-Crick and Hoogsteen configurations.

    PubMed

    Bende, Attila; Muntean, Cristina M

    2014-03-01

    The theoretical IR and Raman spectra of the guanine-cytosine DNA base pairs in Watson-Crick and Hoogsteen configurations were computed using DFT method with M06-2X meta-hybrid GGA exchange-correlation functional, including the anharmonic corrections and solvent effects. The results for harmonic frequencies and their anharmonic corrections were compared with our previously calculated values obtained with the B3PW91 hybrid GGA functional. Significant differences were obtained for the anharmonic corrections calculated with the two different DFT functionals, especially for the stretching modes, while the corresponding harmonic frequencies did not differ considerable. For the Hoogtseen case the H⁺ vibration between the G-C base pair can be characterized as an asymmetric Duffing oscillator and therefore unrealistic anharmonic corrections for normal modes where this proton vibration is involved have been obtained. The spectral modification due to the anharmonic corrections, solvent effects and the influence of sugar-phosphate group for the Watson-Crick and Hoogsteen base pair configurations, respectively, were also discussed. For the Watson-Crick case also the influence of the stacking interaction on the theoretical IR and Raman spectra was analyzed. Including the anharmonic correction in our normal mode analysis is essential if one wants to obtain correct assignments of the theoretical frequency values as compared with the experimental spectra.

  1. Skyrmionic configuration and half-quantum vortex-antivortex pair in mesoscopic p -wave superconducting noncircular systems

    NASA Astrophysics Data System (ADS)

    Zha, Guo-Qiao

    2017-01-01

    In the framework of the microscopic Bogoliubov-de Gennes theory, we study the topological properties of skyrmionic states under applied magnetic flux in mesoscopic symmetric and asymmetric p -wave superconducting noncircular systems. For a perfect square (rectangular) sample, an enclosed square-loop-like (parallelogram-loop-like) chain comprising four spatially separated one-component vortices emerges for a single-skyrmion state with the topological charge Q =2 . A multiskyrmion state containing two concentric skyrmions can be found in the square case, and more complex skyrmionic structures with Q >2 take place when the superconducting pairing interaction becomes stronger. By contrast, the mesoscopic rectangular geometry favors different arrangements of skyrmions. A novel type of multiskyrmion states with two or three separated skyrmions aligning along the long side of the rectangle becomes stable, accompanied with the half-quantum vortex-antivortex (V-Av) pair in one component of the order parameter. Moreover, for the square loops with a small square hole, the singly quantized vortex always traps in the centered or off-centered hole, while the coreless skyrmion located in the superconducting region tries to restore the centrally symmetric character. For some critical displacement of the off-centered hole, the half-quantum V-Av pair can occur in such asymmetric system.

  2. 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

  3. A configuration space of homologous proteins conserving mutual information and allowing a phylogeny inference based on pair-wise Z-score probabilities.

    PubMed

    Bastien, Olivier; Ortet, Philippe; Roy, Sylvaine; Maréchal, Eric

    2005-03-10

    Popular methods to reconstruct molecular phylogenies are based on multiple sequence alignments, in which addition or removal of data may change the resulting tree topology. We have sought a representation of homologous proteins that would conserve the information of pair-wise sequence alignments, respect probabilistic properties of Z-scores (Monte Carlo methods applied to pair-wise comparisons) and be the basis for a novel method of consistent and stable phylogenetic reconstruction. We have built up a spatial representation of protein sequences using concepts from particle physics (configuration space) and respecting a frame of constraints deduced from pair-wise alignment score properties in information theory. The obtained configuration space of homologous proteins (CSHP) allows the representation of real and shuffled sequences, and thereupon an expression of the TULIP theorem for Z-score probabilities. Based on the CSHP, we propose a phylogeny reconstruction using Z-scores. Deduced trees, called TULIP trees, are consistent with multiple-alignment based trees. Furthermore, the TULIP tree reconstruction method provides a solution for some previously reported incongruent results, such as the apicomplexan enolase phylogeny. The CSHP is a unified model that conserves mutual information between proteins in the way physical models conserve energy. Applications include the reconstruction of evolutionary consistent and robust trees, the topology of which is based on a spatial representation that is not reordered after addition or removal of sequences. The CSHP and its assigned phylogenetic topology, provide a powerful and easily updated representation for massive pair-wise genome comparisons based on Z-score computations.

  4. 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.

  5. Biotin-dependent functions in adiposity: a study of monozygotic twin pairs.

    PubMed

    Järvinen, E; Ismail, K; Muniandy, M; Bogl, L H; Heinonen, S; Tummers, M; Miettinen, S; Kaprio, J; Rissanen, A; Ollikainen, M; Pietiläinen, K H

    2016-05-01

    Biotin acts as a coenzyme for carboxylases regulating lipid and amino-acid metabolism. We investigated alterations of the biotin-dependent functions in obesity and the downstream effects of biotin restriction in adipocytes in vitro. Twenty-four monozygotic twin pairs discordant for body mass index (BMI). Mean within-pair difference (heavy-lean co-twin, Δ) of BMI was 6.0 kg m(-2) (range 3.1-15.2 kg m(-)(2)). Adipose tissue (AT) DNA methylation, gene expression of AT and adipocytes, and leukocytes (real-time quantitative PCR), serum biotin, C-reactive protein (CRP) and triglycerides were measured in the twins. Human adipocytes were cultured in low and control biotin concentrations and analyzed for lipid droplet content, mitochondrial morphology and mitochondrial respiration. The gene expression levels of carboxylases, PCCB and MCCC1, were upregulated in the heavier co-twins' leukocytes. ΔPCCB (r=0.91, P=0.0046) and ΔMCCC1 (r=0.79, P=0.036) correlated with ΔCRP within-pairs. Serum biotin levels were lower in the heavier (274 ng l(-1)) than in the lean co-twins (390 ng l(-1), P=0.034). ΔBiotin correlated negatively with Δtriglycerides (r=-0.56, P=0.045) within-pairs. In AT, HLCS and ACACB were hypermethylated and biotin cycle genes HLCS and BTD were downregulated (P<0.05). Biotin-dependent carboxylases were downregulated (ACACA, ACACB, PCCB, MCCC2 and PC; P<0.05) in both AT and adipocytes of the heavier co-twins. Adipocytes cultured in low biotin had decreased lipid accumulation, altered mitochondrial morphology and deficient mitochondrial respiration. Biotin-dependent functions are modified by adiposity independent of genetic effects, and correlate with inflammation and hypertriglyceridemia. Biotin restriction decreases lipid accumulation and respiration, and alters mitochondrial morphology in adipocytes.

  6. 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

  7. Event-Related Potential Effects of Object Repetition Depend on Attention and Part-Whole Configuration

    PubMed Central

    Gosling, Angela; Thoma, Volker; de Fockert, Jan W.; Richardson-Klavehn, Alan

    2016-01-01

    The effects of spatial attention and part-whole configuration on recognition of repeated objects were investigated with behavioral and event-related potential (ERP) measures. Short-term repetition effects were measured for probe objects as a function of whether a preceding prime object was shown as an intact image or coarsely scrambled (split into two halves) and whether or not it had been attended during the prime display. In line with previous behavioral experiments, priming effects were observed from both intact and split primes for attended objects, but only from intact (repeated same-view) objects when they were unattended. These behavioral results were reflected in ERP waveforms at occipital–temporal locations as more negative-going deflections for repeated items in the time window between 220 and 300 ms after probe onset (N250r). Attended intact images showed generally more enhanced repetition effects than split ones. Unattended images showed repetition effects only when presented in an intact configuration, and this finding was limited to the right-hemisphere electrodes. Repetition effects in earlier (before 200 ms) time windows were limited to attended conditions at occipito-temporal sites during the N1, a component linked to the encoding of object structure, while repetition effects at central locations during the same time window (P150) were found for attended and unattended probes but only when repeated in the same intact configuration. The data indicate that view-generalization is mediated by a combination of analytic (part-based) representations and automatic view-dependent representations. PMID:27721749

  8. Angular Dependence of Ionization by Circularly Polarized Light Calculated with Time-Dependent Configuration Interaction with an Absorbing Potential.

    PubMed

    Hoerner, Paul; Schlegel, H Bernhard

    2017-02-16

    The angular dependence of ionization by linear and circularly polarized light has been examined for N2, NH3, H2O, CO2, CH2O, pyrazine, methyloxirane, and vinyloxirane. Time-dependent configuration interaction with single excitations and a complex absorbing potential was used to simulate ionization by a seven cycle 800 nm cosine squared pulse with intensities ranging from 0.56 × 10(14) to 5.05 × 10(14) W cm(-2). The shapes of the ionization yield for linearly polarized light can be understood primarily in terms of the nodal structure of the highest occupied orbitals. Depending on the orbital energies, ionization from lower-lying orbitals may also make significant contributions to the shapes. The shapes of the ionization yield for circularly polarized light can be readily explained in terms of the shapes for linearly polarized light. Averaging the results for linear polarization over orientations perpendicular to the direction of propagation yields shapes that are in very good agreement with direct calculations of the ionization yield by circularly polarized light.

  9. Need for Space: The Key Distance Effect Depends on Spatial Stimulus Configurations

    PubMed Central

    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

  10. Dependency of image quality on system configuration parameters in a stationary digital breast tomosynthesis system

    PubMed Central

    Tucker, Andrew W.; Lu, Jianping; Zhou, Otto

    2013-01-01

    Purpose: In principle, a stationary digital breast tomosynthesis (s-DBT) system has better image quality when compared to continuous motion DBT systems due to zero motion blur of the source. The authors have developed a s-DBT system by using a linear carbon nanotube x-ray source array. The purpose of the current study was to quantitatively evaluate the performance of the s-DBT system; and investigate the dependence of imaging quality on the system configuration parameters. Methods: Physical phantoms were used to assess the image quality of each configuration including inplane resolution as measured by the modulation transfer function (MTF), inplane contrast as measured by the signal difference to noise ratio (SdNR), and depth resolution as measured by the z-axis artifact spread function. Five parameters were varied to create five groups of configurations: (1) total angular span; (2) total number of projection images; (3) distribution of exposure (mAs) across the projection images; (4) entrance dose; (5) detector pixel size. Results: It was found that the z-axis depth resolution increased with the total angular span but was insensitive to the number of projection images, mAs distribution, entrance dose, and detector pixel size. The SdNR was not affected by the angular span or the number of projection images. A decrease in SdNR was observed when the mAs was not evenly distributed across the projection images. As expected, the SdNR increased with entrance dose and when larger pixel sizes were used. For a given detector pixel size, the inplane resolution was found to be insensitive to the total angular span, number of projection images, mAs distribution, and entrance dose. A 25% increase in the MTF was observed when the detector was operating in full resolution mode (70 μm pixel size) compared to 2 × 2 binned mode (140 μm pixel size). Conclusions: The results suggest that the optimal imaging configuration for a s-DBT system is a large angular span, an intermittent

  11. 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}

  12. Analytical pair correlations in ideal quantum gases: temperature-dependent bunching and antibunching.

    PubMed

    Bosse, J; Pathak, K N; Singh, G S

    2011-10-01

    The fluctuation-dissipation theorem together with the exact density response spectrum for ideal quantum gases has been utilized to yield a new expression for the static structure factor, which we use to derive exact analytical expressions for the temperature-dependent pair distribution function g(r) of the ideal gases. The plots of bosonic and fermionic g(r) display "Bose pile" and "Fermi hole" typically akin to bunching and antibunching as observed experimentally for ultracold atomic gases. The behavior of spin-scaled pair correlation for fermions is almost featureless, but bosons show a rich structure including long-range correlations near T(c). The coherent state at T=0 shows no correlation at all, just like single-mode lasers. The depicted decreasing trend in correlation with decrease in temperature for T

  13. Structure, frequency dependent dielectric properties and domain configuration of PMN-PFN-PT single crystal

    NASA Astrophysics Data System (ADS)

    Luo, Nengneng; Li, Qiang; Yan, Qingfeng; Zhang, Yiling; Xia, Zhiguo; Chu, Xiangcheng

    2014-09-01

    Pb(Mg1/3Nb2/3)O3-Pb(Fe1/2Nb1/2)O3-PbTiO3 (PMN-PFN-PT) single crystal was grown successfully from high temperature solution by slow cooling method. Structure, frequency dependent dielectric properties and domain configuration of [0 0 1]-oriented single crystal have been investigated. X-ray diffraction analysis showed that the as-grown single crystal had a pure perovskite structure with tetragonal symmetry at room temperature. The temperature dependent dielectric permittivity showed only one dielectric anomaly, indicating the ferroelectric-paraelectric phase transition. According to the modified Curie-Weiss relationship, as-grown PMN-PFN-PT single crystal was in an intermediate state between normal and relaxor ferroelectrics. Dielectric permittivity and loss of [0 0 1]-oriented PMN-PFN-PT single crystal at room temperature decreased sharply with increasing frequency, which were different from those of PMN-PT65/35 single crystal. Domain configuration of [0 0 1]-oriented PMN-PFN-PT single crystal was observed for the first time by using a polarized light microscopy (PLM). The extinction of 90° domains at P/A:0° revealed a tetragonal structure. Domains along (0 0 1) face exhibited a straight stripe-like morphology with domain size on the scale of 10 μm in average, combining with some much smaller domains about 3-5 μm in width at the intersection of domain blocks which helps to minimize its total energy.

  14. Optimized distance-dependent atom-pair-based potential DOOP for protein structure prediction.

    PubMed

    Chae, Myong-Ho; Krull, Florian; Knapp, Ernst-Walter

    2015-05-01

    The DOcking decoy-based Optimized Potential (DOOP) energy function for protein structure prediction is based on empirical distance-dependent atom-pair interactions. To optimize the atom-pair interactions, native protein structures are decomposed into polypeptide chain segments that correspond to structural motives involving complete secondary structure elements. They constitute near native ligand-receptor systems (or just pairs). Thus, a total of 8609 ligand-receptor systems were prepared from 954 selected proteins. For each of these hypothetical ligand-receptor systems, 1000 evenly sampled docking decoys with 0-10 Å interface root-mean-square-deviation (iRMSD) were generated with a method used before for protein-protein docking. A neural network-based optimization method was applied to derive the optimized energy parameters using these decoys so that the energy function mimics the funnel-like energy landscape for the interaction between these hypothetical ligand-receptor systems. Thus, our method hierarchically models the overall funnel-like energy landscape of native protein structures. The resulting energy function was tested on several commonly used decoy sets for native protein structure recognition and compared with other statistical potentials. In combination with a torsion potential term which describes the local conformational preference, the atom-pair-based potential outperforms other reported statistical energy functions in correct ranking of native protein structures for a variety of decoy sets. This is especially the case for the most challenging ROSETTA decoy set, although it does not take into account side chain orientation-dependence explicitly. The DOOP energy function for protein structure prediction, the underlying database of protein structures with hypothetical ligand-receptor systems and their decoys are freely available at http://agknapp.chemie.fu-berlin.de/doop/. © 2015 Wiley Periodicals, Inc.

  15. 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.

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

    PubMed

    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.

  17. Configurational correlations in the coverage dependent adsorption energies of oxygen atoms on late transition metal fcc(111) surfaces

    NASA Astrophysics Data System (ADS)

    Miller, Spencer D.; İnoğlu, Nilay; Kitchin, John R.

    2011-03-01

    The coverage dependence of oxygen adsorption energies on the fcc(111) surfaces of seven different transition metals (Rh, Ir, Pd, Pt, Cu, Au, and Ag) is demonstrated through density functional theory calculations on 20 configurations ranging from one to five adsorption sites and coverages up to 1 ML. Atom projected densities of states are used to demonstrate that the d-band mediated adsorption mechanism is responsible for the coverage dependence of the adsorption energies. This common bonding mechanism results in a linear correlation that relates the adsorption energies of each adsorbate configuration across different metal surfaces to each other. The slope of this correlation is shown to be related to the characteristics of the valence d-orbitals and band structure of the surface metal atoms. Additionally, it is shown that geometric similarity of the configurations is essential to observe the configurational correlations.

  18. 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

  19. Stokes phenomenon and schwinger vacuum pair production in time-dependent laser pulses.

    PubMed

    Dumlu, Cesim K; Dunne, Gerald V

    2010-06-25

    Particle production due to external fields (electric, chromoelectric, or gravitational) requires evolving an initial state through an interaction with a time-dependent background, with the rate being computed from a Bogoliubov transformation between the in and out vacua. When the background fields have temporal profiles with substructure, a semiclassical analysis of this problem confronts the full subtlety of the Stokes phenomenon: WKB solutions are only local, while the production rate requires global information. We give a simple quantitative explanation of the recently computed [Phys. Rev. Lett. 102, 150404 (2009)10.1103/PhysRevLett.102.150404] oscillatory momentum spectrum of e^{+}e^{-} pairs produced from vacuum subjected to a time-dependent electric field with subcycle laser pulse structure. This approach also explains naturally why for spinor and scalar QED these oscillations are out of phase.

  20. Stokes Phenomenon and Schwinger Vacuum Pair Production in Time-Dependent Laser Pulses

    SciTech Connect

    Dumlu, Cesim K.; Dunne, Gerald V.

    2010-06-25

    Particle production due to external fields (electric, chromoelectric, or gravitational) requires evolving an initial state through an interaction with a time-dependent background, with the rate being computed from a Bogoliubov transformation between the in and out vacua. When the background fields have temporal profiles with substructure, a semiclassical analysis of this problem confronts the full subtlety of the Stokes phenomenon: WKB solutions are only local, while the production rate requires global information. We give a simple quantitative explanation of the recently computed [Phys. Rev. Lett. 102, 150404 (2009)] oscillatory momentum spectrum of e{sup +}e{sup -} pairs produced from vacuum subjected to a time-dependent electric field with subcycle laser pulse structure. This approach also explains naturally why for spinor and scalar QED these oscillations are out of phase.

  1. 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

    2016-06-02

    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.

  2. 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.

  3. 1-Anilino-8-naphthalene sulfonate anion-protein binding depends primarily on ion pair formation.

    PubMed Central

    Matulis, D; Lovrien, R

    1998-01-01

    The ANS- (1-anilino-8-naphthalene sulfonate) anion is strongly, dominantly bound to cationic groups of water-soluble proteins and polyamino acids through ion pair formation. This mode of ANS- binding, broad and pH dependent, is expressed by the quite rigorous stoichiometry of ANS- bound with respect to the available summed number of H+ titrated lysine, histidine, and arginine groups. By titration calorimetry, the integral or overall enthalpies of ANS- binding to four proteins, bovine serum albumin, lysozyme, papain, and protease omega, were arithmetic sums of individual ANS(-)-polyamino acid sidechain binding enthalpies (polyhistidine, polyarginine, polylysine), weighted by numbers of such cationic groups of each protein (additivity of binding enthalpies). ANS- binding energetics to both classes of macromolecules, cationic proteins and synthetic cationic polyamino acids, is reinforced by the organic moiety (anilinonaphthalene) of ANS-. In a much narrower range of binding, where ANS- is sometimes assumed to act as a hydrophobic probe, ANS- may become fluorescent. However, the broad overall range is sharply dependent on electrostatic, ion pair formation, where the organic sulfonate group is the major determinant of binding. PMID:9449342

  4. 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

  5. Ferrocene-bis(thymine/uracil) conjugates: base pairing directed, spacer dependent self-assembly and supramolecular packing.

    PubMed

    Patwa, Amit N; Gonnade, Rajesh G; Kumar, Vaijayanti A; Bhadbhade, Mohan M; Ganesh, Krishna N

    2010-12-17

    X-ray crystallographic studies of methylene linked Ferrocene-bis(thymine/uracil) conjugates Fc(T:T)(M) and Fc(U:U)(M) reveal base dependent 2-D supramolecular assemblies generated via wobble self-pairing for bis-thymine and reverse wobble self-pairing for bis-uracil conjugates, differing in architecture from the corresponding butylene spacer linked conjugates.

  6. 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.

  7. Dependence of the rate of LiF ion pairing on the description of molecular interaction

    SciTech Connect

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

    2016-03-03

    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 Gener- alized 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 parameterization. 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 straight forward application of variational transition state the- ory 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. CJM and GKS are supported by the U.S. Department of Energy‘s (DOE) Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences. Pacific Northwest Na- tional Laboratory (PNNL) is operated for the Department of Energy by Battelle. MDB is grateful for the support of Laboratory Directed Research and Development funding under the auspices of PNNL’s Laboratory Initiative Materials Synthesis and Simulation across Scales (MS3). Additional computing resources were generously allocated by PNNL’s Institutional Computing program. EP acknowledges support from PNNL’s Alternate Sponsored

  8. 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.

  9. Wavepacket dynamics and the multi-configurational time-dependent Hartree approach

    NASA Astrophysics Data System (ADS)

    Manthe, Uwe

    2017-06-01

    Multi-configurational time-dependent Hartree (MCTDH) based approaches are efficient, accurate, and versatile methods for high-dimensional quantum dynamics simulations. Applications range from detailed investigations of polyatomic reaction processes in the gas phase to high-dimensional simulations studying the dynamics of condensed phase systems described by typical solid state physics model Hamiltonians. The present article presents an overview of the different areas of application and provides a comprehensive review of the underlying theory. The concepts and guiding ideas underlying the MCTDH approach and its multi-mode and multi-layer extensions are discussed in detail. The general structure of the equations of motion is highlighted. The representation of the Hamiltonian and the correlated discrete variable representation (CDVR), which provides an efficient multi-dimensional quadrature in MCTDH calculations, are discussed. Methods which facilitate the calculation of eigenstates, the evaluation of correlation functions, and the efficient representation of thermal ensembles in MCTDH calculations are described. Different schemes for the treatment of indistinguishable particles in MCTDH calculations and recent developments towards a unified multi-layer MCTDH theory for systems including bosons and fermions are discussed.

  10. Efficient generation of a narrow-bandwidth and frequency-modulated beam pair from Yb atoms in a ladder configuration

    SciTech Connect

    Song, Minsoo; Yoon, Tai Hyun

    2011-03-15

    We report on the generation of narrow-bandwidth and frequency-modulated cascaded emission of two photons from a collimated Yb atomic beam. Efficient population transfer from the ground state (6s{sup 2} {sup 1}S{sub 0}) to upper state (6s7s {sup 1}S{sub 0}), of which direct transition at 291.1 nm is dipole forbidden, is achieved through a resonant two-photon excitation enhanced by the electromagnetically induced transparency mediated by the intermediate state (6s6p {sup 1}P{sub 1}). Then cascaded emission of two photons with a bandwidth of 54 MHz at 611.3 nm (idler) and 555.8 nm (signal) occurs in sequence from the upper state via the spin triplet state (6s{sup 2} {sup 3}P{sub 1}). Numerical calculations of the density matrix equations taking into account the residual Doppler effect and strong driving fields successfully explain the experimental results for the idler and signal beam intensities depending on the various parameters of the driving fields. Synchronized optical switching and frequency-modulation characteristics of the idler and signal beams are also reported.

  11. 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

  12. 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.

  13. Audiovisual Modulation in Mouse Primary Visual Cortex Depends on Cross-Modal Stimulus Configuration and Congruency.

    PubMed

    Meijer, Guido T; Montijn, Jorrit S; Pennartz, Cyriel M A; Lansink, Carien S

    2017-09-06

    The sensory neocortex is a highly connected associative network that integrates information from multiple senses, even at the level of the primary sensory areas. Although a growing body of empirical evidence supports this view, the neural mechanisms of cross-modal integration in primary sensory areas, such as the primary visual cortex (V1), are still largely unknown. Using two-photon calcium imaging in awake mice, we show that the encoding of audiovisual stimuli in V1 neuronal populations is highly dependent on the features of the stimulus constituents. When the visual and auditory stimulus features were modulated at the same rate (i.e., temporally congruent), neurons responded with either an enhancement or suppression compared with unisensory visual stimuli, and their prevalence was balanced. Temporally incongruent tones or white-noise bursts included in audiovisual stimulus pairs resulted in predominant response suppression across the neuronal population. Visual contrast did not influence multisensory processing when the audiovisual stimulus pairs were congruent; however, when white-noise bursts were used, neurons generally showed response suppression when the visual stimulus contrast was high whereas this effect was absent when the visual contrast was low. Furthermore, a small fraction of V1 neurons, predominantly those located near the lateral border of V1, responded to sound alone. These results show that V1 is involved in the encoding of cross-modal interactions in a more versatile way than previously thought.SIGNIFICANCE STATEMENT The neural substrate of cross-modal integration is not limited to specialized cortical association areas but extends to primary sensory areas. Using two-photon imaging of large groups of neurons, we show that multisensory modulation of V1 populations is strongly determined by the individual and shared features of cross-modal stimulus constituents, such as contrast, frequency, congruency, and temporal structure. Congruent

  14. 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.

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

    NASA Astrophysics Data System (ADS)

    Darby, I. G.; Grzywacz, R. K.; Batchelder, J. C.; Bingham, C. R.; Cartegni, L.; Gross, C. J.; Hjorth-Jensen, M.; Joss, D. T.; Liddick, S. N.; Nazarewicz, W.; Padgett, S.; Page, R. D.; Papenbrock, T.; Rajabali, M. M.; Rotureau, J.; Rykaczewski, K. P.

    2010-10-01

    By studying the Xe109→Te105→Sn101 superallowed α-decay chain, we observe low-lying states in Sn101, the one-neutron system outside doubly magic Sn100. We find that the spins of the ground state (J=7/2) and first excited state (J=5/2) in Sn101 are reversed with respect to the traditional level ordering postulated for Sn103 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.

  16. On the multi-layer multi-configurational time-dependent Hartree approach for bosons and fermions

    NASA Astrophysics Data System (ADS)

    Manthe, Uwe; Weike, Thomas

    2017-02-01

    A multi-layer multi-configurational time-dependent Hartree (MCTDH) approach using a second quantization representation (SQR) based on optimized time-dependent orbitals is introduced. The approach combines elements of the multi-layer MCTDH-SQR approach of Wang and Thoss, which employs a preselected time-independent orbital basis, and the MCTDH for bosons and multi-configuration time-dependent Hartree-Fock approaches, which do not use multi-layering but employ time-dependent orbital bases. In contrast to existing MCTDH-type approaches, the results of the present approach for a given number of configurations are not invariant with respect to unitary transformations of the time-dependent orbital basis. Thus a natural orbital representation is chosen to achieve fast convergence with respect to the number of configurations employed. Equations of motion for the present ansatz, called (multi-layer) MCTDH in optimized second quantization representation, are derived. Furthermore, a scheme for the calculation of optimized unoccupied single-particle functions is given which can be used to avoid singularities in the equations of motion.

  17. Charge-transfer pipi* excited state in the 7-azaindole dimer. A hybrid configuration interactions singles/time-dependent density functional theory description.

    PubMed

    Gelabert, Ricard; Moreno, Miquel; Lluch, José M

    2006-01-26

    The hybrid configuration interaction singles/time dependent density functional theory approach of Dreuw and Head-Gordon [Dreuw, A.; Head-Gordon, M. J. Am. Chem. Soc. 2004, 126, 4007] has been applied to study the potential energy landscape and accessibility of the charge-transfer pipi* excited state in the dimer of 7-azaindole, which has been traditionally considered a model for DNA base pairing. It is found that the charge-transfer pipi* excited state preferentially stabilizes the product of a single proton transfer. In this situation, the crossing between this state and the photoactive electronic state of the dimer is accessible. It is found that the charge-transfer pipi* excited state has a very steep potential energy profile with respect to any single proton-transfer coordinate and, in contrast, an extremely flat potential energy profile with respect to the stretch of the single proton-transfer complex. This is predicted to bring about a pair of rare fragments of the 7-azaindole dimer, physically separated and hence having very long lifetimes. This could have implications in the DNA base pairs of which the system is an analogue, in the form of replication errors.

  18. Apolipoprotein A-I configuration and cell cholesterol efflux activity of discoidal lipoproteins depend on the reconstitution process.

    PubMed

    Cuellar, Luz Ángela; Prieto, Eduardo Daniel; Cabaleiro, Laura Virginia; Garda, Horacio Alberto

    2014-01-01

    Discoidal high-density lipoproteins (D-HDL) are critical intermediates in reverse cholesterol transport. Most of the present knowledge of D-HDL is based on studies with reconstituted lipoprotein complexes of apolipoprotein A-I (apoA-I) obtained by cholate dialysis (CD). D-HDL can also be generated by the direct microsolubilization (DM) of phospholipid vesicles at the gel/fluid phase transition temperature, a process mechanistically similar to the "in vivo" apoAI lipidation via ABCA1. We compared the apoA-I configuration in D-HDL reconstituted with dimyristoylphosphatidylcholine by both procedures using fluorescence resonance energy transfer measurements with apoA-I tryptophan mutants and fluorescently labeled cysteine mutants. Results indicate that apoA-I configuration in D-HDL depends on the reconstitution process and are consistent with a "double belt" molecular arrangement with different helix registry. As reported by others, a configuration with juxtaposition of helices 5 of each apoAI monomer (5/5 registry) predominates in D-HDL obtained by CD. However, a configuration with helix 5 of one monomer juxtaposed with helix 2 of the other (5/2 registry) would predominate in D-HDL generated by DM. Moreover, we also show that the kinetics of cholesterol efflux from macrophage cultures depends on the reconstitution process, suggesting that apoAI configuration is important for this HDL function. Copyright © 2013 Elsevier B.V. All rights reserved.

  19. Binding effects of Mn²⁺ and Zn²⁺ ions on the vibrational properties of guanine-cytosine base pairs in the Watson-Crick and Hoogsteen configurations.

    PubMed

    Morari, Cristian; Bogdan, Diana; Muntean, Cristina M

    2012-11-01

    The binding effects of Mn²⁺ and Zn²⁺ ions on the vibrational properties of guanine-cytosine base pairs have been performed using density functional theory investigations. The calculations were carried out on Watson-Crick and Hoogsteen configurations of the base pairs. We have found, that in Watson-Crick configuration, the metal is coordinated to N7 atom of guanine while, in the case of Hoogsteen configuration, the coordination is at N3 atom of guanine. We have pointed out the vibrational bands that can be used to detect the presence of metallic ions in the Watson-Crick and Hoogsteen structures. Our results show that the vibrational amplitudes of metallic atoms are strong for wavenumbers lower than 600 cm⁻¹. Also, we predict that the distinction between Watson-Crick and Hoogsteen configurations can be seen around 85, 170 and 310 cm⁻¹.

  20. 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

  1. The calculation of ionization energies by perturbation, configuration interaction and approximate coupled pair techniques and comparisons with green's function methods for Ne, H 2O and N 2

    NASA Astrophysics Data System (ADS)

    Bacskay, George B.

    1980-05-01

    The vertical valence ionization potentials of Ne, H 2O and N 2 have been calculated by Rayleigh-Schrödinger perturbation and configuration interaction methods. The calculations were carried out in the space of a single determinant reference state and its single and double excitations, using both the N and N - 1 electron Hartree-Fock orbitals as hole/particle bases. The perturbation series for the ion state were generally found to converge fairly slowly in the N electron Hartree-Fock (frozen) orbital basis, but considerably faster in the appropriate N - 1 electron RHF (relaxed) orbital basis. In certain cases, however, due to near-degeneracy effects, partial, and even complete, breakdown of the (non-degenerate) perturbation treatment was observed. The effects of higher excitations on the ionization potentials were estimated by the approximate coupled pair techniques CPA' and CPA″ as well as by a Davidson type correction formula. The final, fully converged CPA″ results are generally in good agreement with those from PNO-CEPA and Green's function calculations as well as experiment.

  2. Installing the ARL Phrase Book Android Application and Configuring its Dependencies

    DTIC Science & Technology

    2015-02-01

    Lite, Flite, Text-to-Speech, TTS 16. SECURITY CLASSIFICATION OF: 17. LIMITATION OF ABSTRACT UU 18. NUMBER OF PAGES...AnySoftKeyboardLanguagePackPashto.apk. ................................................16 7.2 Configuring FliteEngine.apk and Enabling Dari TTS ...selectable voice in the Flite TTS Voice Management page ......................21 Fig. 35 Device’s preferred TTS engine settings page

  3. 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.

  4. 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.

  5. Multi-Scale Creep Analysis of Plain-Woven Laminates Using Time-Dependent Homogenization Theory:. Effects of Laminate Configuration

    NASA Astrophysics Data System (ADS)

    Nakata, K.; Matsuda, T.; Kawai, M.

    In this study, multi-scale creep analysis of plain-woven GFRP laminates is performed using the time-dependent homogenization theory developed by the present authors. First, point-symmetry of internal structures of plain-woven laminates is utilized for a boundary condition of unit cell problems, reducing the domain of analysis to 1/4 and 1/8 for in-phase and out-of-phase laminate configurations, respectively. The time-dependent homogenization theory is then reconstructed for these domains of analysis. Using the present method, in-plane creep behavior of plain-woven glass fiber/epoxy laminates subjected to a constant stress is analyzed. The results are summarized as follows: (1) The in-plane creep behavior of the plain-woven GFRP laminates exhibits marked anisotropy. (2) The laminate configurations considerably affect the creep behavior of the laminates.

  6. 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.

  7. Angular and temperature dependence of photon pair rates in spontaneous parametric down-conversion from a periodically poled crystal

    NASA Astrophysics Data System (ADS)

    Jimenez, G. Daniel; Garces, Veneranda G.; O'Donnell, Kevin A.

    2017-08-01

    We present a theoretical and experimental study of the angular and temperature dependence of the photon pairs produced by spontaneous parametric down-conversion in a periodically poled KTP crystal. In the experiment, two detectors are placed at different angles in the emitted light, and the detected photon pair rate is measured as a function of one angle or of crystal temperature. In the theoretical work, exact results for the pair rates are obtained through importance-sampled numerical integration of the fourth-order coherence function over regions representing the experimental integration parameters. Conditions studied range from well-resolved results in which detector angular and filter bandwidth integration effects are negligible, to other cases in which such effects are large and pair rates exceed 105s-1 . Throughout these cases, good agreement is often seen between experimental and theoretical results, while some differences that are noted provide insight into the actual crystal quasi-phase-matching function.

  8. Further explorations of Skyrme-Hartree-Fock-Bogoliubov mass formulas. I: Role of density dependence in pairing force

    NASA Astrophysics Data System (ADS)

    Samyn, M.; Goriely, S.; Pearson, J. M.

    2003-09-01

    The HFB-2 mass formula is generalized to make the δ-function pairing force density-dependent. It is shown that the mass data rule out the simple model of a pairing force that vanishes completely in the nuclear interior. Consistency with the mass data is found for a fairly wide range of δ-function pairing forces with a partial weakening in the nuclear interior. In particular, the form of density dependence determined by the realistic nuclear-matter calculations of Garrido et al. is shown to be compatible with the mass data, 2135 measured masses being fitted with an rms error of 0.656 MeV. On this basis we construct a new mass table, HFB-3, running from one drip line to the other. Shell quenching at the neutron-drip line is now somewhat stronger than before, but otherwise the new mass formula does not differ in any conspicuous way from the HFB-2 mass formula.

  9. 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.

  10. Combinatory microarray and SuperSAGE analyses identify pairing-dependently transcribed genes in Schistosoma mansoni males, including follistatin.

    PubMed

    Leutner, Silke; Oliveira, Katia C; Rotter, Björn; Beckmann, Svenja; Buro, Christin; Hahnel, Steffen; Kitajima, Joao P; Verjovski-Almeida, Sergio; Winter, Peter; Grevelding, Christoph G

    2013-11-01

    Schistosomiasis is a disease of world-wide importance and is caused by parasitic flatworms of the genus Schistosoma. These parasites exhibit a unique reproduction biology as the female's sexual maturation depends on a constant pairing-contact to the male. Pairing leads to gonad differentiation in the female, and even gene expression of some gonad-associated genes is controlled by pairing. In contrast, no morphological changes have been observed in males, although first data indicated an effect of pairing also on gene transcription in males. To investigate the influence of pairing on males, we performed a combinatory approach applying SuperSAGE and microarray hybridization, generating the most comprehensive data-set on differential transcription available to date. Of 6,326 sense transcripts detected by both analyses, 29 were significantly differentially transcribed. Besides mutual confirmation, the two methods complemented each other as shown by data comparison and real-time PCR, which revealed a number of genes with consistent regulation across all methods. One of the candidate genes, follistatin of S. mansoni (SmFst) was characterized in more detail by in situ hybridization and yeast two-hybrid (Y2H) interaction analyses with potential binding partners. Beyond confirming previously hypothesized differences in metabolic processes between pairing-experienced (EM) and pairing-unexperienced males (UM), our data indicate that neuronal processes are involved in male-female interaction but also TGFβ-signaling. One candidate revealing significant down-regulation in EM was the TGFβ-pathway controlling molecule follistatin (SmFst). First functional analyses demonstrated SmFst interaction with the S. mansoni TGFβ-receptor agonists inhibin/activin (SmInAct) and bone morphogenic protein (SmBMP), and all molecules colocalized in the testes. This indicates a yet unknown role of the TGFβ-pathway for schistosome biology leading to male competence and a possible influence of

  11. 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…

  12. 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.

  13. 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.

  14. 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

  15. Angular dependence of ferromagnetic resonance and magnetization configuration of thin film Permalloy nanoellipse arrays

    NASA Astrophysics Data System (ADS)

    Pardavi-Horvath, M.; Ng, B. G.; Castaño, F. J.; Körner, H. S.; Garcia, C.; Ross, C. A.

    2011-09-01

    In-plane and out-of-plane angular dependence of ferromagnetic resonance (FMR) and magnetization measurements were performed on arrays of 20, 40, and 60 nm thick, 520 nm long, and 250 nm wide elliptical Permalloy elements. Besides the main FMR "volume" mode resonance, a well-defined second FMR mode was observed, which exhibits a very strong angular dependence. This mode originates from localized regions where the magnetization has a strong component perpendicular to the bias field and to the volume magnetization. These regions of nonuniform magnetization may be associated with magnetization canting at the edges of the ellipses, due to the nonuniformity of the demagnetizing tensor elements, and with magnetization vortices, which are predicted by micromagnetic simulation.

  16. Effects of symmetry and spin configuration on spin-dependent transport properties of iron-phthalocyanine-based devices

    SciTech Connect

    Cui, Li-Ling; Yang, Bing-Chu Li, Xin-Mei; Cao, Can; Long, Meng-Qiu

    2014-07-21

    Spin-dependent transport properties of nanodevices constructed by iron-phthalocyanine (FePc) molecule sandwiched between two zigzag graphene nanoribbon electrodes are studied using first-principles quantum transport calculations. The effects of the symmetry and spin configuration of electrodes have been taken into account. It is found that large magnetoresistance, large spin polarization, dual spin-filtering, and negative differential resistance (NDR) can coexist in these devices. Our results show that 5Z-FePc system presents well conductive ability in both parallel (P) and anti-parallel (AP) configurations. For 6Z-FePc-P system, spin filtering effect and large spin polarization can be found. A dual spin filtering and NDR can also be shown in 6Z-FePc-AP. Our studies indicate that the dual spin filtering effect depends on the orbitals symmetry of the energy bands and spin mismatching of the electrodes. And all the effects would open up possibilities for their applications in spin-valve, spin-filter as well as effective spin diode devices.

  17. Stabilization and transformation of asymmetric configurations in small-mismatch alloy nanoparticles: the role of coordination dependent energetics.

    PubMed

    Polak, Micha; Rubinovich, Leonid

    2014-01-28

    Chemical order in platinum-iridium truncated-octahedron nanoparticles as a model system was studied using coordination-dependent bond-energy variations (CBEV) and the statistical-mechanical free-energy concentration expansion method (FCEM) adapted for handling axially symmetric structures. Pt-Ir side-separated ("Quasi-Janus", QJ) configurations are found to be stabilized at low temperatures mainly due to CBEV-related preferential strengthening of Pt-surface-Ir-subsurface bonds, and the greatly reduced number of hetero-atomic bonds. In comparison, the roles of local strain (by only ~2% atomic mismatch), short-range-order and vibrational entropy are minor. At higher temperatures, the QJ configuration is transformed into a partially disordered central-symmetric onion-like structure, and the sharp transition is accompanied by extensive pre-transition atomic exchange processes, reflected in a lambda-type heat capacity curve. The nanoparticle composition and size dependent transition temperatures, which are well below the bulk miscibility gap, furnish the first Pt-Ir nanophase diagram, which is likely to represent a distinct class of asymmetrically phase-separated nanoalloys having negligible mismatch but large preferential bond strengthening at the near-surface region.

  18. 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.

  19. MHC-dependent survival in a wild population: evidence for hidden genetic benefits gained through extra-pair fertilizations.

    PubMed

    Brouwer, Lyanne; Barr, Iain; van de Pol, Martijn; Burke, Terry; Komdeur, Jan; Richardson, David S

    2010-08-01

    Females should prefer to be fertilized by males that increase the genetic quality of their offspring. In vertebrates, genes of the major histocompatibility complex (MHC) play a key role in the acquired immune response and have been shown to affect mating preferences. They are therefore important candidates for the link between mate choice and indirect genetic benefits. Higher MHC diversity may be advantageous because this allows a wider range of pathogens to be detected and combated. Furthermore, individuals harbouring rare MHC alleles might better resist pathogen variants that have evolved to evade common MHC alleles. In the Seychelles warbler, females paired with low MHC-diversity males elevate the MHC diversity of their offspring to levels comparable to the population mean by gaining extra-pair fertilizations. Here, we investigate whether increased MHC diversity results in higher life expectancy and whether there are any additional benefits of extra-pair fertilizations. Our 10-year study found a positive association between MHC diversity and juvenile survival, but no additional survival advantage of extra-pair fertilizations. In addition, offspring with a specific allele (Ase-ua4) had a fivefold longer life expectancy than offspring without this allele. Consequently, the interacting effects of sexual selection and pathogen-mediated viability selection appear to be important for maintaining MHC variation in the Seychelles warbler. Our study supports the prediction that MHC-dependent extra-pair fertilizations result in genetic benefits for offspring in natural populations. However, such genetic benefits might be hidden and not necessarily apparent in the widely used fitness comparison of extra- and within-pair offspring.

  20. 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. © 2011 IEEE

  1. Temperature-dependent photoluminescence properties of MnF2: Configurational-coordinate model analysis

    NASA Astrophysics Data System (ADS)

    Arai, Takahiro; Adachi, Sadao

    2011-05-01

    A white MnF2 powder is synthesized by chemical etching of Mn shots in an aqueous HF solution. The optical properties of this synthesized powder are investigated using photoluminescence (PL) analysis, PL excitation spectroscopy, diffuse reflectivity, and PL decay measurements. The MnF2 powder exhibits PL peaks in the red (˜600 nm) and infrared spectral regions (˜780 nm) under visible to ultraviolet excitation. These PL peaks are asymmetric with a tail on the long-wavelength side. Such spectral features and temperature-dependent PL intensities are well interpreted by a newly developed model with Huang-Rhys's factor as the electron-local vibration coupling strength. The ground- and excited-state energy level diagram for the Mn2+ ions in MnF2 is also proposed.

  2. A novel tubulin-dependent protein kinase forming a paired helical filament epitope on tau.

    PubMed

    Ishiguro, K; Ihara, Y; Uchida, T; Imahori, K

    1988-09-01

    From rat brain microtubule proteins, we purified a protein kinase that phosphorylated tau, one of microtubule-associated proteins. The electrophoretic mobility of the phosphorylated tau on SDS-polyacrylamide gel decreased. The enzyme was not activated by cyclic nucleotides, calmodulin, or phospholipids, and was inhibited by the calcium ions. The kinase bound to tau. The phosphorylation of tau was stimulated by tubulin under the condition of microtubule formation. From these results we propose an idea that the phosphorylation could occur concomitantly with microtubule formation in the brain. Human tau phosphorylated by the kinase carried an epitope of the paired helical filaments that accumulate in the brain in Alzheimer's disease.

  3. Fock-space diagonalization of the state-dependent pairing Hamiltonian with the Woods-Saxon mean field

    NASA Astrophysics Data System (ADS)

    Molique, H.; Dudek, J.

    1997-10-01

    A particle-number conserving approach is presented to solve the nuclear mean-field plus pairing Hamiltonian problem with a realistic deformed Woods-Saxon single-particle potential. The method is designed for the state-dependent monopole pairing Hamiltonian H⁁pair=∑αβGαβc†αc†α ¯cβ ¯cβ with an arbitrary set of matrix elements Gαβ. Symmetries of the Hamiltonians on the many-body level are discussed using the language of P symmetry introduced earlier in the literature and are employed to diagonalize the problem; the only essential approximation used is a many-body (Fock-space) basis cutoff. An optimal basis construction is discussed and the stability of the final result with respect to the basis cutoff is illustrated in details. Extensions of the concept of P symmetry are introduced and their consequences for an optimal many-body basis cutoff construction are exploited. An algorithm is constructed allowing to solve the pairing problems in the many-body spaces corresponding to p~40 particles on n~80 levels and for several dozens of lowest lying states with precision ~(1-2) % within seconds of the CPU time on a CRAY computer. Among applications, the presence of the low-lying seniority s=0 solutions, that are usually poorly described in terms of the standard approximations (BCS, HFB), is discussed and demonstrated to play a role in the interpretation of the spectra of rotating nuclei.

  4. Accounting for dependence induced by weighted KNN imputation in paired samples, motivated by a colorectal cancer study.

    PubMed

    Suyundikov, Anvar; Stevens, John R; Corcoran, Christopher; Herrick, Jennifer; Wolff, Roger K; Slattery, Martha L

    2015-01-01

    Missing data can arise in bioinformatics applications for a variety of reasons, and imputation methods are frequently applied to such data. We are motivated by a colorectal cancer study where miRNA expression was measured in paired tumor-normal samples of hundreds of patients, but data for many normal samples were missing due to lack of tissue availability. We compare the precision and power performance of several imputation methods, and draw attention to the statistical dependence induced by K-Nearest Neighbors (KNN) imputation. This imputation-induced dependence has not previously been addressed in the literature. We demonstrate how to account for this dependence, and show through simulation how the choice to ignore or account for this dependence affects both power and type I error rate control.

  5. How well do regional climate models simulate the spatial dependence of precipitation? An application of pair-copula constructions

    NASA Astrophysics Data System (ADS)

    Hobæk Haff, Ingrid; Frigessi, Arnoldo; Maraun, Douglas

    2015-04-01

    We investigate how well a suite of regional climate models (RCMs) from the ENSEMBLES project represents the residual spatial dependence of daily precipitation. The study area we consider is a 200 km × 200 km region in south central Norway, with RCMs driven by ERA-40 boundary conditions at a horizontal resolution of approximately 25 km × 25 km. We model the residual spatial dependence with pair-copula constructions, which allows us to assess both the overall and tail dependence in precipitation, including uncertainty estimates. The selected RCMs reproduce the overall dependence rather well, though the discrepancies compared to observations are substantial. All models overestimate the overall dependence in the west-east direction. They also overestimate the upper tail dependence in the north-south direction during winter, and in the west-east direction during summer, whereas they tend to underestimate this dependence in the north-south direction in summer. Moreover, many of the climate models do not simulate the small-scale dependence patterns caused by the pronounced orography well. However, the misrepresented residual spatial dependence does not seem to affect estimates of high quantiles of extreme precipitation aggregated over a few grid boxes. The underestimation of the area-aggregated extreme precipitation is due mainly to the well-known underestimation of the univariate margins for individual grid boxes, suggesting that the correction of RCM biases in precipitation might be feasible.

  6. Solvent dependence of structure, charge distribution, and absorption spectrum in the photochromic merocyanine-spiropyran pair.

    PubMed

    Murugan, N Arul; Chakrabarti, Swapan; Ågren, Hans

    2011-04-14

    We have studied the structures and absorption spectra of merocyanine, the photoresponsive isomer of the spiropyran (SP)-merocyanine (MC) pair, in chloroform and in water solvents using a combined hybrid QM/MM Car-Parrinello molecular dynamics (CP-QM/MM) and ZINDO approach. We report remarkable differences in the molecular structure and charge distribution of MC between the two solvents; the molecular structure of MC remains in neutral form in chloroform while it becomes charge-separated, zwitterionic, in water. The dipole moment of MC in water is about 50% larger than in chloroform, while the value for SP in water is in between, suggesting that the solvent is more influential than the conformation itself in deciding the dipole moment for the merocyanine-spiropyran pair. The calculations could reproduce the experimentally reported blue shift in the absorption spectra of MC when going from the nonpolar to the polar solvent, though the actual value of the absorption maximum is overestimated in chloroform solvent. We find that the CP-QM/MM approach is appropriate for structure modeling of solvatochromic and thermochromic molecules as this approach is able to capture the solvent and thermal-induced structural changes within the solute important for an accurate assessment of the properties.

  7. 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.

  8. Solitons and Rabi Oscillations in a Time-Dependent BCS Pairing Problem

    NASA Astrophysics Data System (ADS)

    Barankov, Roman; Levitov, Leonid; Spivak, Boris

    2004-03-01

    Motivated by recent efforts [1] to achieve fermion pairing in cold alkali atomic gases near a Feshbach resonance, we consider fast, nonadiabatic formation of the Bardeen-Cooper-Schrieffer (BCS) state after the coupling constant is turned on. In the nonadiabatic regime [2], the system oscillates between the normal and BCS states until BCS state settles down on time scales controlled by the quasiparticle energy relaxation. We study the collective oscillation of the BCS-Bogoliubov amplitudes u_p, v_p, along with the pairing function Δ. We demonstrate that it is an integrable dynamical problem, and obtain a family of exact solutions in the form of single solitons and soliton trains, describing periodic oscillations. We interpret the collective oscillations as Bloch precession of Anderson pseudospins [3], where each soliton causes a pseudospin a full 2π Rabi rotation. Numerical simulations of the Bloch dynamics indicate the ubiquity of the solitons, and demonstrate their robustness with respect to noise and damping. [1] B. DeMarco, et al., Phys. Rev. Lett. 82, 4208 (1999); A. G. Truscott et al., Science 291, 2570 (2001) [2] R. A. Barankov, L. S. Levitov, B. Z. Spivak, arXiv:cond-mat/0312053 [3] P. W. Anderson, Phys. Rev. 112, 1900 (1958)

  9. SATELLITES IN MILKY-WAY-LIKE HOSTS: ENVIRONMENT DEPENDENCE AND CLOSE PAIRS

    SciTech Connect

    Gonzalez, Roberto E.; Kravtsov, Andrey V.; Gnedin, Nickolay Y.

    2013-06-20

    Previous studies showed that an estimate of the likelihood distribution of the Milky Way (MW) halo mass can be derived using the properties of the satellites similar to the Large and Small Magellanic Clouds (LMC and SMC). However, it would be straightforward to interpret such an estimate only if the properties of the Magellanic Clouds (MCs) are fairly typical and are not biased by the environment. In this study, we explore whether the environment of the MW affects the properties of the SMC and LMC such as their velocities. To test for the effect of the environment, we compare velocity distributions for MC-sized subhalos around MW hosts in a sample selected simply by mass and in the second sample of such halos selected with additional restrictions on the distance to the nearest cluster and the local galaxy density, designed to mimic the environment of the Local Group (LG). We find that satellites in halos in the LG-like environments do have somewhat larger velocities, as compared to the halos of similar mass in the sample without environmental constraints. For example, the fraction of subhalos matching the velocity of the LMC is 23% {+-} 2% larger in the LG-like environments. We derive the host halo likelihood distribution for the samples in the LG-like environment and in the control sample and find that the environment does not significantly affect the derived likelihood. We use the updated properties of the SMC and LMC to derive the constraint on the MW halo mass of log(M{sub 200}/M{sub Sun }) = 12.06{sub -0.19}{sup +0.31} (90% confidence interval). We also explore the incidence of close pairs with relative velocities and separations similar to those of the LMC and SMC and find that such pairs are quite rare among {Lambda}CDM halos. Only 2% of halos in the MW mass range have a relatively close pair ({Delta}r < 40 kpc and {Delta}s < 160 km s{sup -1}) of subhalos with circular velocities v{sub circ} > 50 km s{sup -1}. Pairs with masses and separations similar to

  10. 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

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

    PubMed

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

    2015-06-23

    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 hsp17(rep) 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 hsp17(rep). 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.

  12. Characterizing particle pairs optically bound in "tractor beam"

    NASA Astrophysics Data System (ADS)

    Damková, Jana; Chvátal, LukáÅ.¡; Brzobohatý, Oto; Svak, Vojtěch; Å iler, Martin; Simpson, Stephen; Zemánek, Pavel

    2016-09-01

    We report on an experimental and theoretical study of optical binding of polystyrene sphere pairs illuminated by retro-reflected wide Gaussian beam, so-called "tractor beam". We show that depending on configuration of particle pairs, optically bound structure in the "tractor beam" can be pushed or pulled against the beam propagation. We employ holographic video microscopy to analyse object positions in three dimensions and their time evolution. In such a way, we investigate their dynamics in dependence on the geometrical configuration that is compared with numerical simulations. We observe strong dependence of the particle pair motion on the relative distance of the particles.

  13. 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.

  14. 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.

  15. Anomalous Fermi-Surface Dependent Pairing in a Self-Doped High-TcSuperconductor

    SciTech Connect

    Chen, Yulin; Iyo, Akira; Yang, Wanli; Zhou, Xingjiang; Lu,Donghui; Eisaki, Hiroshi; Devereaux, Thomas P.; Hussain, Zahid; Shen, Z.-X.

    2006-06-14

    We report the discovery of a self-doped multilayer high Tcsuperconductor Ba2Ca3Cu4O8F2 (F0234) which contains distinctly differentsuperconducting gap magnitudes along its two Fermi-surface sheets. Whileformal valence counting would imply this material to be an undopedinsulator, it is a self-doped superconductor with a Tc of 60 K,possessing simultaneously both electron- and hole-doped Fermi-surfacesheets. Intriguingly, the Fermi-surface sheet characterized by the muchlarger gap is the electron-doped one, which has a shape disfavoring twoelectronic features considered to be important for the pairing mechanism:the van Hove singularity and the antiferromagnetic (pi/a, pi/a)scattering.

  16. 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.

  17. 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.

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

    PubMed

    Krause, Pascal; Schlegel, H Bernhard

    2014-11-07

    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(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.

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

    NASA Astrophysics Data System (ADS)

    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 × 1014 W/cm2 to 3.5 × 1014 W/cm2. 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.

  20. 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.

  1. Approximate Dependence of Diffusion Barriers on Nearest-Neighbor Configurations on fcc(100) Metals, and Some Consequences

    NASA Astrophysics Data System (ADS)

    Einstein, T. L.; Jacobsen, J.; Schiff, C.

    1997-03-01

    To simulate epitaxial growth, one needs an a priori understanding of how atomic diffusion barriers depend on the occupation of near-neighbor sites of the initial and final positions. From a histogram of such barriers computed for Cu/Cu(100) using the embedded atom method (EAM), Karimi et al.(M. Karimi, T. Tomkowski, G. Vidali, and O. Biham, Phys. Rev. B 52), 5364 (1995); O. Biham et al., preprint found that these energies fell into four groups. They proposed a simple approximation for the local-configuration dependence of the energy barriers. From a reexamination of these energies, using effective medium theory, we propose an approximation which also depends solely on near-neighbor occupations but accounts better for the energy barriers. The scheme is comparably accurate for Ag/Ag(100), but requires some modification for Ni/Ni(100). We also describe some noteworthy effects of fcc geometry in this approximation, particularly a mechanism which, like the Ehrlich-Schwoebel barrier, enhances roughness with increasing temperature. In the next talk we describe and compare simulations using both approximations.

  2. 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.

  3. Doping-dependent critical Cooper-pair momentum pc in thin underdoped cuprate films

    NASA Astrophysics Data System (ADS)

    Lemberger, Thomas; Draskovic, John; Steers, Stanley; McJunkin, Thomas; Anmed, Adam

    2015-03-01

    We apply a low-field (<100 G) technique to measure the critical Cooper pair momentum pc in thin, underdoped films of Y0.7Ca0.3Ba2Cu3O7-δ and Bi2Sr2CaCu2O8+δ, where doping is effected by adjusting the oxygen stoichiometry through post-deposition annealing. The technique is based on applying a perpendicular magnetic field to the center of a superconducting film and measuring the field at which screening of the field catastrophically fails. Theory together with measurements on thin films of conventional superconductors Nb and MoGe argue for the validity of the technique. In underdoped cuprates, spectroscopy identifies multiple characteristic energy scales, e.g., the pseudogap and the ``nodal'' gap, neither of which is proportional to Tc. On general grounds, we expect to find that pc ~ 1/1ξ ξ is proportional to the characteristic superconducting energy scale. We observe that pc ~Tc as Tc decreases with underdoping, identifying kBTc as the characteristic energy. While this result is trivial in conventional superconductors whose spectroscopic gaps are proportional to Tc, it is significant in cuprates. Research supported by DOE-Basic Energy Sciences through Grant No. FG02-08ER46533.

  4. IrisCode decompression based on the dependence between its bit pairs.

    PubMed

    Kong, Adams Wai-Kin

    2012-03-01

    IrisCode is an iris recognition algorithm developed in 1993 and continuously improved by Daugman. Understanding IrisCode's properties is extremely important because over 60 million people have been mathematically enrolled by the algorithm. In this paper, IrisCode is proved to be a compression algorithm, which is to say its templates are compressed iris images. In our experiments, the compression ratio of these images is 1:655. An algorithm is designed to perform this decompression by exploiting a graph composed of the bit pairs in IrisCode, prior knowledge from iris image databases, and the theoretical results. To remove artifacts, two postprocessing techniques that carry out optimization in the Fourier domain are developed. Decompressed iris images obtained from two public iris image databases are evaluated by visual comparison, two objective image quality assessment metrics, and eight iris recognition methods. The experimental results show that the decompressed iris images retain iris texture that their quality is roughly equivalent to a JPEG quality factor of 10 and that the iris recognition methods can match the original images with the decompressed images. This paper also discusses the impacts of these theoretical and experimental findings on privacy and security.

  5. O⁶-carboxymethylguanine in DNA forms a sequence context-dependent wobble base-pair structure with thymine.

    PubMed

    Zhang, Fang; Tsunoda, Masaru; Kikuchi, Yuji; Wilkinson, Oliver; Millington, Christopher L; Margison, Geoffrey P; Williams, David M; Takénaka, Akio

    2014-06-01

    N-Nitrosation of glycine and its derivatives generates potent alkylating agents that can lead to the formation of O(6)-carboxymethylguanine (O(6)-CMG) in DNA. O(6)-CMG has been identified in DNA derived from human colon tissue and its occurrence has been linked to diets high in red and processed meats, implying an association with the induction of colorectal cancer. By analogy to O(6)-methylguanine, O(6)-CMG is expected to be mutagenic, inducing G-to-A mutations that may be the molecular basis of increased cancer risk. Previously, the crystal structure of the DNA dodecamer d(CGCG[O(6)-CMG]ATTCGCG) has been reported, in which O(6)-CMG forms a Watson-Crick-type pair with thymine similar to the canonical A:T pair. In order to further investigate the versatility of O(6)-CMG in base-pair formation, the structure of the DNA dodecamer d(CGC[O(6)-CMG]AATTTGCG) containing O(6)-CMG at a different position has been determined by X-ray crystallography using four crystal forms obtained under conditions containing different solvent ions (Sr(2+), Ba(2+), Mg(2+), K(+) or Na(+)) with and without Hoechst 33258. The most striking finding is that the pairing modes of O(6)-CMG with T are quite different from those previously reported. In the present dodecamer, the T bases are displaced (wobbled) into the major groove to form a hydrogen bond between the thymine N(3) N-H and the carboxyl group of O(6)-CMG. In addition, a water molecule is bridged through two hydrogen bonds between the thymine O(2) atom and the 2-amino group of O(6)-CMG to stabilize the pairing. These interaction modes commonly occur in the four crystal forms, regardless of the differences in crystallization conditions. The previous and the present results show that O(6)-CMG can form a base pair with T in two alternative modes: the Watson-Crick type and a high-wobble type, the nature of which may depend on the DNA-sequence context.

  6. Neither time nor number of context-shock pairings affect long-term dependence of memory on hippocampus.

    PubMed

    Sparks, Fraser T; Spanswick, Simon C; Lehmann, Hugo; Sutherland, Robert J

    2013-11-01

    There are still basic uncertainties concerning the role of the hippocampus (HPC) in maintaining long-term context memories. All experiments examining the effects of extensive HPC damage on context memory for a single learning episode find that damage soon after learning results in robust retrograde amnesia. Some experiments find that if the learning-to-damage interval is extended, remote context memories are spared. In contrast, other experiments fail to find spared remote context memory. One possible explanation for inconsistency might be the potency of the context memory conditioning procedure, as the experiments showing spared remote memory used a greater number of context-shock pairings, likely creating a stronger context fear memory. We designed an experiment to directly test the question: does increasing the number of context-shock pairings result in sparing of remote context memory after HPC damage? Six independent groups of rats received either 3 or 12 context-shock pairings during a single conditioning session and then either received extensive HPC damage or Control surgery at 1-week, 2-months, or 4-months after conditioning. 10 days after surgery rats were tested for memory of the shock context. Consistent with all relevant studies, HPC damage at the shortest training-surgery interval produced robust retrograde amnesia for both 3- and 12-shock groups whereas the Control rats expressed significantly high levels of memory. At the longer training-surgery interval, HPC damage produced similarly robust retrograde amnesia in the rats in both the 3- and 12-shock groups. These results clearly demonstrate that increasing the number of context-shock pairings within a single learning session does not change the dependence of the memory on the HPC. Current evidence from our group on retrograde amnesia has now shown that partial damage, dorsal vs. ventral damage, discrete cue+context conditioning, time after training, and number of context-shock pairings do not affect

  7. Dependence of the confinement of fast ions generated by ICRF heating on the field configuration in Heliotron J

    NASA Astrophysics Data System (ADS)

    Okada, H.; Torii, Y.; Kobayashi, S.; Kaneko, M.; Kitagawa, H.; Tomokiyo, T.; Takahashi, H.; Mutoh, T.; Mizuuchi, T.; Nagasaki, K.; Nakamura, Y.; Yamamoto, S.; Arimoto, H.; Hanatani, K.; Kondo, K.; Sano, F.

    2007-09-01

    A formation and confinement experiment for fast ions is performed using the ion cyclotron range of frequencies (ICRF) minority heating scheme with a proton minority and a deuteron majority in Heliotron J, a low-shear helical-axis heliotron. The effect of the magnetic configuration on the fast-ion confinement is one of the most important issues in helical devices. In this paper, the effect of bumpiness, one of the Fourier components of the field strength, on the trapped fast-ion confinement is clarified by using ICRF minority heating. The role of the bumpiness is a key issue for the design principle of the magnetic field of Heliotron J, where the particle confinement is controlled by the bumpiness. Here, the bumpiness or the bumpy ripple is defined by the Fourier harmonic ratio ɛb ≡ B04/B00 in (Mizuuchi T et al 2006 Fusion Sci. Technol. 50 352), where B04 is the bumpy component and B00 is the averaged magnetic field strength. The proper bumpiness causes deeply trapped particles to be confined in the small grad-B region. High-energy ions are produced up to 10 keV by injecting an ICRF pulse into an electron cyclotron heating target plasma where ion temperature at the centre Ti(0) = 0.2 keV, electron temperature at the centre Te(0) = 0.8 keV and line-averaged electron density \\bar {n}_\\rme = 0.4 \\times 10^{19}\\,m^{-3} . For the study of the configuration dependence of the fast particle confinement, three configurations are selected; the bumpy ripples are 0.01, 0.06 and 0.15 at the normalized minor radius ρ = 0.67. The measured tail temperatures by using a charge-exchange neutral energy analyser are 1.10 keV, 0.88 keV and 0.50 keV for the ripples of 0.15, 0.06 and 0.01, respectively. The heating efficiency of the bulk ion is also better in the high bumpy case. A Monte-Carlo analysis also indicates good confinement of the high energy ions in the high bumpy case although the difference is not very large compared with the experiment.

  8. Spike Timing-Dependent Plasticity in the Long-Latency Stretch Reflex Following Paired Stimulation from a Wearable Electronic Device

    PubMed Central

    Foysal, K. M. Riashad; de Carvalho, Felipe

    2016-01-01

    The long-latency stretch reflex (LLSR) in human elbow muscles probably depends on multiple pathways; one possible contributor is the reticulospinal tract. Here we attempted to induce plastic changes in the LLSR by pairing noninvasive stimuli that are known to activate reticulospinal pathways, at timings predicted to cause spike timing-dependent plasticity in the brainstem. In healthy human subjects, reflex responses in flexor muscles were recorded following extension perturbations at the elbow. Subjects were then fitted with a portable device that delivered auditory click stimuli through an earpiece, and electrical stimuli around motor threshold to the biceps muscle via surface electrodes. We tested the following four paradigms: biceps stimulus 10 ms before click (Bi-10ms-C); click 25 ms before biceps (C-25ms-Bi); click alone (C only); and biceps alone (Bi only). The average stimulus rate was 0.67 Hz. Subjects left the laboratory wearing the device and performed normal daily activities. Approximately 7 h later, they returned, and stretch reflexes were remeasured. The LLSR was significantly enhanced in the biceps muscle (on average by 49%) after the Bi-10ms-C paradigm, but was suppressed for C-25ms-Bi (by 31%); it was unchanged for Bi only and C only. No paradigm induced LLSR changes in the unstimulated brachioradialis muscle. Although we cannot exclude contributions from spinal or cortical pathways, our results are consistent with spike timing-dependent plasticity in reticulospinal circuits, specific to the stimulated muscle. This is the first demonstration that the LLSR can be modified via paired-pulse methods, and may open up new possibilities in motor systems neuroscience and rehabilitation. SIGNIFICANCE STATEMENT This report is the first demonstration that the long-latency stretch reflex can be modified by repeated, precisely timed pairing of stimuli known to activate brainstem pathways. Furthermore, pairing was achieved with a portable electronic device

  9. 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

  10. Attention can increase or decrease spike count correlations between pairs of neurons depending on their role in a task

    PubMed Central

    Ruff, Douglas A.; Cohen, Marlene R.

    2015-01-01

    Visual attention enhances the responses of visual neurons that encode the attended location. Several recent studies showed that attention also decreases correlations between fluctuations in the responses of pairs of neurons (termed spike count correlation or rSC). The previous results are consistent with two hypotheses. Attention–related changes in rate and rSC might be linked (perhaps through a common mechanism), so that attention always decreases rSC. Alternately, attention might either increase or decrease rSC, possibly depending on the role the neurons play in the behavioral task. We recorded simultaneously from dozens of neurons in area V4 while monkeys performed a discrimination task. We found strong evidence in favor of the second hypothesis, showing that attention can flexibly increase or decrease correlations, depending on whether the neurons provide evidence for the same or opposite perceptual decisions. These results place important constraints on models of the neuronal mechanisms underlying cognitive factors. PMID:25306550

  11. 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.

  12. Temperature-dependence of phonons, solid state properties and liquid structure of noble metals: A comparison of pair-potentials

    NASA Astrophysics Data System (ADS)

    Januszko, A.; Bose, S. K.

    2015-02-01

    Two groups of effective pair-potentials are studied from the viewpoint of their suitability in being able to describe solid state properties and liquid state structure of noble metals Cu, Ag and Au over a wide temperature range. Since the effective pair-potentials are usually empirical in nature, with parameters obtained by fitting to some reference state properties, the objective of the present study is to determine whether a particular parametrization scheme has any definite advantage over another. We consider Morse potentials with parameters determined by equilibrium lattice parameter, cohesive/sublimation energies as well as bulk modulus values of the solid at low/room temperatures. The other group of potentials considered is Erkoç potentials, where the parameters were determined first by studying dimers and further modified using bulk stability condition and bulk cohesive energy values. The potentials were then used to study the energetics of microclusters containing 3-7 atoms. Quasiharmonic results for the solid obtained at different temperatures and Monte Carlo simulation for the liquid state show that phonon spectra, thermal expansion, temperature-dependence of specific heats and liquid structure are much better described by the latter group. The first group of potentials may have an advantage in reproducing the temperature-dependence of elastic constants and bulk moduli, since they are based on room temperature values of these properties, which show only weak temperature-dependence in general for all metals. It is argued that potentials based on parameters fitted to the properties at a single volume are less versatile in capturing the temperature-dependence of various thermodynamic properties over a wide range. Potentials capable of reproducing the energetics of clusters of different co-ordination numbers and volumes per atom may fare better in this regard.

  13. Sequence dependence of base-pair stacking in right-handed DNA in solution: proton nuclear Overhauser effect NMR measurements.

    PubMed Central

    Patel, D J; Kozlowski, S A; Bhatt, R

    1983-01-01

    Single-crystal x-ray studies of d(C-G-C-G-A-A-T-T-C-G-C-G) exhibit base-pair propeller twisting [Dickerson, R. E. & Drew, H. R. (1981) J. Mol. Biol. 149, 761-786] that results in close contacts between adjacent purines in the minor groove in pyrimidine (3'-5')-purine steps and in the major groove in purine (3'-5')-pyrimidine steps [Calladine, C. R. (1982) J. Mol. Biol. 161, 343-362]. These observations require an approximately 3.4 A separation between the minor groove edges of adenosines on adjacent base pairs for the dA-dA step but predict a smaller separation for the dT-dA step and a larger separation for the dA-dT step in a D(A-T-T-A).d(T-A-A-T) fragment. We have confirmed these predictions from steady-state nuclear Overhauser effect measurements between assigned minor groove adenosine H-2 protons on adjacent base pairs in the proton NMR spectrum of the d(C1-G2-A3-T4-T5-A6-T6-A5-A4-T3-C2-G1) self-complementary dodecanucleotide duplex (henceforth called the Pribnow 12-mer) in solution. The measured cross-relaxation rates (product of steady-state nuclear Overhauser effect and selective spin- lattice relaxation rates) translate to interproton separations between adjacent adenosine H-2 protons of 4.22 A in the (dA3-dT4).(dA4-dT3) step, of 3.56 A in the (dT4-dT5).dA5-dA4) step, and of 3.17 A in the (dT5-dA6).(dT6-dA5) step for the Pribnow 12-mer duplex with an isotropic rotational correlation time of 9 ns at 5 degrees C. These proton NMR results show that the sequence-dependent base-pair stacking resulting from base-pair propeller twisting of defined handedness for right-handed DNA in the solid state is maintained in aqueous solution. PMID:6575384

  14. 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.

  15. 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.

  16. Spike Timing-Dependent Plasticity in the Long-Latency Stretch Reflex Following Paired Stimulation from a Wearable Electronic Device.

    PubMed

    Foysal, K M Riashad; de Carvalho, Felipe; Baker, Stuart N

    2016-10-19

    The long-latency stretch reflex (LLSR) in human elbow muscles probably depends on multiple pathways; one possible contributor is the reticulospinal tract. Here we attempted to induce plastic changes in the LLSR by pairing noninvasive stimuli that are known to activate reticulospinal pathways, at timings predicted to cause spike timing-dependent plasticity in the brainstem. In healthy human subjects, reflex responses in flexor muscles were recorded following extension perturbations at the elbow. Subjects were then fitted with a portable device that delivered auditory click stimuli through an earpiece, and electrical stimuli around motor threshold to the biceps muscle via surface electrodes. We tested the following four paradigms: biceps stimulus 10 ms before click (Bi-10ms-C); click 25 ms before biceps (C-25ms-Bi); click alone (C only); and biceps alone (Bi only). The average stimulus rate was 0.67 Hz. Subjects left the laboratory wearing the device and performed normal daily activities. Approximately 7 h later, they returned, and stretch reflexes were remeasured. The LLSR was significantly enhanced in the biceps muscle (on average by 49%) after the Bi-10ms-C paradigm, but was suppressed for C-25ms-Bi (by 31%); it was unchanged for Bi only and C only. No paradigm induced LLSR changes in the unstimulated brachioradialis muscle. Although we cannot exclude contributions from spinal or cortical pathways, our results are consistent with spike timing-dependent plasticity in reticulospinal circuits, specific to the stimulated muscle. This is the first demonstration that the LLSR can be modified via paired-pulse methods, and may open up new possibilities in motor systems neuroscience and rehabilitation.

  17. 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

  18. Differential stabilities and sequence-dependent base pair opening dynamics of Watson–Crick base pairs with 5-hydroxymethylcytosine, 5-formylcytosine, or 5-carboxylcytosine

    DOE PAGES

    Szulik, Marta W.; Pallan, Pradeep S.; Nocek, Boguslaw; ...

    2015-01-29

    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 5hmCmore » 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. Furthermore, 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.« less

  19. Differential stabilities and sequence-dependent base pair opening dynamics of Watson-Crick base pairs with 5-hydroxymethylcytosine, 5-formylcytosine, or 5-carboxylcytosine.

    PubMed

    Szulik, Marta W; Pallan, Pradeep S; Nocek, Boguslaw; Voehler, Markus; Banerjee, Surajit; Brooks, Sonja; Joachimiak, Andrzej; Egli, Martin; Eichman, Brandt F; Stone, Michael P

    2015-02-10

    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'-T(8)X(9)G(10)-3' sequence of the DDD, were compared. The presence of 5caC at the X(9) 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 A(5):T(8), whereas 5caC did not. At the oxidized base pair G(4):X(9), 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 C(3):G(10). No evidence was observed for imino tautomerization, accompanied by wobble base pairing, for 5hmC, 5fC, or 5caC when positioned at base pair G(4):X(9); 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 N(4) 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.

  20. Angular Dependence of Strong Field Ionization of CH3X (X = F, Cl, Br, or I) Using Time-Dependent Configuration Interaction with an Absorbing Potential.

    PubMed

    Hoerner, Paul; Schlegel, H Bernhard

    2017-08-10

    Methyl halides have been used to test basis set effects on simulations of strong field ionization using time dependent configuration interaction with an absorbing potential. Standard atom centered basis sets need to be augmented by several sets of diffuse functions on each atom so that the wave function in the strong field can interact with the absorbing potential used to model ionization. An absorbing basis of 3 s functions, 2 p functions, 3 d functions, and 1 f function is sufficient for CH3F. Large absorbing basis sets with 4 s functions, 3 or 4 p functions, 4 or 5 d functions, and 2 f functions are recommended for the heavier halogens. The simulations used static fields in the 0.035-0.07 au range to explore the angular dependence of ionization of methyl halides. CH3F ionizes mainly from the methyl group; CH3Cl and CH3Br show ionization from both the methyl group and the halogen, and CH3I ionizes almost exclusively from the pπ orbitals of the iodine.

  1. The inverse problem for Schwinger pair production

    NASA Astrophysics Data System (ADS)

    Hebenstreit, Florian

    2016-02-01

    The production of electron-positron pairs in time-dependent electric fields (Schwinger mechanism) depends non-linearly on the applied field profile. Accordingly, the resulting momentum spectrum is extremely sensitive to small variations of the field parameters. Owing to this non-linear dependence it is so far unpredictable how to choose a field configuration such that a predetermined momentum distribution is generated. We show that quantum kinetic theory along with optimal control theory can be used to approximately solve this inverse problem for Schwinger pair production. We exemplify this by studying the superposition of a small number of harmonic components resulting in predetermined signatures in the asymptotic momentum spectrum. In the long run, our results could facilitate the observation of this yet unobserved pair production mechanism in quantum electrodynamics by providing suggestions for tailored field configurations.

  2. Dopamine and memory: modulation of the persistence of memory for novel hippocampal NMDA receptor-dependent paired associates.

    PubMed

    Bethus, Ingrid; Tse, Dorothy; Morris, Richard G M

    2010-02-03

    Three experiments investigated the role in memory processing of dopamine (DA) afferents to the hippocampus (HPC) that arise from the ventral tegmental area. One hypothesis is that D(1)/D(5) receptor activation in HPC is necessary for the encoding of novel, episodic-like information; the other is that DA activation ensures the greater temporal persistence of transient hippocampal memory traces. Rats (n = 35) were trained, in separate experiments using an episodic-like memory task, to learn six paired associates (PAs) in an "event arena" involving a repeated association between specific flavors of food and locations in space. After 6 weeks of training, rats had learned a "schema" such that two new paired associates could be acquired in a single trial in one session (episodic-like memory). We show that encoding of novel PAs is sensitive to intrahippocampal microinfusion of the NMDA antagonist d-AP-5. Experiment 1 established that intrahippocampal infusion of the D(1)/D(5) dopaminergic antagonist SCH23390 [R(+)-7-chloro-8-hydroxy-3-methyl-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine hydrochloride] before encoding of new PAs caused impaired memory 24 h later but that SCH23390 had no effect on the later memory of previously established PAs. Experiment 2 established that SCH23390 modulated the persistence of new memories over time (30 min vs 24 h) rather than affecting initial encoding. Experiment 3 revealed that the impact of SCH23390 was not mediated by state dependence nor had an effect on memory retrieval. These findings support the second hypothesis and establish that persistent, long-term memory of rapid, hippocampal-mediated acquisition of new paired associates requires activation of D(1)/D(5) receptors in HPC at or around the time of encoding.

  3. Absolute configuration-dependent epoxide formation from isoflavan-4-ol stereoisomers by biphenyl dioxygenase of Pseudomonas pseudoalcaligenes strain KF707.

    PubMed

    Seo, Jiyoung; Kang, Su-Il; Won, Dongho; Kim, Mihyang; Ryu, Ji-Young; Kang, Suk-Woo; Um, Byung-Hun; Pan, Cheol-Ho; Ahn, Joong-Hoon; Chong, Youhoon; Kanaly, Robert A; Han, Jaehong; Hur, Hor-Gil

    2011-03-01

    Biphenyl dioxygenase from Pseudomonas pseudoalcaligenes strain KF707 expressed in Escherichia coli was found to exhibit monooxygenase activity toward four stereoisomers of isoflavan-4-ol. LC-MS and LC-NMR analyses of the metabolites revealed that the corresponding epoxides formed between C2' and C3' on the B-ring of each isoflavan-4-ol substrate were the sole products. The relative reactivity of the stereoisomers was found to be in the order: (3S,4S)-cis-isoflavan-4-ol > (3R,4S)-trans-isoflavan-4-ol > (3S,4R)-trans-isoflavan-4-ol > (3R,4R)-cis-isoflavan-4-ol and this likely depended upon the absolute configuration of the 4-OH group on the isoflavanols, as explained by an enzyme-substrate docking study. The epoxides produced from isoflavan-4-ols by P. pseudoalcaligenes strain KF707 were further abiotically transformed into pterocarpan, the molecular structure of which is commonly found as part of plant-protective phytoalexins, such as maackiain from Cicer arietinum and medicarpin from Medicago sativa.

  4. 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.

  5. 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.

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

    PubMed

    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 H3 near its D(3h) geometry demonstrates that correct topology is obtained in the vicinity of a conical intersection involving a degenerate ground state.

  7. Luminophore Configuration and Concentration-Dependent Optoelectronic Characteristics of a Quantum Dot-Embedded DNA Hybrid Thin film.

    PubMed

    Arasu, Velu; Dugasani, Sreekantha Reddy; Kesama, Mallikarjuna Reddy; Chung, Ho Kyoon; Park, Sung Ha

    2017-09-14

    To be useful in optoelectronic devices and sensors, a platform comprising stable fluorescence materials is essential. Here we constructed quantum dots (QDs) embedded DNA thin films which aims for stable fluorescence through the stabilization of QDs in the high aspect ratio salmon DNA (SDNA) matrix. Also for maximum luminescence, different concentration and configurations of core- and core/alloy/shell-type QDs were embedded within SDNA. The QD-SDNA thin films were constructed by drop-casting and investigated their optoelectronic properties. The infrared, UV-visible and photoluminescence (PL) spectroscopies confirm the embedment of QDs in the SDNA matrix. Absolute PL quantum yield of the QD-SDNA thin film shows the ~70% boost due to SDNA matrix compared to QDs alone in aqueous phase. The linear increase of PL photon counts from few to order of 5 while increasing [QD] reveals the non-aggregation of QDs within SDNA matrix. These systematic studies on the QD structure, absorbance, and concentration- and thickness-dependent optoelectronic characteristics demonstrate the novel properties of the QD-SDNA thin film. Consequently, the SDNA thin films were suggested to utilize for the generalised optical environments, which has the potential as a matrix for light conversion and harvesting nano-bio material as well as for super resolution bioimaging- and biophotonics-based sensors.

  8. 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*.

  9. Frequency-dependent changes in the paired-pulse index in the hippocampus of the freely moving adult male rat.

    PubMed

    Yorns, W R; Blaise, J H; Bronzino, J D

    2004-03-01

    The paired-pulse index (PPI) has been widely used as a measure of modulation of cellular excitability in the hippocampal trisynaptic circuit. This paper presents a quantification of the changes in this measure of neuronal modulation as a result of the application of pulse trains having six different train frequencies (0.1, 1, 5, 8, 15, and 30 Hz) to one of the major efferent pathways to the dentate gyrus, the medial perforant path (MPP). Our findings indicate that the modulation of the first leg of the hippocampal trisynaptic circuit is dependent on the frequency of the "burst train" applied to the perforant pathway. This methodological finding is of importance to all investigators studying hippocampal plasticity via LTP or LTD approaches. The different synaptic mechanisms implicated in being responsible for the changes in the PPI are also discussed.

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

    PubMed

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

    2014-09-28

    We investigated the translational incidence energy (Ei) and surface temperature (Ts) dependence of CO vibrational excitation upon scattering from a clean Au(111) surface. We report absolute v = 0 → 1 excitation probabilities for Ei between 0.16 and 0.84 eV and Ts 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 Ei = 0.16 eV and quickly disappears at higher Ei.

  11. NLO predictions for Higgs boson pair production with full top quark mass dependence matched to parton showers

    NASA Astrophysics Data System (ADS)

    Heinrich, G.; Jones, S. P.; Kerner, M.; Luisoni, G.; Vryonidou, E.

    2017-08-01

    We present the first combination of NLO QCD matrix elements for di-Higgs production, retaining the full top quark mass dependence, with a parton shower. Results are provided within both the POWHEG-BOX and MadGraph5_aMC@NLO Monte Carlo frameworks. We assess in detail the theoretical uncertainties and provide differential results. We find that, as expected, the shower effects are relatively large for observables like the transverse momentum of the Higgs boson pair, which are sensitive to extra radiation. However, these shower effects are still much smaller than the differences between the Born-improved HEFT approximation and the full NLO calculation in the tails of the distributions.

  12. A two-step Notch-dependant mechanism controls the selection of the polar cell pair in Drosophila oogenesis.

    PubMed

    Vachias, Caroline; Couderc, Jean-Louis; Grammont, Muriel

    2010-08-01

    Organisers control the patterning and growth of many tissues and organs. Correctly regulating the size of these organisers is crucial for proper differentiation to occur. Organiser activity in the epithelium of the Drosophila ovarian follicle resides in a pair of cells called polar cells. It is known that these two cells are selected from a cluster of equivalent cells. However, the mechanisms responsible for this selection are still unclear. Here, we present evidence that the selection of the two cells is not random but, by contrast, depends on an atypical two-step Notch-dependent mechanism. We show that this sequential process begins when one cell becomes refractory to Notch activation and is selected as the initial polar cell. This cell then produces a Delta signal that induces a high level of Notch activation in one other cell within the cluster. This Notch activity prevents elimination by apoptosis, allowing its selection as the second polar cell. Therefore, the mechanism used to select precisely two cells from among an equivalence group involves an inductive Delta signal that originates from one cell, itself unable to respond to Notch activation, and results in one other cell being selected to adopt the same fate. Given its properties, this two-step Notch-dependent mechanism represents a novel aspect of Notch action.

  13. 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.

  14. 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

  15. 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

  16. Matching base-pair number dependence of the kinetics of DNA-DNA hybridization studied by surface plasmon fluorescence spectroscopy.

    PubMed

    Tawa, Keiko; Yao, Danfeng; Knoll, Wolfgang

    2005-08-15

    Two single-stranded DNA oligonucleotides consisting of complementary base-pairs can form double strands. This phenomenon is well studied in solutions, however, in order to clarify the physical mechanism of the hybridization occurring at a solid/solution interface, we studied the kinetics by surface plasmon fluorescence spectroscopy (SPFS): one single-stranded oligo-DNA (probe-DNA) was immobilized on the substrate, the other one (target-DNA) labelled with a fluorescent probe was added to the flow cell. After hybridization, the chromophores could be excited by the surface plasmon mode and their fluorescence detected with high sensitivity. The dependence of the k(on) and k(off) rate constants on the length of the hybridizing oligonucleotides was investigated by using a MM0 series (no mismatch) and the kinetics was found to be well described by a Langmuir adsorption model. From these measurements we found that also in the case of surface hybridization the affinity of the duplexes decreases as the number of matching base-pairs decreases from 15 to 10. In order to show that SPFS is the powerful technique with high sensitivity, the hybridization process for mixed target-oligos was measured by SPFS and analyzed by an expanded Langmuir model in which two components of target-oligo can bind to probe-DNA at the sensor surface competitively. Two sets of the k(on) and k(off) obtained from the experiment are successfully consistent with the k(on) and k(off) obtained from experiments for single (pure) target-DNA.

  17. Two Dynamical Regimes of the Substrate Radical Rearrangement Reaction in B12-Dependent Ethanolamine Ammonia-Lyase Resolve Contributions of Native Protein Configurations and Collective Configurational Fluctuations to Catalysis.

    PubMed

    Kohne, Meghan; Zhu, Chen; Warncke, Kurt

    2017-06-27

    The kinetics of the substrate radical rearrangement reaction step in B12-dependent ethanolamine ammonia-lyase (EAL) from Salmonella typhimurium are measured over a 92 K temperature range. The observed first-order rate constants display a piecewise-continuous Arrhenius dependence, with linear regions over 295 → 220 K (monoexponential) and 214 → 203 K (biexponential) that are delineated by a kinetic bifurcation and kinks at 219 and 217 K, respectively. The results are interpreted by using a free energy landscape model and derived microscopic kinetic mechanism. The bifurcation and kink transitions correspond to the effective quenching of two distinct sets of native collective protein configurational fluctuations that (1) reconfigure the protein within the substrate radical free energy minimum, in a reaction-enabling step, and (2) create the protein configurations associated with the chemical step. Below 217 K, the substrate radical decay reaction persists. Increases in activation enthalpy and entropy of both the microscopic enabling and reaction steps indicate that this non-native reaction coordinate is conducted by local, incremental fluctuations. Continuity in the Arrhenius relations indicates that the same sets of protein groups and interactions mediate the rearrangement over the 295 to 203 K range, but with a repertoire of configurations below 217 K that is restricted, relative to the native configurations accessible above 219 K. The experimental features of a culled reaction step, first-order kinetic measurements, and wide room-to-cryogenic temperature range, allow the direct demonstration and kinetic characterization of protein dynamical contributions to the core adiabatic, bond-making/bond-breaking reaction in EAL.

  18. Classification of proton configurations of gas hydrate frameworks

    SciTech Connect

    Kirov, M. V.

    2010-05-15

    All molecular configurations differing in the position of hydrogen atoms (protons) in hydrogen bonds and satisfying periodic boundary conditions have been calculated for the unit cells of CS-I, HS-III, and TS-IV gas hydrate frameworks. The configurations obtained are ranged according to the number of stronger trans-configurations of hydrogen-bound molecular pairs and according to the type of spatial symmetry. The configuration symmetry was analyzed taking into account the additional antisymmetry operation, which is related to the change in the direction of all hydrogen bonds. The strong dependence of the framework properties on the specific position of protons in H bonds is established.

  19. Spin-orbit coupling and paramagnetic relaxation in micellized triplet radical pairs. Determination of relaxation parameters from magnetic field dependences of the decay kinetics

    NASA Astrophysics Data System (ADS)

    Levin, P. P.; Kuzmin, V. A.

    1990-01-01

    The geminate recombination kinetics of the radical pairs produced by quenching of triplet benzophenone or 4-bromobenzophenone by 4-phenylphenol and 4-phenylaniline in aqueous micellar solutions of sodium dodecyl sulfate has been examined using the laser flash technique. Application of an external magnetic field results in the retardation of geminate recombination up to 20 times. The magnetic field dependences are considered in terms of a simple kinetic scheme, which includes the singlet-triplet evolution in the separated states of a pair due to hyperfine coupling and relaxation mechanisms as well as intersystem recombination process due to the spin-orbit coupling in the contact states of a pair.

  20. Field-induced dissociation of electron-hole pairs in organic light emitting diodes monitored directly from bias-dependent magnetic resonance techniques

    NASA Astrophysics Data System (ADS)

    Kanemoto, Katsuichi; Hatanaka, Shuto; Kimura, Keigo; Ueda, Yujiro; Matsuoka, Hidenobu

    2017-07-01

    The conversion processes of electron-hole (e-h) pairs into carriers and excitons in organic light emitting diodes (OLEDs) have been explored by simultaneous photoluminescence- and photocurrent-detected magnetic resonance (PLDMR and PCDMR) techniques as a function of bias. Both PLDMR and PCDMR signals are shown to disappear or extremely reduce with increasing the field strength, whereas photoluminescence intensity is unchanged and photocurrent rather increases. This is clear evidence that e-h pairs are dissociated by the field. A simple model for pair dissociation is proposed and explains the field dependence of PLDMR intensity.

  1. Surface spectral function of momentum-dependent pairing potentials in a topological insulator: application to CuxBi2Se3.

    PubMed

    Chen, Liang; Wan, Shaolong

    2013-05-29

    We propose three possible momentum-dependent pairing potentials as candidates for topological superconductors (for example CuxBi2Se3), and calculate the surface spectral function and surface density of states with these pairing potentials. We find that the first two can give the same spectral functions as the fully gapped and node-contacted pairing potentials given by Fu and Berg (2010 Phys. Rev. Lett. 105 097001), and that the third one can obtain a topological non-trivial case in which there exists a flat Andreev bound state and which preserves the threefold rotation symmetry. We hope our proposals and results will be assessed by future experiment.

  2. 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.

  3. 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.

  4. Simple concentration-dependent pair interaction model for large-scale simulations of Fe-Cr alloys

    SciTech Connect

    Levesque, Maximilien; Martinez, Enrique; Fu, Chu-Chun; Nastar, Maylise; Soisson, Frederic

    2011-11-01

    This work is motivated by the need for large-scale simulations to extract physical information on the iron-chromium system that is a binary model alloy for ferritic steels used or proposed in many nuclear applications. From first-principles calculations and the experimental critical temperature we build a new energetic rigid lattice model based on pair interactions with concentration and temperature dependence. Density functional theory calculations in both norm-conserving and projector augmented-wave approaches have been performed. A thorough comparison of these two different ab initio techniques leads to a robust parametrization of the Fe-Cr Hamiltonian. Mean-field approximations and Monte Carlo calculations are then used to account for temperature effects. The predictions of the model are in agreement with the most recent phase diagram at all temperatures and compositions. The solubility of Cr in Fe below 700 K remains in the range of about 6 to 12%. It reproduces the transition between the ordering and demixing tendency and the spinodal decomposition limits are also in agreement with the values given in the literature.

  5. Towards a systematic convergence of Multi-Layer (ML) Multi-Configuration Time-Dependent Hartree nuclear wavefunctions: The ML-spawning algorithm

    NASA Astrophysics Data System (ADS)

    Mendive-Tapia, David; Firmino, Thiago; Meyer, Hans-Dieter; Gatti, Fabien

    2017-01-01

    The Multi-Layer (ML) variant of the Multi-Configuration Time-Dependent Hartree (MCTDH) method is a powerful tool for the efficient computation of nuclear quantum dynamics in high-dimensional systems. By providing an optimal choice of layered effective degrees of freedom in form of the so-called ML tree, one is able to reduce the computational cost to an amenable number of configurations. Nevertheless, the fact that one must also make a series of ad hoc decisions often based on intuition or experience at the outset - such as the number of configurations per node and the branching of the ML tree - directly affect the efficiency of the computation and make its use less straightforward than the standard MCTDH method. Therefore, herein we detail a new algorithm for adaptively expanding the size of every node on-the-fly (i.e. spawning) and a derived criterion for the selection of an efficient tree's branching.

  6. A method for the quantification of the pressure dependent 3D collagen configuration in the arterial adventitia.

    PubMed

    Schrauwen, J T C; Vilanova, A; Rezakhaniha, R; Stergiopulos, N; van de Vosse, F N; Bovendeerd, P H M

    2012-11-01

    Collagen plays an important role in the response of the arterial wall to mechanical loading and presumably has a load-bearing function preventing overdistension. Collagen configuration is important for understanding this role, in particular in mathematical models of arterial wall mechanics. In this study a new method is presented to image and quantify this configuration. Collagen in the arterial adventitia is stained with CNA35, and imaged in situ at high resolution with confocal microscopy at luminal pressures from 0 to 140mm Hg. The images are processed with a new automatic approach, utilizing techniques intended for MRI-DTI data. Collagen configuration is quantified through three parameters: the waviness, the transmural angle and the helical angle. The method is demonstrated for the case of carotid arteries of the white New Zealand rabbit. The waviness indicated a gradual straightening between 40 and 80mm Hg. The transmural angle was about zero indicating that the fibers stayed within an axial-circumferential plane at all pressures. The helical angle was characterized by a symmetrical distribution around the axial direction, indicating a double symmetrical helix. The method is the first to combine high resolution imaging with a new automatic image processing approach to quantify the 3D configuration of collagen in the adventitia as a function of pressure.

  7. 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

  8. Excited states of DNA base pairs using long-range corrected time-dependent density functional theory.

    PubMed

    Jensen, Lasse; Govind, Niranjan

    2009-09-10

    In this work, we present a study of the excitation energies of adenine, cytosine, guanine, thymine, and the adenine-thymine (AT) and guanine-cytosine (GC) base pairs using long-range corrected (LC) density functional theory. We compare three recent LC functionals, BNL, CAM-B3LYP, and LC-PBE0, with B3LYP and coupled cluster results from the literature. We find that the best overall performance is for the BNL functional based on LDA. However, in order to achieve this good agreement, a smaller attenuation parameter is needed, which leads to nonoptimum performance for ground-state properties. B3LYP, on the other hand, severely underestimates the charge-transfer (CT) transitions in the base pairs. Surprisingly, we also find that the CAM-B3LYP functional also underestimates the CT excitation energy for the GC base pair but correctly describes the AT base pair. This illustrates the importance of retaining the full long-range exact exchange even at distances as short as that of the DNA base pairs. The worst overall performance is obtained with the LC-PBE0 functional, which overestimates the excitations for the individual bases as well as the base pairs. It is therefore crucial to strike a good balance between the amount of local and long-range exact exchange. Thus, this work highlights the difficulties in obtained LC functionals, which provides a good description of both ground- and excited-state properties.

  9. Excited States of DNA Base Pairs Using Long-Range Corrected Time-Dependent Density Functional Theory

    SciTech Connect

    Jensen, Lasse; Govind, Niranjan

    2009-09-10

    In this work we present a study of the excitation energies of adenine, cytosine, guanine, thymine and the adenine-thymine (AT) and guanine-cytosine (GC) base pairs using long-range corrected (LC) density functional theory. We compare three recent LC-functionals, BNL, CAM-B3LYP and LC-PBE0 with B3LYP and coupled cluster results from the literature. We find that the best overall performance is for the BNL functional based on LDA. However, in order to achieve this good agreement a smaller attenuation parameter was needed which leads to non-optimum performance for ground state properties. B3LYP, on the other hand, severely underestimates the charge transfer (CT) transitions in the base pairs. Surprisingly we also find that the CAM-B3LYP functional also underestimates the CT excitation energy for the GC base pair, but correctly describes the AT base pair. This illustrates the importance of retaining the full long-range exact exchange even at distances as short as that of the DNA base pairs. The worst overall performance was obtained with the LC-PBE0 functional which overestimates the excitations for the individual bases as well as the base pairs. It is therefore crucial to strike a good balance between the amount of local and long-range exact exchange.

  10. Excited States of DNA Base Pairs Using Long-Range Corrected Time-Dependent Density Functional Theory

    NASA Astrophysics Data System (ADS)

    Jensen, Lasse; Govind, Niranjan

    2009-08-01

    In this work, we present a study of the excitation energies of adenine, cytosine, guanine, thymine, and the adenine-thymine (AT) and guanine-cytosine (GC) base pairs using long-range corrected (LC) density functional theory. We compare three recent LC functionals, BNL, CAM-B3LYP, and LC-PBE0, with B3LYP and coupled cluster results from the literature. We find that the best overall performance is for the BNL functional based on LDA. However, in order to achieve this good agreement, a smaller attenuation parameter is needed, which leads to nonoptimum performance for ground-state properties. B3LYP, on the other hand, severely underestimates the charge-transfer (CT) transitions in the base pairs. Surprisingly, we also find that the CAM-B3LYP functional also underestimates the CT excitation energy for the GC base pair but correctly describes the AT base pair. This illustrates the importance of retaining the full long-range exact exchange even at distances as short as that of the DNA base pairs. The worst overall performance is obtained with the LC-PBE0 functional, which overestimates the excitations for the individual bases as well as the base pairs. It is therefore crucial to strike a good balance between the amount of local and long-range exact exchange. Thus, this work highlights the difficulties in obtained LC functionals, which provides a good description of both ground- and excited-state properties.

  11. HTP-1-dependent constraints coordinate homolog pairing and synapsis and promote chiasma formation during C. elegans meiosis.

    PubMed

    Martinez-Perez, Enrique; Villeneuve, Anne M

    2005-11-15

    Synaptonemal complex (SC) assembly must occur between correctly paired homologous chromosomes to promote formation of chiasmata. Here, we identify the Caenorhabditis elegans HORMA-domain protein HTP-1 as a key player in coordinating establishment of homolog pairing and synapsis in C. elegans and provide evidence that checkpoint-like mechanisms couple these early meiotic prophase events. htp-1 mutants are defective in the establishment of pairing, but in contrast with the pairing-defective chk-2 mutant, SC assembly is not inhibited and generalized nonhomologous synapsis occurs. Extensive nonhomologous synapsis in htp-1; chk-2 double mutants indicates that HTP-1 is required for the inhibition of SC assembly observed in chk-2 gonads. htp-1 mutants show a decreased abundance of nuclei exhibiting a polarized organization that normally accompanies establishment of pairing; analysis of htp-1; syp-2 double mutants suggests that HTP-1 is needed to prevent premature exit from this polarized nuclear organization and that this exit stops homology search. Further, based on experiments monitoring the formation of recombination intermediates and crossover products, we suggest that htp-1 mutants are defective in preventing the use of sister chromatids as recombination partners. We propose a model in which HTP-1 functions to establish or maintain multiple constraints that operate to ensure coordination of events leading to chiasma formation.

  12. HTP-1-dependent constraints coordinate homolog pairing and synapsis and promote chiasma formation during C. elegans meiosis

    PubMed Central

    Martinez-Perez, Enrique; Villeneuve, Anne M.

    2005-01-01

    Synaptonemal complex (SC) assembly must occur between correctly paired homologous chromosomes to promote formation of chiasmata. Here, we identify the Caenorhabditis elegans HORMA-domain protein HTP-1 as a key player in coordinating establishment of homolog pairing and synapsis in C. elegans and provide evidence that checkpoint-like mechanisms couple these early meiotic prophase events. htp-1 mutants are defective in the establishment of pairing, but in contrast with the pairing-defective chk-2 mutant, SC assembly is not inhibited and generalized nonhomologous synapsis occurs. Extensive nonhomologous synapsis in htp-1; chk-2 double mutants indicates that HTP-1 is required for the inhibition of SC assembly observed in chk-2 gonads. htp-1 mutants show a decreased abundance of nuclei exhibiting a polarized organization that normally accompanies establishment of pairing; analysis of htp-1; syp-2 double mutants suggests that HTP-1 is needed to prevent premature exit from this polarized nuclear organization and that this exit stops homology search. Further, based on experiments monitoring the formation of recombination intermediates and crossover products, we suggest that htp-1 mutants are defective in preventing the use of sister chromatids as recombination partners. We propose a model in which HTP-1 functions to establish or maintain multiple constraints that operate to ensure coordination of events leading to chiasma formation. PMID:16291646

  13. 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.

  14. 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.

  15. A change in configuration of the calmodulin-KCNQ channel complex underlies Ca2+-dependent modulation of KCNQ channel activity.

    PubMed

    Kosenko, Anastasia; Hoshi, Naoto

    2013-01-01

    All subtypes of KCNQ channel subunits (KCNQ1-5) require calmodulin as a co-factor for functional channels. It has been demonstrated that calmodulin plays a critical role in KCNQ channel trafficking as well as calcium-mediated current modulation. However, how calcium-bound calmodulin suppresses the M-current is not well understood. In this study, we investigated the molecular mechanism of KCNQ2 current suppression mediated by calcium-bound calmodulin. We show that calcium induced slow calmodulin dissociation from the KCNQ2 channel subunit. In contrast, in homomeric KCNQ3 channels, calcium facilitated calmodulin binding. We demonstrate that this difference in calmodulin binding was due to the unique cysteine residue in the KCNQ2 subunit at aa 527 in Helix B, which corresponds to an arginine residue in other KCNQ subunits including KCNQ3. In addition, a KCNQ2 channel associated protein AKAP79/150 (79 for human, 150 for rodent orthologs) also preferentially bound calcium-bound calmodulin. Therefore, the KCNQ2 channel complex was able to retain calcium-bound calmodulin either through the AKPA79/150 or KCNQ3 subunit. Functionally, increasing intracellular calcium by ionomycin suppressed currents generated by KCNQ2, KCNQ2(C527R) or heteromeric KCNQ2/KCNQ3 channels to an equivalent extent. This suggests that a change in the binding configuration, rather than dissociation of calmodulin, is responsible for KCNQ current suppression. Furthermore, we demonstrate that KCNQ current suppression was accompanied by reduced KCNQ affinity toward phosphatidylinositol 4,5-bisphosphate (PIP2) when assessed by a voltage-sensitive phosphatase, Ci-VSP. These results suggest that a rise in intracellular calcium induces a change in the configuration of CaM-KCNQ binding, which leads to the reduction of KCNQ affinity for PIP2 and subsequent current suppression.

  16. Peculiarities in the concentration dependence of the superconducting transition temperature in the bipolaron theory of Cooper pairs

    NASA Astrophysics Data System (ADS)

    Lakhno, Victor

    2017-04-01

    It is shown that the bipolaron theory of Cooper pairs suggests that there is a possibility for a superconducting phase to exist at low and high levels of doping and be absent at the intermediate level of doping. The results obtained possibly to imply the universal character of 1/8 anomaly.

  17. A novel concentration dependent amino acid ion pair strategy to mediate drug permeation using indomethacin as a model insoluble drug.

    PubMed

    ElShaer, Amr; Hanson, Peter; Mohammed, Afzal R

    2014-10-01

    Assessment of oral drug bioavailability is an important parameter for new chemical entities (NCEs) in drug development cycle. After evaluating the pharmacological response of these new molecules, the following critical stage is to investigate their in vitro permeability. Despite the great success achieved by prodrugs, covalent linking the drug molecule with a hydrophobic moiety might result in a new entity that might be toxic or ineffective. Therefore, an alternative that would improve the drug uptake without affecting the efficacy of the drug molecule would be advantageous. The aim of the current study is to investigate the effect of ion-pairing on the permeability profile of a model drug: indomethacin (IND) to understand the mechanism behind the permeability improvement across Caco-2 monolayers. Arginine and lysine formed ion-pairs with IND at various molar ratios 1:1, 1:2, 1:4 and 1:8 as reflected by the double reciprocal graphs. The partitioning capacities of the IND were evaluated using octanol/water partitioning studies and the apparent permeabilities (Papp) were measured across Caco-2 monolayers for the different formulations. Partitioning studies reflected the high hydrophobicity of IND (LogP=3) which dropped upon increasing the concentrations of arginine/lysine in the ion pairs. Nevertheless, the prepared ion pairs improved IND permeability especially after 60 min of the start of the experiment. Coupling partitioning and permeability results suggest a decrease in the passive transcellular uptake due to the drop in IND portioning capacities and a possible involvement of active carriers. Future work will investigate which transport gene might be involved in the absorption of the ion paired formulations using molecular biology technologies.

  18. Time-dependent configuration-interaction calculations of laser-pulse-driven many-electron dynamics: Controlled dipole switching in lithium cyanide

    NASA Astrophysics Data System (ADS)

    Krause, Pascal; Klamroth, Tillmann; Saalfrank, Peter

    2005-08-01

    We report simulations of laser-driven many-electron dynamics by means of the time-dependent configuration interaction singles (doubles) approach. The method accounts for the correlation of ground and excited states, is capable of describing explicitly time-dependent, nonlinear phenomena, and is systematically improvable. Lithium cyanide serves as a molecular test system in which the charge distribution and hence the dipole moment are shown to be switchable, in a controlled fashion, by (a series of) laser pulses which induce selective, state-to-state electronic transitions. One focus of our time-dependent calculations is the question of how fast the transition from the ionic ground state to a specific excited state that is embedded in a multitude of other states can be made, without creating an electronic wave packet.

  19. Impact of sea ice on surface wind over the North Atlantic: dependence on background ice sheet configurations

    NASA Astrophysics Data System (ADS)

    Sherriff-Tadano, Sam; Abe-Ouchi, Ayako

    2017-04-01

    Simulating and understanding the dynamics of glacial Atlantic meridional overturning circulation (AMOC) is one of the main targets in the PMIP community. Since surface wind over the North Atlantic affects the strength, stability and variability of the AMOC, a better understanding of processes that control the glacial surface wind is important. Recent studies show that changes in sea ice over the North Atlantic play an important role in modifying the surface wind. In this study, we assess the impact of changes in sea ice on the surface wind under several background climate and ice sheet configurations, which remains elusive in previous studies. For this purpose, we analyze impact of sea ice expansion on surface wind under three different background climate (interglacial, mid glacial and full glacial conditions) and ice sheet configurations. Simulated results from MIROC4m are utilized, which was recently published (Dome F members, 2017). To clarify the impact of changes in sea ice and associated changes in diabatic heating, additional sensitivity experiments are conducted with an atmospheric general circulation model and a linear baroclinic model. Results show that expansion of sea ice weakens the surface wind in all experiments. However, changes in the surface wind are larger when the glacial ice sheets exist. Analysis shows that vigorous cold advection from the Laurentide ice sheet plays a role. When the northern North Atlantic is widely covered by sea ice, vigorous cold advection from the ice sheet enhances surface cooling over sea ice. As a result, the stability of the boundary layer increases and thus reduces the momentum transport from the free troposphere, leading to a further weakening of the surface wind. On the other hand, when the northern North Atlantic is not widely covered by sea ice, the cold advection from the ice sheet induces large heat flux from the ocean, leading to a strengthening of the surface wind. Our results suggest that interaction of sea

  20. Time-dependent configuration-interaction-singles calculation of the 5 p -subshell two-photon ionization cross section in xenon

    NASA Astrophysics Data System (ADS)

    Karamatskou, Antonia; Santra, Robin

    2017-01-01

    The 5 p two-photon ionization cross section of xenon in the photon-energy range below the one-photon ionization threshold is calculated within the time-dependent configuration-interaction-singles (TDCIS) method. The TDCIS calculations are compared to random-phase-approximation calculations [Wendin et al., J. Opt. Soc. Am. B 4, 833 (1987), 10.1364/JOSAB.4.000833] and are found to reproduce the energy positions of the intermediate Rydberg states reasonably well. The effect of interchannel coupling is also investigated and found to change the cross section of the 5 p shell only slightly compared to the intrachannel case.

  1. Carboxylation and Mitsunobu reaction of amines to give carbamates: retention vs inversion of configuration is substituent-dependent.

    PubMed

    Dinsmore, Christopher J; Mercer, Swati P

    2004-08-19

    A mild method for the synthesis of carbamates from amino alcohols involves sequential carboxylation with carbon dioxide, followed by a Mitsunobu reaction. Unexpectedly, the stereochemical course of the Mitsunobu reaction is dependent on whether the carbamic acid intermediate is N-substituted with hydrogen (retention) or carbon (inversion).

  2. TIME-DEPENDENT SEARCHES FOR POINT SOURCES OF NEUTRINOS WITH THE 40-STRING AND 22-STRING CONFIGURATIONS OF ICECUBE

    SciTech Connect

    Abbasi, R.; Aguilar, J. A.; Andeen, K.; Baker, M.; BenZvi, S.; Abdou, Y.; Abu-Zayyad, T.; Adams, J.; Ahlers, M.; Auffenberg, J.; Becker, K.-H.; Bai, X.; Barwick, S. W.; Bay, R.; Bazo Alba, J. L.; Benabderrahmane, M. L.; Beattie, K.; Beatty, J. J.; Bechet, S.; Becker, J. K.; Collaboration: IceCube Collaboration; and others

    2012-01-01

    This paper presents four searches for flaring sources of neutrinos using the IceCube neutrino telescope. For the first time, a search is performed over the entire parameter space of energy, direction, and time with sensitivity to neutrino flares lasting between 20 {mu}s and a year duration from astrophysical sources. Searches that integrate over time are less sensitive to flares because they are affected by a larger background of atmospheric neutrinos and muons that can be reduced by the use of additional timing information. Flaring sources considered here, such as active galactic nuclei, soft gamma-ray repeaters, and gamma-ray bursts, are promising candidate neutrino emitters. Two searches are 'untriggered' in the sense that they look for any possible flare in the entire sky and from a predefined catalog of sources from which photon flares have been recorded. The other two searches are triggered by multi-wavelength information on flares from blazars and from a soft gamma-ray repeater. One triggered search uses lightcurves from Fermi-LAT which provides continuous monitoring. A second triggered search uses information where the flux states have been measured only for short periods of time near the flares. The untriggered searches use data taken by 40 strings of IceCube between 2008 April 5 and 2009 May 20. The triggered searches also use data taken by the 22-string configuration of IceCube operating between 2007 May 31 and 2008 April 5. The results from all four searches are compatible with a fluctuation of the background.

  3. 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

  4. Membrane tethering by the atlastin GTPase depends on GTP hydrolysis but not on forming the cross-over configuration.

    PubMed

    Saini, Simran G; Liu, Chuang; Zhang, Peijun; Lee, Tina H

    2014-12-01

    The membrane-anchored atlastin GTPase couples nucleotide hydrolysis to the catalysis of homotypic membrane fusion to form a branched endoplasmic reticulum network. Trans dimerization between atlastins anchored in opposing membranes, accompanied by a cross-over conformational change, is thought to draw the membranes together for fusion. Previous studies on the conformational coupling of atlastin to its GTP hydrolysis cycle have been carried out largely on atlastins lacking a membrane anchor. Consequently, whether fusion involves a discrete tethering step and, if so, the potential role of GTP hydrolysis and cross-over in tethering remain unknown. In this study, we used membrane-anchored atlastins in assays that separate tethering from fusion to dissect the requirements for each. We found that tethering depended on GTP hydrolysis, but, unlike fusion, it did not depend on cross-over. Thus GTP hydrolysis initiates stable head-domain contact in trans to tether opposing membranes, whereas cross-over formation plays a more pivotal role in powering the lipid rearrangements for fusion.

  5. Retention of nucleic acids in ion-pair reversed-phase high-performance liquid chromatography depends not only on base composition but also on base sequence.

    PubMed

    Qiao, Jun-Qin; Liang, Chao; Wei, Lan-Chun; Cao, Zhao-Ming; Lian, Hong-Zhen

    2016-12-01

    The study on nucleic acid retention in ion-pair reversed-phase high-performance liquid chromatography mainly focuses on size-dependence, however, other factors influencing retention behaviors have not been comprehensively clarified up to date. In this present work, the retention behaviors of oligonucleotides and double-stranded DNAs were investigated on silica-based C18 stationary phase by ion-pair reversed-phase high-performance liquid chromatography. It is found that the retention of oligonucleotides was influenced by base composition and base sequence as well as size, and oligonucleotides prone to self-dimerization have weaker retention than those not prone to self-dimerization but with the same base composition. However, homo-oligonucleotides are suitable for the size-dependent separation as a special case of oligonucleotides. For double-stranded DNAs, the retention is also influenced by base composition and base sequence, as well as size. This may be attributed to the interaction of exposed bases in major or minor grooves with the hydrophobic alky chains of stationary phase. In addition, no specific influence of guanine and cytosine content was confirmed on retention of double-stranded DNAs. Notably, the space effect resulted from the stereostructure of nucleic acids also influences the retention behavior in ion-pair reversed-phase high-performance liquid chromatography.

  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. Celebrating Soft Matter's 10th Anniversary: chain configuration and rate-dependent mechanical properties in transient networks.

    PubMed

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

    2015-03-21

    Numerical solution of a coupled set of Smoluchowski convection-diffusion equations of associating polymers modelled as finitely extensible dumbbells enables computation of time-dependent end-to-end distributions for bridged, dangling, and looped chains in three dimensions as a function of associating end-group kinetics. Non-monotonic flow curves which can lead to flow instabilities during shear flow result at low equilibrium constant and high association rate from two complementary phenomena: a decrease in the fraction of elastically active chains with increasing shear rate and non-monotonic extension in the population of elastically active chains. Chain tumbling leads to reformation of bridges, resulting in an increased fraction of bridged chains at high Deborah number and significant reduction in the average bridge chain extension. In the start-up of steady shear, force-activated chain dissociation and chain tumbling cause both stress overshoot and stress ringing behaviour prior to reaching steady state stress values. During stress relaxation following steady shear, chain kinetics and extension mediate both the number of relaxations and the length of time required for system relaxation. While at low association rate relaxation is limited by the relaxation of dangling chains and the rate of dangling chain formation, at high association rate coupling of dangling and bridged chains leads to simultaneous relaxation of all chains due to a dynamic equilibrium between dangling and bridged states.

  8. 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.

  9. 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

  10. Measurement of Neutron Dose Equivalent and its Dependence on Beam Configuration for a Passive Scattering Proton Delivery System

    SciTech Connect

    Wang Xin; Sahoo, Narayan; Zhu, Ronald X.; Zullo, John R.; Gillin, Michael T.

    2010-04-15

    Purpose: To measure the neutron dose equivalent per therapeutic proton dose (H/D) in a passive scattering proton therapy system and study its dependence on the proton energy, aperture-to-isocenter distance, spread-out Bragg peak (SOBP) width, and field size. Methods and Materials: We performed four experiments of varying proton energies, aperture-to-isocenter distances, SOBP widths, and field sizes. Etched track detectors were used to measure the neutron dose equivalent at both an in-field (isocenter, beyond the protons' range) and out-of-field (30 cm lateral to the isocenter) location in air. Results: For a nonmodulated beam with all the protons stopping in the aperture and an aperture-to-isocenter distance of 30 cm, the H/D values measured at the isocenter were approximately 0.3 mSv/Gy for all snouts with a 100-MeV beam. The H/D values increased to 10.7, 14.5, and 15.1 mSv/Gy, respectively, for small, medium, and large snouts when the beam energy increased to 250 MeV. At the out-of-field location, H/D values increased from 0.1 to 2.7, 3.0, and 3.2 mSv/Gy, respectively, for small, medium, and large snouts. When the aperture-to-isocenter distance was changed from 10 to 40 cm, the H/D value at the isocenter dropped 70%. The H/D value doubled for the modulated beam relative to the nonmodulated beam. Open apertures reduced the neutrons produced in the nozzle, but increased those produced in the phantom. Conclusions: Our data showed that changes in the four factors studied affect the H/D value in predictable ways which permits an estimate of a patient's neutron exposure.

  11. Measurement of neutron dose equivalent and its dependence on beam configuration for a passive scattering proton delivery system.

    PubMed

    Wang, Xin; Sahoo, Narayan; Zhu, Ronald X; Zullo, John R; Gillin, Michael T

    2010-04-01

    To measure the neutron dose equivalent per therapeutic proton dose (H/D) in a passive scattering proton therapy system and study its dependence on the proton energy, aperture-to-isocenter distance, spread-out Bragg peak (SOBP) width, and field size. We performed four experiments of varying proton energies, aperture-to-isocenter distances, SOBP widths, and field sizes. Etched track detectors were used to measure the neutron dose equivalent at both an in-field (isocenter, beyond the protons' range) and out-of-field (30 cm lateral to the isocenter) location in air. For a nonmodulated beam with all the protons stopping in the aperture and an aperture-to-isocenter distance of 30 cm, the H/D values measured at the isocenter were approximately 0.3 mSv/Gy for all snouts with a 100-MeV beam. The H/D values increased to 10.7, 14.5, and 15.1 mSv/Gy, respectively, for small, medium, and large snouts when the beam energy increased to 250 MeV. At the out-of-field location, H/D values increased from 0.1 to 2.7, 3.0, and 3.2 mSv/Gy, respectively, for small, medium, and large snouts. When the aperture-to-isocenter distance was changed from 10 to 40 cm, the H/D value at the isocenter dropped 70%. The H/D value doubled for the modulated beam relative to the nonmodulated beam. Open apertures reduced the neutrons produced in the nozzle, but increased those produced in the phantom. Our data showed that changes in the four factors studied affect the H/D value in predictable ways which permits an estimate of a patient's neutron exposure.

  12. 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.

  13. Dependence of phase configurations, microstructures and magnetic properties of iron-nickel (Fe-Ni) alloy nanoribbons on deoxidization temperature in hydrogen

    NASA Astrophysics Data System (ADS)

    Jing, Panpan; Liu, Mengting; Pu, Yongping; Cui, Yongfei; Wang, Zhuo; Wang, Jianbo; Liu, Qingfang

    2016-11-01

    Iron-nickel (Fe-Ni) alloy nanoribbons were reported for the first time by deoxidizing NiFe2O4 nanoribbons, which were synthesized through a handy route of electrospinning followed by air-annealing at 450 °C, in hydrogen (H2) at different temperatures. It was demonstrated that the phase configurations, microstructures and magnetic properties of the as-deoxidized samples closely depended upon the deoxidization temperature. The spinel NiFe2O4 ferrite of the precursor nanoribbons were firstly deoxidized into the body-centered cubic (bcc) Fe-Ni alloy and then transformed into the face-centered cubic (fcc) Fe-Ni alloy of the deoxidized samples with the temperature increasing. When the deoxidization temperature was in the range of 300 ~ 500 °C, although each sample possessed its respective morphology feature, all of them completely reserved the ribbon-like structures. When it was further increased to 600 °C, the nanoribbons were evolved completely into the fcc Fe-Ni alloy nanochains. Additionally, all samples exhibited typical ferromagnetism. The saturation magnetization (Ms) firstly increased, then decreased, and finally increased with increasing the deoxidization temperature, while the coercivity (Hc) decreased monotonously firstly and then basically stayed unchanged. The largest Ms (~145.7 emu·g‑1) and the moderate Hc (~132 Oe) were obtained for the Fe-Ni alloy nanoribbons with a mixed configuration of bcc and fcc phases.

  14. Dependence of phase configurations, microstructures and magnetic properties of iron-nickel (Fe-Ni) alloy nanoribbons on deoxidization temperature in hydrogen

    PubMed Central

    Jing, Panpan; Liu, Mengting; Pu, Yongping; Cui, Yongfei; Wang, Zhuo; Wang, Jianbo; Liu, Qingfang

    2016-01-01

    Iron-nickel (Fe-Ni) alloy nanoribbons were reported for the first time by deoxidizing NiFe2O4 nanoribbons, which were synthesized through a handy route of electrospinning followed by air-annealing at 450 °C, in hydrogen (H2) at different temperatures. It was demonstrated that the phase configurations, microstructures and magnetic properties of the as-deoxidized samples closely depended upon the deoxidization temperature. The spinel NiFe2O4 ferrite of the precursor nanoribbons were firstly deoxidized into the body-centered cubic (bcc) Fe-Ni alloy and then transformed into the face-centered cubic (fcc) Fe-Ni alloy of the deoxidized samples with the temperature increasing. When the deoxidization temperature was in the range of 300 ~ 500 °C, although each sample possessed its respective morphology feature, all of them completely reserved the ribbon-like structures. When it was further increased to 600 °C, the nanoribbons were evolved completely into the fcc Fe-Ni alloy nanochains. Additionally, all samples exhibited typical ferromagnetism. The saturation magnetization (Ms) firstly increased, then decreased, and finally increased with increasing the deoxidization temperature, while the coercivity (Hc) decreased monotonously firstly and then basically stayed unchanged. The largest Ms (~145.7 emu·g−1) and the moderate Hc (~132 Oe) were obtained for the Fe-Ni alloy nanoribbons with a mixed configuration of bcc and fcc phases. PMID:27876878

  15. 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.

  16. Systematically expanding nondirect product bases within the pruned multi-configuration time-dependent Hartree (MCTDH) method: A comparison with multi-layer MCTDH

    NASA Astrophysics Data System (ADS)

    Wodraszka, Robert; Carrington, Tucker

    2017-05-01

    We propose a pruned multi-configuration time-dependent Hartree (MCTDH) method with systematically expanding nondirect product bases and use it to solve the time-independent Schrödinger equation. No pre-determined pruning condition is required to select the basis functions. Using about 65 000 basis functions, we calculate the first 69 vibrational eigenpairs of acetonitrile, CH3CN, to an accuracy better than that achieved in a previous pruned MCTDH calculation which required more than 100 000 basis functions. In addition, we compare the new pruned MCTDH method with the established multi-layer MCTDH (ML-MCTDH) scheme and determine that although ML-MCTDH is somewhat more efficient when low or intermediate accuracy is desired, pruned MCTDH is more efficient when high accuracy is required. In our largest calculation, the vast majority of the energies have errors smaller than 0.01 cm-1.

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

    PubMed

    Schröder, Markus; Meyer, Hans-Dieter

    2014-07-21

    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.

  18. 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

  19. 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.

  20. Sequence-Dependent T:G Base Pair Opening in DNA Double Helix Bound by Cren7, a Chromatin Protein Conserved among Crenarchaea

    PubMed Central

    Tian, Lei; Zhang, Zhenfeng; Wang, Hanqian; Zhao, Mohan; Dong, Yuhui; Gong, Yong

    2016-01-01

    T:G base pair arising from spontaneous deamination of 5mC or polymerase errors is a great challenge for DNA repair of hyperthermophilic archaea, especially Crenarchaea. Most strains in this phylum lack the protein homologues responsible for the recognition of the mismatch in the DNA repair pathways. To investigate whether Cren7, a highly conserved chromatin protein in Crenarchaea, serves a role in the repair of T:G mispairs, the crystal structures of Cren7-GTAATTGC and Cren7-GTGATCGC complexes were solved at 2.0 Å and 2.1 Å. In our structures, binding of Cren7 to the AT-rich DNA duplex (GTAATTGC) induces opening of T2:G15 but not T10:G7 base pair. By contrast, both T:G mispairs in the GC-rich DNA duplex (GTGATCGC) retain the classic wobble type. Structural analysis also showed DNA helical changes of GTAATTGC, especially in the steps around the open T:G base pair, as compared to GTGATCGC or the matched DNAs. Surface plasmon resonance assays revealed a 4-fold lower binding affinity of Cren7 for GTAATTGC than that for GTGATCGC, which was dominantly contributed by the decrease of association rate. These results suggested that binding of Cren7 to DNA leads to T:G mispair opening in a sequence dependent manner, and therefore propose the potential roles of Cren7 in DNA repair. PMID:27685992

  1. Sequence-Dependent T:G Base Pair Opening in DNA Double Helix Bound by Cren7, a Chromatin Protein Conserved among Crenarchaea.

    PubMed

    Tian, Lei; Zhang, Zhenfeng; Wang, Hanqian; Zhao, Mohan; Dong, Yuhui; Gong, Yong

    T:G base pair arising from spontaneous deamination of 5mC or polymerase errors is a great challenge for DNA repair of hyperthermophilic archaea, especially Crenarchaea. Most strains in this phylum lack the protein homologues responsible for the recognition of the mismatch in the DNA repair pathways. To investigate whether Cren7, a highly conserved chromatin protein in Crenarchaea, serves a role in the repair of T:G mispairs, the crystal structures of Cren7-GTAATTGC and Cren7-GTGATCGC complexes were solved at 2.0 Å and 2.1 Å. In our structures, binding of Cren7 to the AT-rich DNA duplex (GTAATTGC) induces opening of T2:G15 but not T10:G7 base pair. By contrast, both T:G mispairs in the GC-rich DNA duplex (GTGATCGC) retain the classic wobble type. Structural analysis also showed DNA helical changes of GTAATTGC, especially in the steps around the open T:G base pair, as compared to GTGATCGC or the matched DNAs. Surface plasmon resonance assays revealed a 4-fold lower binding affinity of Cren7 for GTAATTGC than that for GTGATCGC, which was dominantly contributed by the decrease of association rate. These results suggested that binding of Cren7 to DNA leads to T:G mispair opening in a sequence dependent manner, and therefore propose the potential roles of Cren7 in DNA repair.

  2. Photoionization and time-dependent stokes shift of coumarin 307 in soft matter: solvation and radical-ion pair recombination dynamics.

    PubMed

    Dhenadhayalan, Namasivayam; Selvaraju, Chellappan; Ramamurthy, Perumal

    2011-09-22

    Photoionization, fluorescence time-dependent Stokes shift (TDSS), and rotational dynamics of coumarin 307 (C307) have been investigated in soft matter system such as micelles using time-resolved transient absorption and fluorescence spectroscopy. Photoionization of C307 leads to the formation of coumarin radical cation and hydrated electron, which were characterized by their respective transient absorption. The photoionization yields are significantly higher in anionic sodium dodecyl sulfate (SDS) micelle than in cationic cetyltrimethylammonium bromide (CTAB) and neutral Triton X-100 (TX-100) micelles, indicating the influence of micellar surface charge on the efficient separation of radical cation-hydrated electron pair. The CTAB micelle favors the recombination of radical cation and hydrated electron leading to the formation of triplet state of C307, which causes a decrease in the photoionization yield. C307 exhibits TDSS in all micelles; the time evolution and the magnitude of the TDSS depend on nature of the micelle. In TX-100 micelles, the decay of the TDSS exhibits ultraslow component (165 ns) and is affected by the presence of electron scavengers. The ultraslow component in TX-100 micelle originates from the recombination of radical cation-hydrated electron, which results in the formation of twisted intramolecular charge transfer (TICT) state; such formation of TICT state was not observed in SDS and CTAB micelles. To the best of our knowledge, this is the first report where the radical-ion pair recombination dynamics is probed using TDSS in combination with time-resolved transient absorption studies. The activation energy for the solvent relaxation and radical-ion pair (solvent separated) recombination process was found to be 6.1 and 3.0 kcal mol(-1), respectively. Temperature effect on TDSS in TX-100 micelles confirmed the increase in the water hydration, and size of the micelle influences the relative contribution of the solvation and radical-ion pair

  3. Towards Temperature-Dependent Coarse-Grained Potentials of Side-Chain Interactions for Protein Folding Simulations. II. Molecular Dynamics Study of Pairs of Different Types of Interactions in Water at Various Temperatures

    PubMed Central

    Sobolewski, Emil; Ołdziej, Stanisław; Wiśniewska, Marta; Liwo, Adam; Makowski, Mariusz

    2012-01-01

    By means of molecular dynamics simulations of 15 pairs of molecules selected to model the interactions of nonpolar, nonpolar and polar, nonpolar and charged, polar, and polar and charged side chains in water, we determined the potentials of mean force (PMFs) of pairs of interacting molecules in water as functions of distance between the interacting particles or their distance and orientations at three temperatures: 283 K, 323 K and 373 K, respectively. The systems were found to fall into the following four categories as far as the temperature dependence of the potential of mean force is concerned: (i) pairs, for which association is entropy-driven (ii) pairs, for which association is energy-driven, (iii), pairs of positively-charged solute molecules, for which association is energy-driven with unfavorable entropy change, and (iv) the remaining systems for which temperature dependence is weak. For each pair of PMFs entropic and energetic contributions have been discussed. PMID:22475198

  4. Coherent destruction of tunneling in a six-dimensional model of NHD2: A computational study using the multi-configuration time-dependent Hartree method

    NASA Astrophysics Data System (ADS)

    Sala, Matthieu; Gatti, Fabien; Guérin, Stéphane

    2014-10-01

    We investigate the phenomenon of coherent destruction of tunneling in a six-dimensional model of the NHD2 molecule. Two regimes are considered for the frequency of the laser field. A non-resonant regime where the frequency of the laser field is high with respect to the ground vibrational state tunneling splitting but smaller than the transition frequencies between the ground and excited vibrational states; and a quasi-resonant regime where the frequency of the laser field is close to the transition frequency between the ground and first excited vibrational states. In each case, we study the laser driven dynamics in the framework of the Floquet formalism and derive simple analytical formulas that explain the shape of the quasienergy curves associated with the two tunneling components of the ground vibrational state. This analysis allows us to obtain the parameters (frequency and amplitude) of the laser field that lead to the coherent destruction of tunneling. The multi-configuration time-dependent Hartree method is then used to solve the time-dependent Schrödinger equation for a six-dimensional model of the molecule in interaction with an adiabatically turned on monochromatic laser field, in order to confirm the results obtained from this analysis.

  5. Twisting Motion Frequency Dependent I-V Characteristics of 102 Base Pairs Poly(dG)-Poly(dC) DNA Molecule

    NASA Astrophysics Data System (ADS)

    Yudiarsah, Efta

    2017-05-01

    The I-V characteristic of 102 base pair Poly(dG)-Poly(dC) DNA molecule have been calculated for several base pairs twisting motion frequencies. The calculation is carried out on doubled-stranded DNA model sandwiched in between two metallic electrodes. The effect is studied by taking into account twisting angle dependent on-site energy and hopping constant in the tight binding Hamiltonian of double-strand DNA model. We use semi-empirical Slater-Koster theory in the twisting angle dependent intra- and inter-strand hopping constant. We consider the temperature dependent sugar-phosphate backbone on-site energy by employing random energy disorder using uniform distribution function. The standard deviation of twisting angle is obtained by assuming that the average kinetic energy of twisting motions is proportional to system temperature. The transfer and scattering matrix methods are used simultaneously in calculating the transmission probability of charge on the molecule. We choose the contacts between molecule and both electrodes such that the main features of transport properties of the molecule do not change much by the presence of metallic electrodes. By assuming the voltage drops symmetrically at the contacts, Landauer-Buttiker Formalism is used in calculating the I-V characteristic of the molecule from transmission probability. The results show that the magnitude of current increases by twisting motion frequency increment. Larger current magnitude increment is observed at higher voltage. The influence of twisting motion frequency on the I-V characteristic is stronger at higher temperature, in the range of considered temperature.

  6. 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.

  7. A large sample of finnish diabetic sib-pairs reveals no evidence for a non-insulin-dependent diabetes mellitus susceptibility locus at 2qter.

    PubMed Central

    Ghosh, S; Hauser, E R; Magnuson, V L; Valle, T; Ally, D S; Karanjawala, Z E; Rayman, J B; Knapp, J I; Musick, A; Tannenbaum, J; Te, C; Eldridge, W; Shapiro, S; Musick, T; Martin, C; So, A; Witt, A; Harvan, J B; Watanabe, R M; Hagopian, W; Eriksson, J; Nylund, S J; Kohtamaki, K; Tuomilehto-Wolf, E; Boehnke, M

    1998-01-01

    In the first reported positive result from a genome scan for non-insulin-dependent diabetes mellitus (NIDDM), Hanis et al. found significant evidence of linkage for NIDDM on chromosome 2q37 and named the putative disease locus NIDDM1 (Hanis et al. 1996. Nat. Genet. 13:161-166). Their total sample was comprised of 440 Mexican-American affected sib-pairs from 246 sibships. The strongest evidence for linkage was at marker D2S125 and best estimates of lambdas (risk to siblings of probands/population prevalence) using this marker were 1.37 under an additive model and 1.36 under a multiplicative model. We examined this chromosomal region using linkage analysis in a Finnish sample comprised of 709 affected sib-pairs from 472 sibships. We excluded this region in our sample (multipoint logarithm of odds score /= 1.37. We discuss possible reasons why linkage to 2q37 was not found and conclude that this region is unlikely to be playing a major role in NIDDM susceptibility in the Finnish Caucasian population. PMID:9710438

  8. 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.

  9. Earthquake interevent time distributions reflect the proportion of dependent and independent events pairs and are therefore not universal

    NASA Astrophysics Data System (ADS)

    Naylor, Mark; Touati, Sarah; Main, Ian; Bell, Andrew

    2010-05-01

    Seismic activity is routinely quantified using event rates or their inverse, interevent times, which are more stable to extreme events [1]. It is common practice to model regional earthquake interevent times using a gamma distribution [2]. However, the use of this gamma distribution is empirically based, not physical. Our recent work has shown that the gamma distribution is an approximation that drops out of a physically based model after the commonly applied filtering of the raw data [3]. We show that in general, interevent time distributions have a fundamentally bimodal shape caused by the mixing of two contributions: correlated aftershocks, which have short interevent times and produce a gamma distribution; and independent events, which tend to be separated by longer intervals and are described by a Poisson distribution. The power-law segment of the gamma distribution arises at the cross over between these distributions. This physically based model is transferable to other fields to explain the form of cascading interevent time series with varying proportions of independent and dependent daughter events. We have found that when the independent or background rate of earthquakes is high, as is the case for earthquake catalogues spanning large regions, significant overlapping of separate aftershock sequences within the time series "masks" the effects of these aftershock sequences on the temporal statistics. The time series qualitatively appears more random; this is confirmed in the interevent time distribution, in the convergence of the mean interevent time, and in the poor performance of temporal ETAS parameter inversions on synthetic catalogues within this regime [4]. The aftershock-triggering characteristics within the data are thus hidden from observation in the time series by a high independent rate of events; spatial information about event occurrence is needed in this case to uncover the triggering structure in the data. We show that earthquake interevent

  10. The sentence-composition effect: processing of complex sentences depends on the configuration of common noun phrases versus unusual noun phrases.

    PubMed

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

    2011-11-01

    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 reduced when the head NP was unusual relative to the embedded NP, as manipulated by lexical frequency. When both NPs were common or both were unusual, results showed strong effects of both commonness and sentence structure, but no interaction. In contrast, when 1 NP was common and the other was unusual, results showed the critical interaction. These results provide evidence for a sentence-composition effect analogous to the list-composition effect that has been well documented in memory research, in which the pattern of recall for common versus unusual items is different, depending on whether items are studied in a pure or mixed list context. This work represents an important step in integrating the list-memory and sentence-processing literatures and provides additional support for the usefulness of studying complex sentence processing from the perspective of memory-based models.

  11. 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.

  12. Controlling the high frequency response of H{sub 2} by ultra-short tailored laser pulses: A time-dependent configuration interaction study

    SciTech Connect

    Schönborn, Jan Boyke; Saalfrank, Peter; Klamroth, Tillmann

    2016-01-28

    We combine the stochastic pulse optimization (SPO) scheme with the time-dependent configuration interaction singles method in order to control the high frequency response of a simple molecular model system to a tailored femtosecond laser pulse. For this purpose, we use H{sub 2} treated in the fixed nuclei approximation. The SPO scheme, as similar genetic algorithms, is especially suited to control highly non-linear processes, which we consider here in the context of high harmonic generation. Here, we will demonstrate that SPO can be used to realize a “non-harmonic” response of H{sub 2} to a laser pulse. Specifically, we will show how adding low intensity side frequencies to the dominant carrier frequency of the laser pulse and stochastically optimizing their contribution can create a high-frequency spectral signal of significant intensity, not harmonic to the carrier frequency. At the same time, it is possible to suppress the harmonic signals in the same spectral region, although the carrier frequency is kept dominant during the optimization.

  13. Calculation of state-to-state cross sections for triatomic reaction by the multi-configuration time-dependent Hartree method.

    PubMed

    Zhao, Bin; Zhang, Dong-H; Lee, Soo-Y; Sun, Zhigang

    2014-04-28

    A framework for quantum state-to-state integral and differential cross sections of triatomic reactive scattering using the Multi-Configuration Time-Dependent Hartree (MCTDH) method is introduced, where a modified version of the Heidelberg MCTDH package is applied. Parity of the system is adopted using only non-negative helicity quantum numbers, which reduces the basis set size of the single particle functions in angular degree of freedom almost by half. The initial wave packet is constructed in the space-fixed frame, which can accurately account for the centrifugal potential. By using the reactant-coordinate-based method, the product state-resolved information can be accurately extracted. Test calculations are presented for the H + H2 reactive scattering. This work demonstrates the capability of the MCTDH method for extracting accurate state-to-state integral and differential cross sections. As an efficient scheme for high-dimensional problems, the MCTDH method may be promising for the study of product state-resolved cross sections for polyatomic reactive systems.

  14. The electrical properties of low pressure chemical vapor deposition Ga doped ZnO thin films depending on chemical bonding configuration

    NASA Astrophysics Data System (ADS)

    Jung, Hanearl; Kim, Doyoung; Kim, Hyungjun

    2014-04-01

    The electrical and chemical properties of low pressure chemical vapor deposition (LP-CVD) Ga doped ZnO (ZnO:Ga) films were systematically investigated using Hall measurement and X-ray photoemission spectroscopy (XPS). Diethylzinc (DEZ) and O2 gas were used as precursor and reactant gas, respectively, and trimethyl gallium (TMGa) was used as a Ga doping source. Initially, the electrical properties of undoped LP-CVD ZnO films depending on the partial pressure of DEZ and O2 ratio were investigated using X-ray diffraction (XRD) by changing partial pressure of DEZ from 40 to 140 mTorr and that of O2 from 40 to 80 mTorr. The resistivity was reduced by Ga doping from 7.24 × 10-3 Ω cm for undoped ZnO to 2.05 × 10-3 Ω cm for Ga doped ZnO at the TMG pressure of 8 mTorr. The change of electric properties of Ga doped ZnO with varying the amount of Ga dopants was systematically discussed based on the structural crystallinity and chemical bonding configuration, analyzed by XRD and XPS, respectively.

  15. Excited-State Electronic Structure with Configuration Interaction Singles and Tamm-Dancoff Time-Dependent Density Functional Theory on Graphical Processing Units.

    PubMed

    Isborn, Christine M; Luehr, Nathan; Ufimtsev, Ivan S; Martínez, Todd J

    2011-06-14

    Excited-state calculations are implemented in a development version of the GPU-based TeraChem software package using the configuration interaction singles (CIS) and adiabatic linear response Tamm-Dancoff time-dependent density functional theory (TDA-TDDFT) methods. The speedup of the CIS and TDDFT methods using GPU-based electron repulsion integrals and density functional quadrature integration allows full ab initio excited-state calculations on molecules of unprecedented size. CIS/6-31G and TD-BLYP/6-31G benchmark timings are presented for a range of systems, including four generations of oligothiophene dendrimers, photoactive yellow protein (PYP), and the PYP chromophore solvated with 900 quantum mechanical water molecules. The effects of double and single precision integration are discussed, and mixed precision GPU integration is shown to give extremely good numerical accuracy for both CIS and TDDFT excitation energies (excitation energies within 0.0005 eV of extended double precision CPU results).

  16. Reaction dynamics with the multi-layer multi-configurational time-dependent Hartree approach: H + CH4 → H2 + CH3 rate constants for different potentials.

    PubMed

    Welsch, Ralph; Manthe, Uwe

    2012-12-28

    The multi-layer extension of the multi-configurational time-dependent Hartree (MCTDH) approach is applied to the investigation of elementary bimolecular chemical reactions. Cumulative reaction probabilities and thermal rate constants of the H + CH(4) → H(2) + CH(3) reaction are calculated using flux correlation functions and the quantum transition state concept. Different coordinate systems and potential energy surfaces (PESs) are studied. The convergence properties of different layerings are investigated and the efficiency of multi-layer MCTDH approach is compared to the standard MCTDH approach. It is found that the multi-layer approach can decrease the numerical effort by more than an order of magnitude. The increased efficiency resulting from the multi-layer MCTDH approach is crucial for quantum dynamical calculations on recent global H + CH(4) → H(2) + CH(3) PESs, e.g., the ZBB3-PES [Z. Xie, J. M. Bowman, and X. Zhang, J. Chem. Phys. 125, 133120 (2006)] based on permutational invariant polynomials, which are numerically more demanding than earlier PESs. The results indicate that an accurate description of all transition state frequencies is important to obtain accurate thermal rate constants.

  17. First-order chiral to non-chiral transition in the angular dependence of the upper critical induction of the Scharnberg-Klemm p-wave pair state.

    PubMed

    Zhang, J; Lörscher, C; Gu, Q; Klemm, R A

    2014-06-25

    We calculate the temperature T and angular (θ, ϕ) dependencies of the upper critical induction Bc2(θ, ϕ, T) for parallel-spin superconductors with an axially symmetric p-wave pairing interaction pinned to the lattice and a dominant ellipsoidal Fermi surface (FS). For all FS anisotropies, the chiral Scharnberg-Klemm (SK) state Bc2(θ, ϕ, T) exceeds that of the chiral Anderson-Brinkman-Morel (ABM) state and exhibits a kink at θ = θ*(T, ϕ), indicative of a first-order transition from its chiral, nodal-direction behavior to its non-chiral, antinodal-direction behavior. Applicabilities to Sr2RuO4, UCoGe and the candidate topological superconductor CuxBi2Se3 are discussed.

  18. Optical binding of particle pairs in retro-reflected beam geometry

    NASA Astrophysics Data System (ADS)

    Damková, Jana; Chvátal, Lukáš; Brzobohatý, Oto; Zemánek, Pavel

    2016-12-01

    Optical binding of polystyrene microparticle pairs in retro-reflected wide Gaussian beam, called "tractor beam", is studied experimentally and the results are compared with the numerical calculations based on the multiple-particle Mie scattering theory. To investigate the dynamics of optically bound particle pairs in three dimensions we employ holographic video microscopy technique. We show that the particle pair motion is strongly dependent on the relative distances of the particles and the switching between applying pushing and pulling force on particle pairs can be achieved only by changing their configuration even though the "tractor-beam" parameters remain unchanged.

  19. Limited associations of dopamine system genes with alcohol dependence and related traits in the Irish Affected Sib Pair Study of Alcohol Dependence (IASPSAD).

    PubMed

    Hack, Laura M; Kalsi, Gursharan; Aliev, Fazil; Kuo, Po-Hsiu; Prescott, Carol A; Patterson, Diana G; Walsh, Dermot; Dick, Danielle M; Riley, Brien P; Kendler, Kenneth S

    2011-02-01

    Over 50 years of evidence from research has established that the central dopaminergic reward pathway is likely involved in alcohol dependence (AD). Additional evidence supports a role for dopamine (DA) in other disinhibitory psychopathology, which is often comorbid with AD. Family and twin studies demonstrate that a common genetic component accounts for most of the genetic variance in these traits. Thus, DA-related genes represent putative candidates for the genetic risk that underlies not only AD but also behavioral disinhibition. Many linkage and association studies have examined these relationships with inconsistent results, possibly because of low power, poor marker coverage, and/or an inappropriate correction for multiple testing. We conducted an association study on the products encoded by 10 DA-related genes (DRD1-D5, SLC18A2, SLC6A3, DDC, TH, COMT) using a large, ethnically homogeneous sample with severe AD (n = 545) and screened controls (n = 509). We collected genotypes from linkage disequilibrium (LD)-tagging single nucleotide polymorphisms (SNPs) and employed a gene-based method of correction. We tested for association with AD diagnosis in cases and controls and with a variety of alcohol-related traits (including age-at-onset, initial sensitivity, tolerance, maximum daily drinks, and a withdrawal factor score), disinhibitory symptoms, and a disinhibitory factor score in cases only. A total of 135 SNPs were genotyped using the Illumina GoldenGate and Taqman Assays-on-Demand protocols. Of the 101 SNPs entered into standard analysis, 6 independent SNPs from 5 DA genes were associated with AD or a quantitative alcohol-related trait. Two SNPs across 2 genes were associated with a disinhibitory symptom count, while 1 SNP in DRD5 was positive for association with the general disinhibitory factor score. Our study provides evidence of modest associations between a small number of DA-related genes and AD as well as a range of alcohol-related traits and measures

  20. Limited Associations of Dopamine System Genes With Alcohol Dependence and Related Traits in the Irish Affected Sib Pair Study of Alcohol Dependence (IASPSAD)

    PubMed Central

    Hack, Laura M.; Kalsi, Gursharan; Aliev, Fazil; Kuo, Po-Hsiu; Prescott, Carol A.; Patterson, Diana G.; Walsh, Dermot; Dick, Danielle M.; Riley, Brien P.; Kendler, Kenneth S.

    2012-01-01

    Background Over 50 years of evidence from research has established that the central dopaminergic reward pathway is likely involved in alcohol dependence (AD). Additional evidence supports a role for dopamine (DA) in other disinhibitory psychopathology, which is often comorbid with AD. Family and twin studies demonstrate that a common genetic component accounts for most of the genetic variance in these traits. Thus, DA-related genes represent putative candidates for the genetic risk that underlies not only AD but also behavioral disinhibition. Many linkage and association studies have examined these relationships with inconsistent results, possibly because of low power, poor marker coverage, and/or an inappropriate correction for multiple testing. Methods We conducted an association study on the products encoded by 10 DA-related genes (DRD1-D5, SLC18A2, SLC6A3, DDC, TH, COMT) using a large, ethnically homogeneous sample with severe AD (n = 545) and screened controls (n = 509). We collected genotypes from linkage disequilibrium (LD)-tagging single nucleotide polymorphisms (SNPs) and employed a gene-based method of correction. We tested for association with AD diagnosis in cases and controls and with a variety of alcohol-related traits (including age-at-onset, initial sensitivity, tolerance, maximum daily drinks, and a withdrawal factor score), disinhibitory symptoms, and a disinhibitory factor score in cases only. A total of 135 SNPs were genotyped using the Illumina GoldenGate and Taqman Assays-on-Demand protocols. Results Of the 101 SNPs entered into standard analysis, 6 independent SNPs from 5 DA genes were associated with AD or a quantitative alcohol-related trait. Two SNPs across 2 genes were associated with a disinhibitory symptom count, while 1 SNP in DRD5 was positive for association with the general disinhibitory factor score. Conclusions Our study provides evidence of modest associations between a small number of DA-related genes and AD as well as a range

  1. 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

  2. Combinatorial DNA damage pairing model based on X-ray-induced foci predicts the dose and LET dependence of cell death in human breast cells.

    PubMed

    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 (μm). 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 μm sides. Applying the same approach to high-linear energy transfer (LET) ion tracks, we are able to predict experimental RIF/μm along tracks with an overall relative error of 12%, for LET ranging between 30-350 keV/μm 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

  3. 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…

  4. 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…

  5. Monte Carlo analysis of electron-positron pair creation by powerful laser-ion impact

    SciTech Connect

    Kaminski, J. Z.; Krajewska, K.; Ehlotzky, F.

    2006-09-15

    We consider electron-positron pair creation by the impact of very powerful laser pulses with highly charged ions. In contrast to our foregoing work with rather limited angular configurations of pair creation, we extend these calculations to even higher laser intensities, and we use the Monte Carlo method to numerically analyze the rates of pair creation for arbitrary angular distributions. We also evaluate the intensity dependence of the total rates of pair creation. Thus we demonstrate that our laser-induced process shows stabilization, because beyond a specific laser power the total rates of pair creation decreases. Our analysis of the angular distributions of the created electron-positron pairs leads to the conclusion that pairs are predominantly emitted in the direction of laser pulse propagation.

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

    PubMed

    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.

  7. 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.

  8. 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.

  9. 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.

  10. Three carbon pairs in Si

    NASA Astrophysics Data System (ADS)

    Docaj, A.; Estreicher, S. K.

    2012-08-01

    Carbon impurities in Si are common in floating-zone and cast-Si materials. The simplest and most discussed carbon complex is the interstitial-substitutional CiCs pair, which readily forms when self-interstitials are present in the material. This pair has three possible configurations, each of which is electrically active. The less common CsCs pair has been studied in irradiated material but has also recently been seen in as-grown C-rich cast-Si, which is commonly used to fabricate solar cells. The third pair consists of two interstitial C atoms: CiCi. Although its formation probability is low for several reasons, the CiCi pair is very stable and electrically inactive. In this contribution, we report preliminary results of first-principles calculations of these three C pairs in Si. The structures, binding energies, vibrational spectra, and electrical activity are predicted.

  11. The tilt-dependent potential of mean force of a pair of DNA oligomers from all-atom molecular dynamics simulations

    DOE PAGES

    Cortini, Ruggero; Cheng, Xiaolin; Smith, Jeremy C.

    2017-01-16

    Electrostatic interactions between DNA molecules have been extensively studied experimentally and theoretically, but several aspects (e.g. its role in determining the pitch of the cholesteric DNA phase) still remain unclear. Here, we performed large-scale all-atom molecular dynamics simulations in explicit water and 150 mM sodium chloride, to reconstruct the potential of mean force (PMF) of two DNA oligomers 24 base pairs long as a function of their interaxial angle and intermolecular distance. We find that the potential of mean force is dominated by total DNA charge, and not by the helical geometry of its charged groups. The theory of homogeneously charged cylinders fits well all our simulation data, and the fit yields the optimal value of the total compensated charge on DNA to ≈65% of its total fixed charge (arising from the phosphorous atoms), close to the value expected from Manning's theory of ion condensation. The PMF calculated from our simulations does not show a significant dependence on the handedness of the angle between the two DNA molecules, or its size is on the order ofmore » $$1{{k}_{\\text{B}}}T$$ . Thermal noise for molecules of the studied length seems to mask the effect of detailed helical charge patterns of DNA. The fact that in monovalent salt the effective interaction between two DNA molecules is independent on the handedness of the tilt may suggest that alternative mechanisms are required to understand the cholesteric phase of DNA.« less

  12. 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. Copyright © 2014 Elsevier Ltd. All rights reserved.

  13. The tilt-dependent potential of mean force of a pair of DNA oligomers from all-atom molecular dynamics simulations

    NASA Astrophysics Data System (ADS)

    Cortini, Ruggero; Cheng, Xiaolin; Smith, Jeremy C.

    2017-03-01

    Electrostatic interactions between DNA molecules have been extensively studied experimentally and theoretically, but several aspects (e.g. its role in determining the pitch of the cholesteric DNA phase) still remain unclear. Here, we performed large-scale all-atom molecular dynamics simulations in explicit water and 150 mM sodium chloride, to reconstruct the potential of mean force (PMF) of two DNA oligomers 24 base pairs long as a function of their interaxial angle and intermolecular distance. We find that the potential of mean force is dominated by total DNA charge, and not by the helical geometry of its charged groups. The theory of homogeneously charged cylinders fits well all our simulation data, and the fit yields the optimal value of the total compensated charge on DNA to  ≈65% of its total fixed charge (arising from the phosphorous atoms), close to the value expected from Manning’s theory of ion condensation. The PMF calculated from our simulations does not show a significant dependence on the handedness of the angle between the two DNA molecules, or its size is on the order of 1{{k}\\text{B}}T . Thermal noise for molecules of the studied length seems to mask the effect of detailed helical charge patterns of DNA. The fact that in monovalent salt the effective interaction between two DNA molecules is independent on the handedness of the tilt may suggest that alternative mechanisms are required to understand the cholesteric phase of DNA.

  14. 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.

  15. A comparison of black smoker hydrothermal plume behavior at Monolith Vent and at Clam Acres Vent Field: Dependence on source configuration

    NASA Astrophysics Data System (ADS)

    Bemis, Karen G.; Rona, Peter A.; Jackson, Darrell; Jones, Christopher; Silver, Deborah; Mitsuzawa, Kyohiko

    Quantitative visualization of acoustic images is used to compare the properties and behavior of high temperature hydrothermal plumes at two sites with different source configurations, increasing our understanding of how plume behavior reflects source configuration. Acoustic imaging experiments were conducted at the Clam Acres area of the Southwest Vent Field, 21°N East Pacific Rise and at Monolith Vent, North Cleft segment, Juan de Fuca Ridge. At Clam Acres, black smokers discharge from two adjacent chimneys which act as point sources, whereas multiple vents at Monolith Vent define a distributed elliptical source. Both plumes exhibit consistent dilution patterns, reasonable fits to the expected power law increase in centerline dilution with height, and simple bending of plume centerlines in response to ambient currents. Our data suggest that point source vents are associated with ordered plume structure, normal entrainment rates, and initial expansion of isosurfaces while distributed source vents are associated with disorganized plume structure, variable entrainment rates, and initial contraction of isosurfaces.

  16. 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

  17. Critical Schwinger pair production. II. Universality in the deeply critical regime

    NASA Astrophysics Data System (ADS)

    Gies, Holger; Torgrimsson, Greger

    2017-01-01

    We study electron-positron pair production by spatially inhomogeneous electric fields. Depending on the localization of the field, a critical point (critical surface) exists in the space of field configurations where the pair production probability vanishes. Near criticality, pair production exhibits universal properties similar to those of continuous phase transitions. We extend results previously obtained in the semiclassical (weak-field) critical regime to the deeply critical regime for arbitrary peak field strength. In this regime, we find an enhanced universality, featuring a unique critical exponent β =3 for all sufficiently localized fields. For a large class of field profiles, we also compute the nonuniversal amplitudes.

  18. Reply to Comment on 'Excited states of DNA base pairs using long-range corrected time-dependent density functional theory

    SciTech Connect

    Jensen, Lasse; Govind, Niranjan

    2009-09-18

    In this work we present a study of the excitation energies of adenine, cytosine, guanine, thymine and the adenine-thymine (AT) and guanine-cytosine (GC) base pairs using long-range corrected (LC) density functional theory. We compare three recent LC-functionals, BNL, CAM-B3LYP and LC-PBE0 with B3LYP and coupled cluster results from the literature. We find that the best overall performance is for the BNL functional based on LDA. However, in order to achieve this good agreement a smaller attenuation parameter was needed which leads to non-optimum performance for ground state properties. B3LYP, on the other hand, severely underestimates the charge transfer (CT) transitions in the base pairs. Surprisingly we also find that the CAM-B3LYP functional also underestimates the CT excitation energy for the GC base pair, but correctly describes the AT base pair. This illustrates the importance of retaining the full long-range exact exchange even at distances as short as that of the DNA base pairs. The worst overall performance was obtained with the LC-PBE0 functional which overestimates the excitations for the individual bases as well as the base pairs. It is therefore crucial to strike a good balance between the amount of local and long-range exact exchange.

  19. 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.

  20. On Adiabatic Pair Creation

    NASA Astrophysics Data System (ADS)

    Pickl, Peter; Dürr, Detlef

    2008-08-01

    We give here a rigorous proof of the well known prediction of pair creation as it arises from the Dirac equation with an external time dependent potential. Pair creation happens with probability one if the potential changes adiabatically in time and becomes overcritical, which means that an eigenvalue curve (as a function of time) bridges the gap between the negative and positive spectral continuum. The potential can be thought of as being zero at large negative and large positive times. The rigorous treatment of this effect has been lacking since the pioneering work of Beck, Steinwedel and Süßmann [1] in 1963 and Gershtein and Zeldovich [8] in 1970.

  1. Optimal self-cleavage activity of the hepatitis delta virus RNA is dependent on a homopurine base pair in the ribozyme core.

    PubMed Central

    Been, M D; Perrotta, A T

    1995-01-01

    A non-Watson-Crick G.G interaction within the core region of the hepatitis delta virus (HDV) antigenomic ribozyme is required for optimal rates of self-cleavage activity. Base substitutions for either one or both G's revealed that full activity was obtained only when both G's were replaced with A's. At those positions, substitutions that generate potential Watson-Crick, G.U, heteropurine, or homopyrimidine combinations resulted in dramatically lower cleavage activity. A homopurine symmetric base pair, of the same type identified in the high-affinity binding site of the HIV RRE, is most consistent with this data. Additional features shared between the antigenomic ribozyme and the Rev binding site in the vicinity of the homopurine pairs suggest some structural similarity for this region of the two RNAs and a possible motif associated with this homopurine interaction. Evidence for a homopurine pair at the equivalent position in a modified form of the HDV genomic ribozyme was also found. With the postulated symmetric pairing scheme, large distortions in the nucleotide conformation, the sugar-phosphate backbone, or both would be necessary to accommodate this interaction at the end of a helix; we hypothesize that this distortion is critical to the structure of the active site of the ribozyme and it is stabilized by the homopurine base pair. PMID:8595561

  2. Electrostatics Explains the Position-Dependent Effect of G⋅U Wobble Base Pairs on the Affinity of RNA Kissing Complexes.

    PubMed

    Abi-Ghanem, Josephine; Rabin, Clémence; Porrini, Massimiliano; Dausse, Eric; Toulmé, Jean-Jacques; Gabelica, Valérie

    2017-07-31

    In the RNA realm, non-Watson-Crick base pairs are abundant and can affect both the RNA 3D structure and its function. Here, we investigated the formation of RNA kissing complexes in which the loop-loop interaction is modulated by non-Watson-Crick pairs. Mass spectrometry, surface plasmon resonance, and UV-melting experiments show that the G⋅U wobble base pair favors kissing complex formation only when placed at specific positions. We tried to rationalize this effect by molecular modeling, including molecular mechanics Poisson-Boltzmann surface area (MMPBSA) thermodynamics calculations and PBSA calculations of the electrostatic potential surfaces. Modeling reveals that the G⋅U stabilization is due to a specific electrostatic environment defined by the base pairs of the entire loop-loop region. The loop is not symmetric, and therefore the identity and position of each base pair matters. Predicting and visualizing the electrostatic environment created by a given sequence can help to design specific kissing complexes with high affinity, for potential therapeutic, nanotechnology or analytical applications. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  3. Odd-frequency triplet pairing in mixed-parity superconductors

    NASA Astrophysics Data System (ADS)

    Cuoco, Mario; Gentile, Paola; Noce, Canio; Romano, Alfonso; Annunziata, Gaetano; Linder, Jacob

    2012-02-01

    We show that mixed-parity superconductors may exhibit equal-spin pair correlations that are odd-in-time and can be tuned by means of an applied field. The direction and the amplitude of the pair correlator in the spin space turn out to be strongly dependent on the symmetry of the order parameter, and thus provide a tool to identify different types of singlet-triplet mixed configurations. We suggest that odd-in-time spin-polarized pair correlations can be generated without magnetic inhomogeneities in superconducting/ferromagnetic hybrids with non-centrosymmetric superconductor or when parity mixing is induced at the interface. Paola Gentile, Canio Noce, Alfonso Romano, Gaetano Annunziata, Jacob Linder, Mario Cuoco, arXiv:1109.4885

  4. 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

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

    PubMed

    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

  6. Longitudinal Assessment of Renal Perfusion and Oxygenation in Transplant Donor-Recipient Pairs Using Arterial Spin Labeling and Blood Oxygen Level-Dependent Magnetic Resonance Imaging.

    PubMed

    Niles, David J; Artz, Nathan S; Djamali, Arjang; Sadowski, Elizabeth A; Grist, Thomas M; Fain, Sean B

    2016-02-01

    The aims of this study were to assess renal function in kidney transplant recipients and their respective donors over 2 years using arterial spin labeling (ASL) and blood oxygen level-dependent (BOLD) magnetic resonance imaging (MRI) and to prospectively evaluate the effect of losartan on functional MRI measures in recipients. The study included 15 matched pairs of renal transplant donors and recipients. Arterial spin labeling and BOLD MRI of the kidneys were performed on donors before transplant surgery (baseline) and on both donors and recipients at 3 months, 1 year, and 2 years after transplant. After 3 months, 7 of the 15 recipients were prescribed 25 to 50 mg/d losartan for the remainder of the study. A linear mixed-effects model was used to evaluate perfusion, R2*, estimated glomerular filtration rate, and fractional excretion of sodium for changes across time or associated with losartan treatment. In donors, cortical perfusion in the remaining kidney decreased by 50 ± 19 mL/min per 100 g (11.8%) between baseline and 2 years (P < 0.05), while cortical R2* declined modestly by 0.7 ± 0.3 s-1 (5.6%; P < 0.05). In transplanted kidneys, cortical perfusion decreased markedly by 141 ± 21 mL/min per 100 g (34.2%) between baseline and 2 years (P < 0.001), while medullary R2* declined by 1.5 ± 0.8 s-1 (8.3%; P = 0.06). Single-kidney estimated glomerular filtration rate increased between baseline and 2 years by 17.7 ± 2.7 mL/min per 1.73 m (40.3%; P < 0.0001) in donors and to 14.6 ± 4.3 mL/min per 1.73 m (33.3%; P < 0.01) in recipients. Cortical perfusion at 1 and 2 years in recipients receiving 25 to 50 mg/d losartan was 62 ± 24 mL/min per 100 g higher than recipients not receiving the drug (P < 0.05). No significant effects of losartan were observed for any other markers of renal function. The results suggest an important role for noninvasive functional monitoring with ASL and BOLD MRI in kidney transplant recipients and donors, and they indicate a potentially

  7. Analysis of pH-dependent elements in proteins: geometry and properties of pairs of hydrogen-bonded carboxylic acid side-chains.

    PubMed

    Wohlfahrt, Gerd

    2005-02-01

    A rather frequent but so far little discussed observation is that pairs of carboxylic acid side-chains in proteins can share a proton in a hydrogen bond. In the present article, quantum chemical calculations of simple model systems for carboxyl-carboxylate interactions are compared with structural observations from proteins. A detailed structural analysis of the proteins deposited in the PDB revealed that, in a subset of proteins sharing less than 90% sequence identity, 19% (314) contain at least one pair of carboxylic acids with their side-chain oxygen atoms within hydrogen-bonding distance. As the distance between those interacting oxygen atoms is frequently very short ( approximately 2.55 A), many of these carboxylic acids are suggested to share a proton in a strong hydrogen bond. When situated in an appropriate structural environment (low dielectric constant), some might even form a low barrier hydrogen bond. The quantum chemical studies show that the most frequent geometric features of carboxyl-carboxylate pairs found in proteins, and no or symmetric ligation, are also the most stable arrangements at low dielectric constants, and they also suggest at medium and low pH a higher stability than for isosteric amide-carboxylate pairs. The presence of these pairs in 119 different enzymes found in the BRENDA database is set in relation to their properties and functions. This analysis shows that pH optima of enzymes with carboxyl-carboxylate pairs are shifted to lower than average values, whereas temperature optima seem to be increased. The described structural principles can be used as guidelines for rational protein design (e.g., in order to improve pH or temperature stability).

  8. 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.

  9. 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.

  10. Dip-Hump Temperature Dependence of Specific Heat and Effects of Pairing Fluctuations in the Weak-Coupling Side of a P-Wave Interacting Fermi Gas

    NASA Astrophysics Data System (ADS)

    Inotani, Daisuke; van Wyk, Pieter; Ohashi, Yoji

    2016-12-01

    We investigate the specific heat CV at constant volume in the normal state of a p-wave interacting Fermi gas. Including p-wave pairing fluctuations within the strong-coupling theory developed by Nozières and Schmitt-Rink, we show that, in the weak-coupling side, CV exhibits a dip-hump behavior as a function of the temperature. While the dip is associated with the pseudogap phenomenon near Tc, the hump structure is found to come from the suppression of Fermi quasiparticle scattering into a p-wave molecular state in the Fermi degenerate regime. Since the latter phenomenon does not occur in the ordinary s-wave interacting Fermi gas, it may be viewed as a characteristic phenomenon associated with a p-wave pairing interaction.

  11. Time-dependent Searches for Point Sources of Neutrinos with the 40-string and 22-string Configurations of IceCube

    NASA Astrophysics Data System (ADS)

    Abbasi, R.; Abdou, Y.; Abu-Zayyad, T.; Adams, J.; Aguilar, J. A.; Ahlers, M.; Andeen, K.; Auffenberg, J.; Bai, X.; Baker, M.; Barwick, S. W.; Bay, R.; Bazo Alba, J. L.; Beattie, K.; Beatty, J. J.; Bechet, S.; Becker, J. K.; Becker, K.-H.; Benabderrahmane, M. L.; BenZvi, S.; Berdermann, J.; Berghaus, P.; Berley, D.; Bernardini, E.; Bertrand, D.; Besson, D. Z.; Bindig, D.; Bissok, M.; Blaufuss, E.; Blumenthal, J.; Boersma, D. J.; Bohm, C.; Bose, D.; Böser, S.; Botner, O.; Braun, J.; Brown, A. M.; Buitink, S.; Carson, M.; Chirkin, D.; Christy, B.; Clem, J.; Clevermann, F.; Cohen, S.; Colnard, C.; Cowen, D. F.; D'Agostino, M. V.; Danninger, M.; Daughhetee, J.; Davis, J. C.; De Clercq, C.; Demirörs, L.; Denger, T.; Depaepe, O.; Descamps, F.; Desiati, P.; de Vries-Uiterweerd, G.; DeYoung, T.; Díaz-Vélez, J. C.; Dierckxsens, M.; Dreyer, J.; Dumm, J. P.; Ehrlich, R.; Eisch, J.; Ellsworth, R. W.; Engdegård, O.; Euler, S.; Evenson, P. A.; Fadiran, O.; Fazely, A. R.; Fedynitch, A.; Feusels, T.; Filimonov, K.; Finley, C.; Fischer-Wasels, T.; Foerster, M. M.; Fox, B. D.; Franckowiak, A.; Franke, R.; Gaisser, T. K.; Gallagher, J.; Geisler, M.; Gerhardt, L.; Gladstone, L.; Glüsenkamp, T.; Goldschmidt, A.; Goodman, J. A.; Grant, D.; Griesel, T.; Groß, A.; Grullon, S.; Gurtner, M.; Ha, C.; Hallgren, A.; Halzen, F.; Han, K.; Hanson, K.; Heinen, D.; Helbing, K.; Herquet, P.; Hickford, S.; Hill, G. C.; Hoffman, K. D.; Homeier, A.; Hoshina, K.; Hubert, D.; Huelsnitz, W.; Hülß, J.-P.; Hulth, P. O.; Hultqvist, K.; Hussain, S.; Ishihara, A.; Jacobsen, J.; Japaridze, G. S.; Johansson, H.; Joseph, J. M.; Kampert, K.-H.; Kappes, A.; Karg, T.; Karle, A.; Kelley, J. L.; Kenny, P.; Kiryluk, J.; Kislat, F.; Klein, S. R.; Köhne, J.-H.; Kohnen, G.; Kolanoski, H.; Köpke, L.; Kopper, S.; Koskinen, D. J.; Kowalski, M.; Kowarik, T.; Krasberg, M.; Krings, T.; Kroll, G.; Kuehn, K.; Kurahashi, N.; Kuwabara, T.; Labare, M.; Lafebre, S.; Laihem, K.; Landsman, H.; Larson, M. J.; Lauer, R.; Lünemann, J.; Madsen, J.; Majumdar, P.; Marotta, A.; Maruyama, R.; Mase, K.; Matis, H. S.; Meagher, K.; Merck, M.; Mészáros, P.; Meures, T.; Middell, E.; Milke, N.; Miller, J.; Montaruli, T.; Morse, R.; Movit, S. M.; Nahnhauer, R.; Nam, J. W.; Naumann, U.; Nießen, P.; Nygren, D. R.; Odrowski, S.; Olivas, A.; Olivo, M.; O'Murchadha, A.; Ono, M.; Panknin, S.; Paul, L.; Pérez de los Heros, C.; Petrovic, J.; Piegsa, A.; Pieloth, D.; Porrata, R.; Posselt, J.; Price, P. B.; Prikockis, M.; Przybylski, G. T.; Rawlins, K.; Redl, P.; Resconi, E.; Rhode, W.; Ribordy, M.; Rizzo, A.; Rodrigues, J. P.; Roth, P.; Rothmaier, F.; Rott, C.; Ruhe, T.; Rutledge, D.; Ruzybayev, B.; Ryckbosch, D.; Sander, H.-G.; Santander, M.; Sarkar, S.; Schatto, K.; Schmidt, T.; Schönwald, A.; Schukraft, A.; Schultes, A.; Schulz, O.; Schunck, M.; Seckel, D.; Semburg, B.; Seo, S. H.; Sestayo, Y.; Seunarine, S.; Silvestri, A.; Slipak, A.; Spiczak, G. M.; Spiering, C.; Stamatikos, M.; Stanev, T.; Stephens, G.; Stezelberger, T.; Stokstad, R. G.; Stössl, A.; Stoyanov, S.; Strahler, E. A.; Straszheim, T.; Stür, M.; Sullivan, G. W.; Swillens, Q.; Taavola, H.; Taboada, I.; Tamburro, A.; Tepe, A.; Ter-Antonyan, S.; Tilav, S.; Toale, P. A.; Toscano, S.; Tosi, D.; Turčan, D.; van Eijndhoven, N.; Vandenbroucke, J.; Van Overloop, A.; van Santen, J.; Vehring, M.; Voge, M.; Walck, C.; Waldenmaier, T.; Wallraff, M.; Walter, M.; Weaver, Ch.; Wendt, C.; Westerhoff, S.; Whitehorn, N.; Wiebe, K.; Wiebusch, C. H.; Williams, D. R.; Wischnewski, R.; Wissing, H.; Wolf, M.; Woschnagg, K.; Xu, C.; Xu, X. W.; Yodh, G.; Yoshida, S.; Zarzhitsky, P.; IceCube Collaboration

    2012-01-01

    This paper presents four searches for flaring sources of neutrinos using the IceCube neutrino telescope. For the first time, a search is performed over the entire parameter space of energy, direction, and time with sensitivity to neutrino flares lasting between 20 μs and a year duration from astrophysical sources. Searches that integrate over time are less sensitive to flares because they are affected by a larger background of atmospheric neutrinos and muons that can be reduced by the use of additional timing information. Flaring sources considered here, such as active galactic nuclei, soft gamma-ray repeaters, and gamma-ray bursts, are promising candidate neutrino emitters. Two searches are "untriggered" in the sense that they look for any possible flare in the entire sky and from a predefined catalog of sources from which photon flares have been recorded. The other two searches are triggered by multi-wavelength information on flares from blazars and from a soft gamma-ray repeater. One triggered search uses lightcurves from Fermi-LAT which provides continuous monitoring. A second triggered search uses information where the flux states have been measured only for short periods of time near the flares. The untriggered searches use data taken by 40 strings of IceCube between 2008 April 5 and 2009 May 20. The triggered searches also use data taken by the 22-string configuration of IceCube operating between 2007 May 31 and 2008 April 5. The results from all four searches are compatible with a fluctuation of the background.

  12. Pairing Learners in Pair Work Activity

    ERIC Educational Resources Information Center

    Storch, Neomy; Aldosari, Ali

    2013-01-01

    Although pair work is advocated by major theories of second language (L2) learning and research findings suggest that pair work facilitates L2 learning, what is unclear is how to best pair students in L2 classes of mixed L2 proficiency. This study investigated the nature of pair work in an English as a Foreign Language (EFL) class in a college in…

  13. Pairing Learners in Pair Work Activity

    ERIC Educational Resources Information Center

    Storch, Neomy; Aldosari, Ali

    2013-01-01

    Although pair work is advocated by major theories of second language (L2) learning and research findings suggest that pair work facilitates L2 learning, what is unclear is how to best pair students in L2 classes of mixed L2 proficiency. This study investigated the nature of pair work in an English as a Foreign Language (EFL) class in a college in…

  14. Effects of electrode configuration and frequency allocation on vowel recognition with the Nucleus-22 cochlear implant.

    PubMed

    Fu, Q J; Shannon, R V

    1999-08-01

    This study was conducted to understand vowel recognition in cochlear implants as a function of the cochlear location and separation of the stimulated electrode pairs and as a function of the matching between speech spectral information and the location of the stimulated electrodes. Four-electrode speech processors with a continuous interleaved sampling speech processing strategy were implemented through a custom interface in five subjects implanted with the Nucleus-22 cochlear implant. The temporal envelopes from four broad frequency bands were used to modulate 500 pps, 100 microsec/phase interleaved pulse trains delivered to four electrode pairs. Ten different frequency allocations and five sets of four-electrode configurations were tested. Each frequency allocation represented the same cochlear extent but different cochlear locations based on Greenwood's frequency-to-place formula. Recognition of multi-talker medial vowels was measured for each combination of parameters with no period of practice or adjustment. Results showed that recognition of multi-talker vowels was highly dependent on frequency allocation for all electrode configurations. For a given electrode configuration maximum vowel recognition was observed with a specific frequency allocation. When the stimulated electrodes were shifted basally by 3 mm, the frequency allocation that produced the best performance also shifted basally by 3 mm. A similar pattern of vowel recognition was observed as a function of frequency allocation for electrode configurations that had the same apical-most electrode in each pair, regardless of location of the basal-most electrode in the pair. Subjects with different electrode insertion depths had similar trends in vowel recognition for each frequency allocation. For a given electrode configuration, the best performance was obtained with processors with a specific frequency allocation. In addition, the apical-most member of each electrode pair had a much stronger influence

  15. A genome-wide linkage analysis for the personality trait neuroticism in the Irish affected sib-pair study of alcohol dependence.

    PubMed

    Kuo, Po-Hsiu; Neale, Michael C; Riley, Brien P; Patterson, Diana G; Walsh, Dermot; Prescott, Carol A; Kendler, Kenneth S

    2007-06-05

    Neuroticism is a personality trait which reflects individual differences in emotional stability and vulnerability to stress and anxiety. Consistent evidence shows substantial genetic influences on variation in this trait. The present study seeks to identify regions containing susceptibility loci for neuroticism using a selected sib-pair sample from Ireland. Using Merlin regress, we conducted a 4 cM whole-genome linkage analysis on 714 sib-pairs. Evidence for linkage to neuroticism was found on chromosomes 11p, 12q, and 15q. The highest linkage peak was on 12q at marker D12S1638 with a Lod score of 2.13 (-log p = 2.76, empirical P-value <0.001). Our data also support gender specific loci for neuroticism, with male specific linkage regions on chromosomes 1, 4, 11, 12, 15, 16, and 22, and female specific linkage regions on chromosomes 2, 4, 9, 12, 13, and 18. Some genome regions reported in the present study replicate findings from previous linkage studies of neuroticism. These results, together with prior studies, indicate several potential regions for quantitative trait loci for neuroticism that warrant further study.

  16. 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.

  17. Numerical Computation of Dynamical Schwingerlike Pair Production in Graphene

    NASA Astrophysics Data System (ADS)

    Fillion-Gourdeau, F.; Blain, P.; Gagnon, D.; Lefebvre, C.; Maclean, S.

    2017-03-01

    The density of electron-hole pairs produced in a graphene sample immersed in a homogeneous time-dependent electric field is evaluated. Because low energy charge carriers in graphene are described by relativistic quantum mechanics, the calculation is performed within the strong field quantum electrodynamics formalism, requiring a solution of the Dirac equation in momentum space. The equation is solved using a split-operator numerical scheme on parallel computers, allowing for the investigation of several field configurations. The strength of the method is illustrated by computing the electron momentum density generated from a realistic laser pulse model. We observe quantum interference patterns reminiscent of Landau-Zener-Stückelberg interferometry.

  18. [Structural and Dipole Structure Peculiarities of Hoogsteen Base Pairs Formed in Complementary Nucleobases according to ab initio Quantum Mechanics Studies].

    PubMed

    Petrenko, Y M

    2015-01-01

    Ab initio quantum mechanics studies for the detection of structure and dipole structure peculiarities of Hoogsteen base pairs relative to Watson-Crick base pairs, were performed during our work. These base pairs are formed as a result of complementary interactions. It was revealed, that adenine-thymine Hoogsteen base pair and adenine-thymine Watson-Crick base pairs can be formed depending on initial configuration. Cytosine-guanine Hoogsteen pairs are formed only when cytosine was originally protonated. Both types of Hoogsteen pairs have noticeable difference in the bond distances and angles. These differences appeared in purine as well as in pyrimidine parts of the pairs. Hoogsteen pairs have mostly shorter hydrogen bond lengths and significantly larger angles of hydrogen bonds and larger angles between the hydrogen bonds than Watson-Crick base pairs. Notable differences are also observed with respect to charge distribution and dipole moment. Quantitative data on these differences are shown in our work. It is also reported that the values of local parameters (according to Cambridge classification of the parameters which determine DNA properties) in Hoogsteen base pairs, are greatly different from Watson-Crick ones.

  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. Base pairing between hepatitis C virus RNA and 18S rRNA is required for IRES-dependent translation initiation in vivo

    PubMed Central

    Matsuda, Daiki; Mauro, Vincent P.

    2014-01-01

    Degeneracy in eukaryotic translation initiation is evident in the initiation strategies of various viruses. Hepatitis C virus (HCV) provides an exceptional example—translation of the HCV RNA is facilitated by an internal ribosome entry site (IRES) that can autonomously bind a 40S ribosomal subunit and accurately position it at the initiation codon. This binding involves both ribosomal protein and 18S ribosomal RNA (rRNA) interactions. In this study, we evaluate the functional significance of the rRNA interaction and show that HCV IRES activity requires a 3-nt Watson–Crick base-pairing interaction between the apical loop of subdomain IIId in the IRES and helix 26 in 18S rRNA. Mutations of these nucleotides in either RNA dramatically disrupted IRES activity. The activities of the mutated HCV IRESs could be restored by compensatory mutations in the 18S rRNA. The effects of the 18S rRNA mutations appeared to be specific inasmuch as ribosomes containing these mutations did not support translation mediated by the wild-type HCV IRES, but did not block translation mediated by the cap structure or other viral IRESs. The present study provides, to our knowledge, the first functional demonstration of mRNA–rRNA base pairing in mammalian cells. By contrast with other rRNA-binding sites in mRNAs that can enhance translation as independent elements, e.g., the Shine–Dalgarno sequence in prokaryotes, the rRNA-binding site in the HCV IRES functions as an essential component of a more complex interaction. PMID:25313046

  1. Base pairing between hepatitis C virus RNA and 18S rRNA is required for IRES-dependent translation initiation in vivo.

    PubMed

    Matsuda, Daiki; Mauro, Vincent P

    2014-10-28

    Degeneracy in eukaryotic translation initiation is evident in the initiation strategies of various viruses. Hepatitis C virus (HCV) provides an exceptional example--translation of the HCV RNA is facilitated by an internal ribosome entry site (IRES) that can autonomously bind a 40S ribosomal subunit and accurately position it at the initiation codon. This binding involves both ribosomal protein and 18S ribosomal RNA (rRNA) interactions. In this study, we evaluate the functional significance of the rRNA interaction and show that HCV IRES activity requires a 3-nt Watson-Crick base-pairing interaction between the apical loop of subdomain IIId in the IRES and helix 26 in 18S rRNA. Mutations of these nucleotides in either RNA dramatically disrupted IRES activity. The activities of the mutated HCV IRESs could be restored by compensatory mutations in the 18S rRNA. The effects of the 18S rRNA mutations appeared to be specific inasmuch as ribosomes containing these mutations did not support translation mediated by the wild-type HCV IRES, but did not block translation mediated by the cap structure or other viral IRESs. The present study provides, to our knowledge, the first functional demonstration of mRNA-rRNA base pairing in mammalian cells. By contrast with other rRNA-binding sites in mRNAs that can enhance translation as independent elements, e.g., the Shine-Dalgarno sequence in prokaryotes, the rRNA-binding site in the HCV IRES functions as an essential component of a more complex interaction.

  2. 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…

  3. 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…

  4. Simultaneous tracer diffusion and interdiffusion in a sandwich-type configuration to provide the composition dependence of the tracer diffusion coefficients

    NASA Astrophysics Data System (ADS)

    Belova, I. V.; Kulkarni, N. S.; Sohn, Y. H.; Murch, G. E.

    2014-11-01

    In this paper, a new formalism of a combined tracer and interdiffusion experiment for a binary interdiffusion couple is developed. The analysis requires an interdiffusion couple that initially contains a thin layer of tracers of one or both of the constituent elements at the original interface of the couple (sandwich interdiffusion experiment). This type of interdiffusion experiment was first performed in 1958 by J.R. Manning. The theoretical analysis presented in this paper is based on a newly developed phenomenological theory of isotopic interdiffusion combined with the Boltzmann-Matano formalism. This new analysis now provides the means to obtain the composition dependent interdiffusion coefficient and tracer diffusion coefficients simultaneously from analysis of the interdiffusion and tracer profiles in a single sandwich interdiffusion experiment. The new analysis is successfully applied to the results of Manning's original 'sandwich interdiffusion' experiment in the Ag-Cd system (six couples in total) and is validated with an independent determination of the Ag and Cd tracer diffusion coefficients by Schoen using the conventional thin film technique. Suggestions for further development of the sandwich interdiffusion experiment and analysis to the case of multicomponent alloys are provided.

  5. Configuration Management Policy

    EPA Pesticide Factsheets

    This Policy establishes an Agency-wide Configuration Management Program and to provide responsibilities, compliance requirements, and overall principles for Configuration and Change Management processes to support information technology management.

  6. 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.

  7. 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

  8. Configuration Analysis Tool

    NASA Technical Reports Server (NTRS)

    Merwarth, P. D.

    1983-01-01

    Configuration Analysis Tool (CAT), is information storage and report generation system for aid of configuration management activities. Configuration management is discipline composed of many techniques selected to track and direct evolution of complex systems. CAT is interactive program that accepts, organizes and stores information pertinent to specific phases of project.

  9. Observation of the dependence of the interference effect of identical pions on pion pair velocity in inclusive ¯pp-interactions at 22·4 GeV/c

    NASA Astrophysics Data System (ADS)

    Batyunya, B. V.; Boguslavsky, I. V.; Gramenitsky, I. M.; Lednický, R.; Tikhonova, L. A.; Valkárová, A.; Vrba, V.; Zlatanov, Z.; Levonian, S. V.; Ermilova, D. I.; Filippova, V. V.; Takibaev, Z. S.; Temiraliev, T.; Dumbrajs, S.; Ervanne, J.; Hannula, E.; Villanen, P.; Dementiev, R. K.; Korzhavina, I. A.; Leikin, E. M.; Rud, V. I.; Suk, M.; Herynek, I.; Reimer, P.; Řídký, J.; Šimák, V.; Khudzadze, A. M.; Kuratashvili, G. O.; Topuriya, T. P.; Tsintsadze, V. D.

    1981-05-01

    The Bose-Einstein interference effect is studied using 7333 events of ¯pp-interactions with n ch≧6 at 22·4 GeV/c. An essential dependence of the strength of this effect on the pion pair velocity is observed. An indication is obtained that processes with essentially different time characteristics (τ<1 fm and τ>2 fm) contribute to ¯pp-interactions at 22·4 GeV/c. The interpretation based on abundant resonance production in high energy collisions is discussed.

  10. 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.

  11. Donor-acceptor pair recombination in gallium sulfide

    NASA Astrophysics Data System (ADS)

    Aydinli, A.; Gasanly, N. M.; Gökşen, K.

    2000-12-01

    Low temperature photoluminescence of GaS single crystals shows three broad emission bands below 2.4 eV. Temperature and excitation light intensity dependencies of these bands reveal that all of them originate from close donor-acceptor pair recombination processes. Temperature dependence of the peak energies of two of these bands in the visible range follow, as expected, the band gap energy shift of GaS. However, the temperature dependence of the peak energy of the third band in the near infrared shows complex behavior by blueshifting at low temperatures followed by a redshift at intermediate temperatures and a second blueshift close to room temperature, which could only be explained via a configuration coordinate model. A simple model calculation indicates that the recombination centers are most likely located at the nearest neighbor lattice or interstitial sites.

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

    PubMed

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

    2014-09-03

    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 S(tot)(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).

  13. 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).

  14. 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.

  15. 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)

  16. 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)

  17. 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.

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

    PubMed Central

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

    2016-01-01

    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 Arg222 and Asp385 residues, which are crucial for specific collagen recognition. Most of the other mutants were remarkably silent, but a double mutant with His273 and His274 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

  19. The Topology of the l-Arginine Exporter ArgO Conforms to an Nin-Cout Configuration in Escherichia coli: Requirement for the Cytoplasmic N-Terminal Domain, Functional Helical Interactions, and an Aspartate Pair for ArgO Function.

    PubMed

    Pathania, Amit; Gupta, Arvind Kumar; Dubey, Swati; Gopal, Balasubramanian; Sardesai, Abhijit A

    2016-12-01

    ArgO and LysE are members of the LysE family of exporter proteins and ordinarily mediate the export of l-arginine (Arg) in Escherichia coli and l-lysine (Lys) and Arg in Corynebacterium glutamicum, respectively. Under certain conditions, ArgO also mediates Lys export. To delineate the arrangement of ArgO in the cytoplasmic membrane of E. coli, we have employed a combination of cysteine accessibility in situ, alkaline phosphatase fusion reporters, and protein modeling to arrive at a topological model of ArgO. Our studies indicate that ArgO assumes an Nin-Cout configuration, potentially forming a five-transmembrane helix bundle flanked by a cytoplasmic N-terminal domain (NTD) comprising roughly its first 38 to 43 amino acyl residues and a short periplasmic C-terminal region (CTR). Mutagenesis studies indicate that the CTR, but not the NTD, is dispensable for ArgO function in vivo and that a pair of conserved aspartate residues, located near the opposing edges of the cytoplasmic membrane, may play a pivotal role in facilitating transmembrane Arg flux. Additional studies on amino acid substitutions that impair ArgO function in vivo and their derivatives bearing compensatory amino acid alterations indicate a role for intramolecular interactions in the Arg export mechanism, and some interactions are corroborated by normal-mode analyses. Lastly, our studies suggest that ArgO may exist as a monomer in vivo, thus highlighting the requirement for intramolecular interactions in ArgO, as opposed to interactions across multiple ArgO monomers, in the formation of an Arg-translocating conduit.

  20. Determination of the angular and energy dependence of hard constituent scattering from. pi. /sup 0/ pair events at the CERN intersecting storage rings

    SciTech Connect

    Angelis, A.L.S.; Besch, H.J.; Blumenfeld, B.J.

    1982-08-23

    We present data on proton-proton collisions, obtained at the CERN Intersecting Storage Rings, in which two roughly back-to-back ..pi../sup 0/'s of high transverse momentum (p/sub T/) were produced. The angular distribution of the dipion axis relative to the collision axis is found to be independent of both the effective mass m of the dipion system and the centre-of-mass energy ..sqrt..s of the proton-proton collision. The cross-sections dsigma/dm at the two values of ..sqrt..s satisfy a scaling law of the form dsigma/dm = G(x)/m/sup n/, where x = m(..pi../sup 0/,..pi../sup 0/)/..sqrt..s and n = 6.5 +- 0.5. We show from our data that the leading ..pi../sup 0/ carries most of the momentum of the scattered parton. Given this fact, the axis of the dipion system follows closely the direction of the scattered constituents, and we exploit this to determine the angular dependence of the hard-scattering subprocess. We also compare our data with the lowest order QCD predictions using structure functions as determined in deep-inelastic scattering and fragmentation functions from electron-positron annihilation.

  1. 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.*

  2. PIV Logon Configuration Guidance

    SciTech Connect

    Lee, Glen Alan

    2016-03-04

    This document details the configurations and enhancements implemented to support the usage of federal Personal Identity Verification (PIV) Card for logon on unclassified networks. The guidance is a reference implementation of the configurations and enhancements deployed at the Los Alamos National Laboratory (LANL) by Network and Infrastructure Engineering – Core Services (NIE-CS).

  3. 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

    2013-10-07

    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.

  4. Compounds of paired electrons and lattice solitons moving with supersonic velocity

    NASA Astrophysics Data System (ADS)

    Hennig, D.; Velarde, M. G.; Ebeling, W.; Chetverikov, A.

    2008-12-01

    We study the time evolution of two correlated electrons of opposite spin in an anharmonic lattice chain. The electrons are described quantum mechanically by the Hubbard model while the lattice is treated classically. The lattice units are coupled via Morse-Toda potentials. Interaction between the lattice and the electrons arises due to the dependence of the electron transfer-matrix element on the distance between neighboring lattice units. Localized configurations comprising a paired electron and a pair of lattice deformation solitons are constructed such that an associated energy functional is minimized. We investigate long-lived, stable pairing features. It is demonstrated that traveling pairs of lattice solitons serve as carriers for the paired electrons realizing coherent transport of the two correlated electrons. We also observe dynamical narrowing of the states, that is, starting from an initial double-peak profile of the electron probability distribution, a single-peak profile is adopted going along with enhancement of localization of the paired electrons. Interestingly, a parameter regime is identified for which supersonic transport of paired electrons is achieved.

  5. 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.

  6. Towards temperature-dependent coarse-grained potentials of side-chain interactions for protein folding simulations. I: molecular dynamics study of a pair of methane molecules in water at various temperatures.

    PubMed

    Sobolewski, Emil; Makowski, Mariusz; Oldziej, Stanislaw; Czaplewski, Cezary; Liwo, Adam; Scheraga, Harold A

    2009-09-01

    By means of molecular dynamics simulations of a pair of methane molecules in a TIP3P periodic water box with the NVT scheme at six temperatures and, additionally, the NPT scheme at three temperatures ranging from T = 283 to 373 K, we determined the potential of mean force (PMF) of pairs of interacting methane molecules in water as functions of distance between the methane molecules. The PMFs converge to a single baseline only for r> 11 A at all temperatures. The curves of the dimensionless PMF obtained at different temperatures with the NVT scheme overlap almost perfectly in the region of the contact minimum and still very well in the regions of the desolvation maximum and the solvent-separated minimum, which suggests that the temperature-dependent hydrophobic interaction potentials at constant volume in united-residue force fields can be obtained by scaling the respective dimensionless potentials by RT, R being the universal gas constant. For the dimensionless potentials of mean force obtained with the NPT scheme, the depth of the contact minimum increases, whereas the height of the desolvation maximum and the depth of the solvent-separated minimum decrease with temperature, in agreement with results reported in the literature.

  7. 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.

  8. 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

  9. 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 PAGES

    White, B. D.; Hamlin, J. J.; Huang, K.; ...

    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

  10. 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.

  11. Electronic Excitations in Pyrrole: A Test Case for Determination of Chromophores in the Chromogenic Effects of Neurotoxic Hydrocarbons by Time-Dependent Density Functional Theory and Single-Excitation Configuration Interaction Methods

    NASA Astrophysics Data System (ADS)

    Zhan, Chang-Guo; Dixon, David A.

    2002-11-01

    Time-dependent density functional theory (TD-DFT) and single-excitation configuration interaction (CIS) calculations on the electronic excitations in pyrrole have been performed to examine the reliability of these first-principles electronic structure methods in predicting electronic excitation spectraof pyrrole-containing compounds. Both the TD-DFT and CIS calculations led to satisfactory results when compared to available experimental data, particularly for low-lying excited states. The TD-DFT and CIS calculations provide lower and upper limits of the excitation energies, respectively, for low-lying singlet excited states. These results suggest that these methods can be used for the prediction of the excitation spectra, particularly the excitation energies for low-lying excited states, of chromophores responsible for the chromogenic effects of neurotoxic hydrocarbons, which are believed to be substituted pyrroles and their adducts with proteins. As an example of a practical application, the spectrum of the widely used 2,5-dimethylpyrrole has been calculated. It is shown that the 2,5-dimethylpyrrole molecule does not have an absorption in the region of the visible spectrum (400-700 nm), suggesting that the absorption observed at 530 nm and the color of 2,5-dimethylpyrrole is due to another species, probably a product of possible 2,5-dimethylpyrrole autoxidation. This suggests that the conclusions from previously reported experimental studies of biochemical reactions of neurotoxic γ-diketones need to be reexamined in terms of the relationship of chromogenicity to neurotoxicity.

  12. Electronic Excitations in Pyrrole: A Test Case for Determination of Chromophores in the Chromogenic Effects of Neurotoxic Hydrocarbons by Time-Dependent Density Functional Theory and Single-Excitation Configuration Interaction Methods

    SciTech Connect

    Zhan, Chang-Guo N.; Dixon, David A. )

    2002-11-01

    Time dependent density functional theory (TD-DFT) and single excitation configuration interaction (CIS) calculations on the electronic excitations in pyrrole have been performed to examine the reliability of these first-principles electronic structure methods in predicting electronic excitation spectra of pyrrole-containing compounds. Both the TD-DFT and CIS calculations led to satisfactory results when compared to available experimental data. The TD-DFT and CIS calculations provide lower and upper limits of the excitations energies, respectively. These results suggest that these methods can be used for the prediction of the excitation spectra of chromophores responsible for the chromogenic effects of neurotoxic hydrocarbons which are believed to be substituted pyrroles and their adducts with proteins. As an example of practical application, the spectrum of the widely used 2,5-dimethylpyrrole has been calculated. It is shown that the 2,5-dimethylpyrrole molecule does not have an absorption in the region of the visible spectrum (400-700 nm), suggesting that the absorption observed at 530 nm and the color of 2,5-dimethylpyrrole is due to another species, probably a product of possible 2,5-dimethylpyrrole autoxidation. This suggests that the conclusions from previously reported experimental studies of biochemical reactions of neurotoxic y-diketones need to be re-examined in terms of the relationship of chromogenicity to neurotoxicity.

  13. 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.

  14. 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).

  15. Compact Torsatron configurations

    SciTech Connect

    Carreras, B. A.; Dominguez, N.; Garcia, L.; Lynch, V. E.; Lyon, J. F.; Cary, J. R.; Hanson, J. D.; Navarro, A. P.

    1987-09-01

    Low-aspect-ratio stellarator configurations can be realized by using torsatron winding. Plasmas with aspect ratios in the range of 3.5 to 5 can be confined by these Compact Torsatron configurations. Stable operation at high BETA should be possible in these devices, if a vertical field coil system is adequately designed to avoid breaking of the magnetic surfaces at finite BETA. 17 refs., 21 figs., 1 tab.

  16. The TPX configuration

    SciTech Connect

    Brown, T.G.

    1994-11-01

    The TPX configuration has progressed since the March, 1993 Conceptual Design Review (CDR). Changes have been made to enhance operating performance and improve engineering design margins. Clearances have been added to subsystem envelopes to increase fabrication space and expand assembly tolerances; design modifications have been adopted to meet changes in physics requirements and to enhance maintenance features. Configuration details of magnet leads and services have been added and major subsystem clearance requirements for assembly/disassembly have been revisited.

  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. 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

  19. 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.

  20. Ion pair receptors†

    PubMed Central

    Kim, Sung Kuk

    2010-01-01

    Compared with simple ion receptors, which are able to bind either a cation or an anion, ion pair receptors bearing both a cation and an anion recognition site offer the promise of binding ion pairs or pairs of ions strongly as the result of direct or indirect cooperative interactions between co-bound ions. This critical review focuses on the recent progress in the design of ion pair receptors and summarizes the various binding modes that have been used to accommodate ion pairs (110 references). PMID:20737073

  1. Hydrodynamic pairing of soft particles in a confined flow

    NASA Astrophysics Data System (ADS)

    Aouane, O.; Farutin, A.; Thiébaud, M.; Benyoussef, A.; Wagner, C.; Misbah, C.

    2017-06-01

    The mechanism of hydrodynamics-induced pairing of soft particles, namely closed bilayer membranes (vesicles, a model system for red blood cells) and drops, is studied numerically with a special attention paid to the role of the confinement (the particles are within two rigid walls). This study unveils the complexity of the pairing mechanism due to hydrodynamic interactions. We find both for vesicles and for drops that two particles attract each other and form a stable pair at weak confinement if their initial separation is below a certain value. If the initial separation is beyond that distance, the particles repel each other and adopt a longer stable interdistance. This means that for the same confinement we have (at least) two stable branches. To which branch a pair of particles relaxes with time depends only on the initial configuration. An unstable branch is found between these two stable branches. At a critical confinement the stable branch corresponding to the shortest interdistance merges with the unstable branch in the form of a saddle-node bifurcation. At this critical confinement we have a finite jump from a solution corresponding to the continuation of the unbounded case to a solution which is induced by the presence of walls. The results are summarized in a phase diagram, which proves to be of a complex nature. The fact that both vesicles and drops have the same qualitative phase diagram points to the existence of a universal behavior, highlighting the fact that with regard to pairing the details of mechanical properties of the deformable particles are unimportant. This offers an interesting perspective for simple analytical modeling.

  2. 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.

  3. Restructured Freedom configuration characteristics

    NASA Technical Reports Server (NTRS)

    Troutman, Patrick A.; Heck, Michael L.; Kumar, Renjith R.; Mazanek, Daniel D.

    1991-01-01

    In Jan. 1991, the LaRc SSFO performed an assessment of the configuration characteristics of the proposed pre-integrated Space Station Freedom (SSF) concept. Of particular concern was the relationship of solar array operation and orientation with respect to spacecraft controllability. For the man-tended configuration (MTC), it was determined that torque equilibrium attitude (TEA) seeking Control Moment Gyroscope (CMG) control laws could not always maintain attitude. The control problems occurred when the solar arrays were tracking the sun to produce full power while flying in an arrow or gravity gradient flight mode. The large solar array articulations that sometimes result from having the functions of the alpha and beta joints reversed on MTC induced large product of inertia changes that can invalidate the control system gains during an orbit. Several modified sun tracking techniques were evaluated with respect to producing a controllable configuration requiring no modifications to the CMG control algorithms. Another assessment involved the permanently manned configuration (PMC) which has a third asymmetric PV unit on one side of the transverse boom. Recommendations include constraining alpha rotations for MTC in the arrow and gravity gradient flight modes and perhaps developing new non-TEA seeking control laws. Recommendations for PMC include raising the operational altitude and moving to a symmetric configuration as soon as possible.

  4. 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.}

  5. Multiple forearm robotic elbow configuration

    DOEpatents

    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.

  6. 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.

  7. Software Configuration Management Guidebook

    NASA Technical Reports Server (NTRS)

    1995-01-01

    The growth in cost and importance of software to NASA has caused NASA to address the improvement of software development across the agency. One of the products of this program is a series of guidebooks that define a NASA concept of the assurance processes which are used in software development. The Software Assurance Guidebook, SMAP-GB-A201, issued in September, 1989, provides an overall picture of the concepts and practices of NASA in software assurance. Lower level guidebooks focus on specific activities that fall within the software assurance discipline, and provide more detailed information for the manager and/or practitioner. This is the Software Configuration Management Guidebook which describes software configuration management in a way that is compatible with practices in industry and at NASA Centers. Software configuration management is a key software development process, and is essential for doing software assurance.

  8. Electronically configured battery pack

    SciTech Connect

    Kemper, D.

    1997-03-01

    Battery packs for portable equipment must sometimes accommodate conflicting requirements to meet application needs. An electronically configurable battery pack was developed to support two highly different operating modes, one requiring very low power consumption at a low voltage and the other requiring high power consumption at a higher voltage. The configurable battery pack optimizes the lifetime and performance of the system by making the best use of all available energy thus enabling the system to meet its goals of operation, volume, and lifetime. This paper describes the cell chemistry chosen, the battery pack electronics, and tradeoffs made during the evolution of its design.

  9. 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.

  10. Inclusive Services Innovation Configuration

    ERIC Educational Resources Information Center

    Holdheide, Lynn R.; Reschly, Daniel J.

    2011-01-01

    Teacher preparation to deliver inclusive services to students with disabilities is increasingly important because of changes in law and policy emphasizing student access to, and achievement in, the general education curriculum. This innovation configuration identifies the components of inclusive services that should be incorporated in teacher…

  11. Router Security Configuration Guide

    DTIC Science & Technology

    2007-11-02

    Providing Router Security Guidance............................................................ 9 1.3. Typographic and Diagrammatic Conventions Used in this...and available software. Router Security Configuration Guide UNCLASSIFIED 10 UNCLASSIFIED Version 1.0g 1.3. Typographic and Diagrammatic... typographic conventions are used as part of presenting the examples. § Specific router and host commands are identified in the text using Courier bold

  12. Modular tokamak configuration

    SciTech Connect

    Thomson, S.L.

    1985-01-01

    This report is concerned with the modular tokamak configuration, and presents information on the following topics: modularity; external vacuum boundary; vertical maintenance; combined reactor building/biological shield with totally remote maintenance; independent TF coils; minimum TF coil bore; saddle PF coils; and heat transport system in bore.

  13. Nuclear Shuttle Logistics Configuration

    NASA Technical Reports Server (NTRS)

    1971-01-01

    This 1971 artist's concept shows the Nuclear Shuttle in both its lunar logistics configuraton and geosynchronous station configuration. As envisioned by Marshall Space Flight Center Program Development persornel, the Nuclear Shuttle would deliver payloads to lunar orbits or other destinations then return to Earth orbit for refueling and additional missions.

  14. Saturn IB Vehicle Configurations

    NASA Technical Reports Server (NTRS)

    1968-01-01

    This 1968 chart depicts the various mission configurations for the Saturn IB launch vehicle. Developed by the Marshall Space Flight Center (MSFC) as an interim vehicle in MSFC's 'building block' approach to the Saturn rocket development, the Saturn IB utilized Saturn I technology to further develop and refine the larger boosters and the Apollo spacecraft capabilities required for the marned lunar missions.

  15. Voyager: System Test Configuration

    NASA Image and Video Library

    2017-07-05

    This archival photo shows the system test configuration for Voyager on October 1, 1976. The spacecraft's 10-sided bus is visible behind the catwalk railing in the foreground. The boom that holds several of the spacecraft's science instruments arches above the railing. https://photojournal.jpl.nasa.gov/catalog/PIA21729

  16. 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.

  17. 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

  18. On the occurrence of plateaus in the dependence of critical temperatures on oxygen content in HTSC cuprates Quantitative analysis for Bi 2Sr 2CaCu 2O 8+ x on the basis of indirect-exchange pairing

    NASA Astrophysics Data System (ADS)

    Jansen, L.; Block, R.

    1997-02-01

    Plateaus observed, with several cuprates, in the dependence of critical temperatures on oxygen content are analyzed on the basis of indirect-exchange Cooper-pair formation via oxygen anions (oxygen-mediated superconductivity), with emphasis on recent experimental results by Li et al. (1994) for Bi 2Sr 2CaCu 2O 8+ x. It is shown that these results can be quantitatively explained in the framework of the indirect-exchange formalism. The plateau structure is found to arise as a compensating effect on Tc from hole doping and a change in density of oxygen anions in (or near) the CuO 2 layers. The observed steep decrease of TC in underdoped samples is ascribed to a rapid loss of macroscopic phase coherence with decreasing oxygen content. Extrapolating the analysis to the double-plateau (“chair”) structure of TC( x) in YBa 2Cu 3O 7- x, the origin of the first (60 K) plateau is similar to that in the Bi-compound, whereas the increase to TC ≈ 90 K is due to participation by the basal (chain) plane in superconductivity.

  19. Pair symmetry conversion in driven multiband superconductors

    NASA Astrophysics Data System (ADS)

    Triola, Christopher; Balatsky, Alexander V.

    2017-06-01

    It was recently shown that odd-frequency superconducting pair amplitudes can be induced in conventional superconductors subjected to a spatially nonuniform time-dependent drive. It has also been shown that, in the presence of interband scattering, multiband superconductors will possess bulk odd-frequency superconducting pair amplitudes. In this work we build on these previous results to demonstrate that by subjecting a multiband superconductor with interband scattering to a time-dependent drive, even-frequency pair amplitudes can be converted to odd-frequency pair amplitudes and vice versa. We will discuss the physical conditions under which these pair symmetry conversions can be achieved and possible experimental signatures of their presence.

  20. Pairing versus quarteting coherence length

    NASA Astrophysics Data System (ADS)

    Delion, D. S.; Baran, V. V.

    2015-02-01

    We systematically analyze the coherence length in even-even nuclei. The pairing coherence length in the spin-singlet channel for the effective density-dependent delta (DDD) and Gaussian interaction is estimated. We consider in our calculations bound states as well as narrow resonances. It turns out that the pairing gaps given by the DDD interaction are similar to those of the Gaussian potential if one renormalizes the radial width to the nuclear radius. The correlations induced by the pairing interaction have, in all considered cases, a long-range character inside the nucleus and a decrease towards the surface. The mean coherence length is larger than the geometrical radius for light nuclei and approaches this value for heavy nuclei. The effect of the temperature and states in the continuum is investigated. Strong shell effects are put in evidence, especially for protons. We generalize this concept to quartets by considering similar relations, but between proton and neutron pairs. The quartet coherence length has a similar shape, but with larger values on the nuclear surface. We provide evidence of the important role of proton-neutron correlations by estimating the so-called alpha coherence length, which takes into account the overlap with the proton-neutron part of the α -particle wave function. It turns out that it does not depend on the nuclear size and has a value comparable to the free α -particle radius. We have shown that pairing correlations are mainly concentrated inside the nucleus, while quarteting correlations are connected to the nuclear surface.

  1. AT Base Pair Anions vs. (9-methyl-A)(1-methyl-T) Base Pair Anions

    SciTech Connect

    Radisic, Dunja; Bowen, Kit H.; Dabkowska, Iwona; Storoniak, Piotr; Rak, Janusz; Gutowski, Maciej S.

    2005-05-04

    The anionic base pairs of adenine and thymine, (AT)-, and 9-methyladenine and 1-methylthymine, (MAMT)-, have been investigated both theoretically and experimentally in a complementary, synergistic study. Calculations on (AT)- found that it had undergone a barrier-free proton transfer (BFPT) similar to that seen in other dimer anion systems and that its structural configuration that was neither Watson-Crick (WC) nor Hoogsteen (HS). The vertical detachment energy (VDE) of (AT)- was determined by anion photoelectron spectroscopy and found to be in agreement with the VDE value predicted by theory for the BFPT mechanism. An AT pair in DNA is structurally immobilized into the WC configuration, in part, by being bonded to the sugars of the double helix. This circumstance was mimicked by methylating the sites on both A and T where these sugars would have been tied, viz., 9-methyladenine and 1-methylthymine. Calculations found no BFPT in (MAMT)- and a resulting (MAMT)- configuration that wa s either HS or WC, with the configurations differing in stability by ca. 2 kcal/mol. The photoelectron spectrum of (MAMT)- occurred at a completely different electron binding energy than had (AT)-. Moreover, the VDE value of (MAMT)- was in agreement with that predicted by theory. The configuration of (MAMT)- and its lack of electron-induced proton transfer are inter-related. While there may be other pathways for electron-induced damage, BFPT in the WC/HS configurations of (AT)- is not feasible.

  2. Cooper pairs and bipolarons

    NASA Astrophysics Data System (ADS)

    Lakhno, Victor

    2016-11-01

    It is shown that Cooper pairs are a solution of the bipolaron problem for model Fröhlich Hamiltonian. The total energy of a pair for the initial Fröhlich Hamiltonian is found. Differences between the solutions for the model and initial two-particle problems are discussed.

  3. Triplet pairing in neutron matter

    NASA Astrophysics Data System (ADS)

    Khodel, V. V.; Khodel, V. A.; Clark, J. W.

    2001-01-01

    The separation method developed earlier by us [Nucl. Phys. A 598 390 (1996)] to calculate and analyze solutions of the BCS gap equation for 1S 0 pairing is extended and applied to 3P 2- 3F 2 pairing in pure neutron matter. The pairing matrix elements are written as a separable part plus a remainder that vanishes when either momentum variable is on the Fermi surface. This decomposition effects a separation of (i) the problem of determining the dependence of the gap components in a spin-angle representation on the magnitude of the momentum (described by a set of functions independent of magnetic quantum number) from (ii) the problem of determining the dependence of the gap on angle or magnetic projection. The former problem is solved through a set of nonsingular, quasilinear integral equations, providing inputs for solution of the latter problem through a coupled system of algebraic equations for a set of numerical coefficients. An incisive criterion is given for finding the upper critical density for closure of the triplet gap. The separation method and its development for triplet pairing exploit the existence of a small parameter, given by a gap-amplitude measure divided by the Fermi energy. The revised BCS equations admit analysis revealing universal properties of the full set of solutions for 3P 2 pairing in the absence of tensor coupling, referring especially to the energy degeneracy and energetic order of these solutions. The angle-average approximation introduced by Baldo et al. is illuminated in terms of the separation-transformed BCS problem and the small parameter expansion. Numerical calculations of 3P 2 pairing parameters and gap functions, with and without coupling to the 3F 2 state, are carried out for pairing matrix elements supplied by (vacuum) two-neutron interactions that fit nucleon-nucleon scattering data. It is emphasized that ab initio evaluation of the in-medium particle-particle interaction and associated single-particle energies will be

  4. Cooper Pairs in Insulators?!

    ScienceCinema

    James Valles

    2016-07-12

    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. 

  5. Dynamic Airspace Configuration

    NASA Technical Reports Server (NTRS)

    Bloem, Michael J.

    2014-01-01

    In air traffic management systems, airspace is partitioned into regions in part to distribute the tasks associated with managing air traffic among different systems and people. These regions, as well as the systems and people allocated to each, are changed dynamically so that air traffic can be safely and efficiently managed. It is expected that new air traffic control systems will enable greater flexibility in how airspace is partitioned and how resources are allocated to airspace regions. In this talk, I will begin by providing an overview of some previous work and open questions in Dynamic Airspace Configuration research, which is concerned with how to partition airspace and assign resources to regions of airspace. For example, I will introduce airspace partitioning algorithms based on clustering, integer programming optimization, and computational geometry. I will conclude by discussing the development of a tablet-based tool that is intended to help air traffic controller supervisors configure airspace and controllers in current operations.

  6. Modular small hydro configuration

    NASA Astrophysics Data System (ADS)

    1981-09-01

    Smaller sites (those under 750 kilowatts) which previously were not attractive to develop using equipment intended for application at larger scale sites, were the focal point in the conception of a system which utilizes standard industrial components which are generally available within short procurement times. Such components were integrated into a development scheme for sites having 20 feet to 150 feet of head. The modular small hydro configuration maximizes the use of available components and minimizes modification of existing civil works. A key aspect of the development concept is the use of a vertical turbine multistage pump, used in the reverse mode as a hydraulic turbine. The configuration allows for automated operation and control of the hydroelectric facilities with sufficient flexibility for inclusion of potential hydroelectric sites into dispersed storage and generation (DSG) utility grid systems.

  7. Versatile composite amplifier configuration

    NASA Astrophysics Data System (ADS)

    Gift, Stephan J. G.; Maundy, Brent

    2015-06-01

    This paper describes a versatile composite amplifier in which a current feedback amplifier (CFA) drives an operational amplifier (OPA). In the conventional OPA-CFA composite amplifier, an OPA drives a CFA resulting in a composite structure that combines the DC input stability of the OPA and the high speed capability of the CFA. The proposed composite configuration combines different features of the CFA and OPA, specifically the constant bandwidth property of the CFA and the high power and high current output capacity of the OPA. The new circuit is easily implemented in the standard inverting and non-inverting configurations using commercially available devices, and the accuracy and constant bandwidth features were experimentally verified. Local feedback around the associated CFA ensures that the proposed composite amplifier possesses a higher level of bandwidth constancy than a single CFA.

  8. Williams configures the LMM

    NASA Image and Video Library

    2016-04-18

    ISS047e066551 (04/18/2016) --- NASA astronaut Jeff Williams configures the station’s Light Microscopy Module (LMM), a modified commercial, highly flexible, state-of-the-art light imaging microscope facility that provides researchers with powerful diagnostic hardware and software. The LMM enables novel research of microscopic phenomena in microgravity, with the capability of remotely acquiring and downloading digital images and videos across many levels of magnification.

  9. Flexible heliac configuration

    SciTech Connect

    Harris, J.H.; Cantrell, J.L.; Hender, T.C.; Carreras, B.A.; Morris, R.N.

    1985-04-01

    The addition of an l = 1 helical winding to the heliac central conductor adds a significant degree of flexibility to the configuration by making it possible to control the rotational transform and shear. Such control is essential for an experiment because the presence of low-order resonances in the rotational transform profile can cause breakup of the equilibrium magnetic surfaces. The use of the additional winding also permits reduction of the total central conductor current and can deepen the magnetic well.

  10. Aquarius Main Structure Configuration

    NASA Technical Reports Server (NTRS)

    Eremenko, Alexander

    2012-01-01

    The Aquarius/SAC-D Observatory is a joint US-Argentine mission to map the salinity at the ocean surface. This information is critical to improving our understanding of two major components of Earth's climate system - the water cycle and ocean circulation. By measuring ocean salinity from space, the Aquarius/SAC-D Mission will provide new insights into how the massive natural exchange of freshwater between the ocean, atmosphere and sea ice influences ocean circulation, weather and climate. Aquarius is the primary instrument on the SAC-D spacecraft. It consists of a Passive Microwave Radiometer to detect the surface emission that is used to obtain salinity and an Active Scatterometer to measure the ocean waves that affect the precision of the salinity measurement. The Aquarius Primary Structure houses instrument electronics, feed assemblies, and supports a deployable boom with a 2.5 m Reflector, and provides the structural interface to the SAC-D Spacecraft. The key challenge for the Aquarius main structure configuration is to satisfy the needs of component accommodations, ensuring that the instrument can meet all operational, pointing, environmental, and launch vehicle requirements. This paper describes the evolution of the Aquarius main structure configuration, the challenges of balancing the conflicting requirements, and the major configuration driving decisions and compromises.

  11. The ALICE Configuration Tool

    NASA Astrophysics Data System (ADS)

    Boccioli, M.; Carena, F.; Chapeland, S.; Chibante Barroso, V.; Lechman, M.; Jusko, A.; Pinazza, O.; ALICE Collaboration

    2011-12-01

    ALICE (A Large Ion Collider Experiment) is the heavy-ion detector designed to study the physics of strongly interacting matter and the quark-gluon plasma at the CERN Large Hadron Collider (LHC). It includes 18 different sub-detectors and 5 online systems, each one made of many different components and developed by different teams inside the collaboration. The operation of a large experiment over several years to collect billions of events acquired in well defined conditions requires predictability and repeatability of the experiment configuration. The logistics of the operation is also a major issue and it is mandatory to reduce the size of the shift crew needed to operate the experiment. Appropriate software tools are therefore needed to automate daily operations. This ensures minimizing human errors and maximizing the data taking time. The ALICE Configuration Tool (ACT) is ALICE first step to achieve a high level of automation, implementing automatic configuration and calibration of the sub-detectors and online systems. This presentation describes the goals and architecture of the ACT, the web-based Human Interface and the commissioning performed before the start of the collisions. It also reports on the first experiences with real use in daily operations, and finally it presents the road-map for future developments.

  12. Aquarius main structure configuration

    NASA Astrophysics Data System (ADS)

    Eremenko, A.

    The Aquarius/SAC-D Observatory is a joint US-Argentine mission to map the salinity at the ocean surface. This information is critical to improving our understanding of two major components of Earth's climate system - the water cycle and ocean circulation. By measuring ocean salinity from space, the Aquarius/SAC-D Mission will provide new insights into how the massive natural exchange of freshwater between the ocean, atmosphere and sea ice influences ocean circulation, weather and climate. Aquarius is the primary instrument on the SAC-D spacecraft. It consists of a Passive Microwave Radiometer to detect the surface emission that is used to obtain salinity and an Active Scatterometer to measure the ocean waves that affect the precision of the salinity measurement. The Aquarius Primary Structure houses instrument electronics, feed assemblies, and supports a deployable boom with a 2.5 m Reflector, and provides the structural interface to the SAC-D Spacecraft. The key challenge for the Aquarius main structure configuration is to satisfy the needs of component accommodations, ensuring that the instrument can meet all operational, pointing, environmental, and launch vehicle requirements. This paper describes the evolution of the Aquarius main structure configuration, the challenges of balancing the conflicting requirements, and the major configuration driving decisions and compromises.

  13. 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.

  14. Seniority zero pair coupled cluster doubles theory.

    PubMed

    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.

  15. Paired-pulse transcranial magnetic stimulation reveals probability-dependent changes in functional connectivity between right inferior frontal cortex and primary motor cortex during go/no-go performance

    PubMed Central

    van Campen, A. Dilene; Neubert, Franz-Xaver; van den Wildenberg, Wery P. M.; Ridderinkhof, K. Richard; Mars, Rogier B.

    2013-01-01

    The functional role of the right inferior frontal cortex (rIFC) in mediating human behavior is the subject of ongoing debate. Activation of the rIFC has been associated with both response inhibition and with signaling action adaptation demands resulting from unpredicted events. The goal of this study is to investigate the role of rIFC by combining a go/no-go paradigm with paired-pulse transcranial magnetic stimulation (ppTMS) over rIFC and the primary motor cortex (M1) to probe the functional connectivity between these brain areas. Participants performed a go/no-go task with 20% or 80% of the trials requiring response inhibition (no-go trials) in a classic and a reversed version of the task, respectively. Responses were slower to infrequent compared to frequent go trials, while commission errors were more prevalent to infrequent compared to frequent no-go trials. We hypothesized that if rIFC is involved primarily in response inhibition, then rIFC should exert an inhibitory influence over M1 on no-go (inhibition) trials regardless of no-go probability. If, by contrast, rIFC has a role on unexpected trials other than just response inhibition then rIFC should influence M1 on infrequent trials regardless of response demands. We observed that rIFC suppressed M1 excitability during frequent no-go trials, but not during infrequent no-go trials, suggesting that the role of rIFC in response inhibition is context dependent rather than generic. Importantly, rIFC was found to facilitate M1 excitability on all low frequent trials, irrespective of whether the infrequent event involved response inhibition, a finding more in line with a predictive coding framework of cognitive control. PMID:24282398

  16. A 1.5 ns OFF/ON switching-time voltage-mode LVDS driver/receiver pair for asynchronous AER bit-serial chip grid links with up to 40 times event-rate dependent power savings.

    PubMed

    Zamarreno-Ramos, Carlos; Kulkarni, Raghavendra; Silva-Martinez, Jose; Serrano-Gotarredona, Teresa; Linares-Barranco, Bernabe

    2013-10-01

    This paper presents a low power fast ON/OFF switchable voltage mode implementation of a driver/receiver pair intended to be used in high speed bit-serial Low Voltage Differential Signaling (LVDS) Address Event Representation (AER) chip grids, where short (like 32-bit) sparse data packages are transmitted. Voltage-Mode drivers require intrinsically half the power of their Current-Mode counterparts and do not require Common-Mode Voltage Control. However, for fast ON/OFF switching a special high-speed voltage regulator is required which needs to be kept ON during data pauses, and hence its power consumption must be minimized, resulting in tight design constraints. A proof-of-concept chip test prototype has been designed and fabricated in low-cost standard 0.35 μ m CMOS. At ± 500 mV voltage swing with 500 Mbps serial bit rate and 32 bit events, current consumption scales from 15.9 mA (7.7 mA for the driver and 8.2 mA for the receiver) at 10 Mevent/s rate to 406 μ A ( 343 μ A for the driver and 62.5 μA for the receiver) for an event rate below 10 Kevent/s, therefore achieving a rate dependent power saving of up to 40 times, while keeping switching times at 1.5 ns. Maximum achievable event rate was 13.7 Meps at 638 Mbps serial bit rate. Additionally, differential voltage swing is tunable, thus allowing further power reductions.

  17. Controlled finite momentum pairing and spatially varying order parameter in proximitized HgTe quantum wells

    NASA Astrophysics Data System (ADS)

    Hart, Sean; Ren, Hechen; Kosowsky, Michael; Ben-Shach, Gilad; Leubner, Philipp; Brüne, Christoph; Buhmann, Hartmut; Molenkamp, Laurens W.; Halperin, Bertrand I.; Yacoby, Amir

    2017-01-01

    Conventional s-wave superconductivity arises from singlet pairing of electrons with opposite Fermi momenta, forming Cooper pairs with zero net momentum. Recent studies have focused on coupling s-wave superconductors to systems with an unusual configuration of electronic spin and momentum at the Fermi surface, where 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 HgTe quantum wells coupled to aluminium or niobium superconductors and subject to a magnetic field in the plane of the quantum well. We find that this magnetic field tunes the momentum of Cooper pairs in the quantum well, directly reflecting the response of the spin-dependent Fermi surfaces. In the high electron density regime, the induced superconductivity evolves with electron density in agreement with our model based on the Hamiltonian of Bernevig, Hughes and Zhang. This agreement provides a quantitative value for g ˜/vF, where g ˜ is the effective g-factor and vF is the Fermi velocity. Our new understanding of the interplay between spin physics and superconductivity introduces a way to spatially engineer the order parameter from singlet to triplet pairing, and in general allows investigation of electronic spin texture at the Fermi surface of materials.

  18. 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.

  19. Absorption of ultra-intense intense laser pulse in self-generated pair plasma

    NASA Astrophysics Data System (ADS)

    Grismayer, Thomas; Vranic, Marija; Fonseca, Ricardo; Silva, Luis

    2014-10-01

    Plasma physics in extreme fields requires taking into account Quantum Electrodynamics effects such as non-linear Compton scattering and Breit-Wheeler pair production. Such effects intervene in laser-plasma interactions at ultra high intensities (I >1023 W/cm2). The self-consistent modeling of these scenarios is challenging since some localized regions of ultra-intense field will produce a vast number of pairs that may cause memory overflow during the simulation. To overcome this issue, we have developed a merging algorithm that allows merging a large number of particles into fewer particles with higher particle weights while conserving local particle distributions. This algorithm is crucial to investigate the laser absorption in self-generated pair plasmas. During the interaction, the laser energy is converted into pairs and photons and the absorption become significant when the plasma density reaches the critical density. We present the results of 3D PIC-QED simulations (Osiris 2.0) showing the respective fraction of laser energy transferred into pairs and photons. The dependence of the laser absorption on the laser parameters for various configurations is also discussed.

  20. Configurational diffusion of coal macromolecules

    SciTech Connect

    Guin, J.A.; Curtis, C.W.; Tarrer, A.R.; Kim, S.; Hwang, D.; Chen, C.C.; Chiou, Z.

    1991-01-01

    The objective of our research was to obtain fundamental information regarding the functional dependence of the diffusion coefficient of coal molecules on the ratio of molecule to pore diameter. That is, the objective of our study was to examine the effect of molecule size and configuration on hindered diffusion of coal macromolecules through as porous medium. To best accomplish this task, we circumvented the complexities of an actual porous catalyst by using a well defined porous matrix with uniform capillaric pores, i.e., a track-etched membrane. In this way, useful information was obtained regarding the relationship of molecular size and configuration on the diffusion rate of coal derived macromolecules through a pore structure with known geometry. Similar studies were performed using a pellet formed of porous alumina, to provide a link between the idealized membranes and the actual complex pore structure of real catalyst extrudates. The fundamental information from our study will be useful toward the tailoring of catalysts to minimize diffusional influences and thereby increase coal conversion and selectivity for desirable products. (VC)

  1. Going beyond "no-pair relativistic quantum chemistry".

    PubMed

    Liu, Wenjian; Lindgren, Ingvar

    2013-07-07

    The current field of relativistic quantum chemistry (RQC) has been built upon the no-pair and no-retardation approximations. While retardation effects must be treated in a time-dependent manner through quantum electrodynamics (QED) and are hence outside RQC, the no-pair approximation (NPA) has to be removed from RQC for it has some fundamental defects. Both configuration space and Fock space formulations have been proposed in the literature to do this. However, the former is simply wrong, whereas the latter is still incomplete. To resolve the old problems pertinent to the NPA itself and new problems beyond the NPA, we propose here an effective many-body (EMB) QED approach that is in full accordance with standard methodologies of electronic structure. As a first application, the full second order energy E2 of a closed-shell many-electron system subject to the instantaneous Coulomb-Breit interaction is derived, both algebraically and diagrammatically. It is shown that the same E2 can be obtained by means of 3 Goldstone-like diagrams through the standard many-body perturbation theory or 28 Feynman diagrams through the S-matrix technique. The NPA arises naturally by retaining only the terms involving the positive energy states. The potential dependence of the NPA can be removed by adding in the QED one-body counter terms involving the negative energy states, thereby leading to a "potential-independent no-pair approximation" (PI-NPA). The NPA, PI-NPA, EMB-QED, and full QED then span a continuous spectrum of relativistic molecular quantum mechanics.

  2. Going beyond ``no-pair relativistic quantum chemistry''

    NASA Astrophysics Data System (ADS)

    Liu, Wenjian; Lindgren, Ingvar

    2013-07-01

    The current field of relativistic quantum chemistry (RQC) has been built upon the no-pair and no-retardation approximations. While retardation effects must be treated in a time-dependent manner through quantum electrodynamics (QED) and are hence outside RQC, the no-pair approximation (NPA) has to be removed from RQC for it has some fundamental defects. Both configuration space and Fock space formulations have been proposed in the literature to do this. However, the former is simply wrong, whereas the latter is still incomplete. To resolve the old problems pertinent to the NPA itself and new problems beyond the NPA, we propose here an effective many-body (EMB) QED approach that is in full accordance with standard methodologies of electronic structure. As a first application, the full second order energy E2 of a closed-shell many-electron system subject to the instantaneous Coulomb-Breit interaction is derived, both algebraically and diagrammatically. It is shown that the same E2 can be obtained by means of 3 Goldstone-like diagrams through the standard many-body perturbation theory or 28 Feynman diagrams through the S-matrix technique. The NPA arises naturally by retaining only the terms involving the positive energy states. The potential dependence of the NPA can be removed by adding in the QED one-body counter terms involving the negative energy states, thereby leading to a "potential-independent no-pair approximation" (PI-NPA). The NPA, PI-NPA, EMB-QED, and full QED then span a continuous spectrum of relativistic molecular quantum mechanics.

  3. Central configurations with a quasihomogeneous potential function

    NASA Astrophysics Data System (ADS)

    Jones, Robert T.

    2008-05-01

    For the classical N-body problem, if the masses are paced at rest in the configuration that is central, then the masses will tend to the origin and result in a simultaneous collision [A. Winter, The Analytical Foundations of Celestial Mechanics, 1st ed. (Princeton University Press, Princeton, 1941)]. However, if the potential is quasihomogeneous in nature, that is, the potential is of the form U =V+W, where W =∑i ≠jamimjrij-α and V =∑i ≠jbmimjrij-β, then we will dramatically get different results. This paper determines the orbits that will result when the potential function is quasihomogeneous. It also shows when there existences a relative equilibrium solution for the regular N-gon configuration. This is one-half of Perko's theorem for a homogeneous potential. Finally, we show the existence of a central configuration which is not central for either W or V. This configuration is the placement of two mutual equal pairs of masses placed at the vertices of a square. This shows that the reverse implication of Perko's theorem for the regular N-gon does not hold for quasihomogeneous potentials.

  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. 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

  6. Paired Straight Hearth Furnace

    SciTech Connect

    2009-04-01

    This factsheet describes a research project whose goals are to design, develop, and evaluate the scalability and commercial feasibility of the PSH Paired Straight Hearth Furnace alternative ironmaking process.

  7. Stereo Pair, Pasadena, California

    NASA Image and Video Library

    2000-03-10

    This stereoscopic image pair is a perspective view that shows the western part of the city of Pasadena, California, looking north toward the San Gabriel Mountains. Portions of the cities of Altadena and La Canada Flintridge are also shown.

  8. Stereo Pair, Honolulu, Oahu

    NASA Image and Video Library

    2000-03-10

    Honolulu, on the island of Oahu, is a large and growing urban area. This stereoscopic image pair, combining a Landsat image with topography measured by NASA Shuttle Radar Topography Mission SRTM, shows how topography controls the urban pattern.

  9. GSC configuration management plan

    NASA Technical Reports Server (NTRS)

    Withers, B. Edward

    1990-01-01

    The tools and methods used for the configuration management of the artifacts (including software and documentation) associated with the Guidance and Control Software (GCS) project are described. The GCS project is part of a software error studies research program. Three implementations of GCS are being produced in order to study the fundamental characteristics of the software failure process. The Code Management System (CMS) is used to track and retrieve versions of the documentation and software. Application of the CMS for this project is described and the numbering scheme is delineated for the versions of the project artifacts.

  10. Amplification of Cooper pair splitting current in a graphene-based Cooper pair beam splitter geometry

    NASA Astrophysics Data System (ADS)

    Islam, SK Firoz; Saha, Arijit

    2017-09-01

    Motivated by the recent experiments [Scientific Reports 6, 23051 (2016), 10.1038/srep23051; Phys. Rev. Lett. 114, 096602 (2015), 10.1103/PhysRevLett.114.096602], we theoretically investigate Cooper pair splitting current in a graphene-based Cooper pair beam splitter geometry. By considering the graphene-based superconductor as an entangler device, instead of normal [two-dimensional (2D)] BCS superconductor, we show that the Cooper pair splitting current mediated by the crossed Andreev process is amplified compared to its normal superconductor counterpart. This amplification is attributed to the strong suppression of the local normal Andreev reflection process (arising from the Cooper pair splitting) from the graphene-based superconductor to lead via the same quantum dot, in comparison to the usual 2D superconductor. Due to the vanishing density of states at the Dirac point of undoped graphene, a doped graphene-based superconductor is considered here and it is observed that Cooper pair splitting current is very insensitive to the doping level in comparison to the usual 2D superconductor. The transport process of nonlocal spin-entangled electrons also depends on the type of pairing, i.e., whether the electron-hole pairing is onsite, intersublattice or the combination of both. The intersublattice pairing of graphene causes the maximum nonlocal Cooper pair splitting current, whereas the presence of both pairings reduces the Cooper pair splitting current.

  11. Distance distribution in configuration-model networks

    NASA Astrophysics Data System (ADS)

    Nitzan, Mor; Katzav, Eytan; Kühn, Reimer; Biham, Ofer

    2016-06-01

    We present analytical results for the distribution of shortest path lengths between random pairs of nodes in configuration model networks. The results, which are based on recursion equations, are shown to be in good agreement with numerical simulations for networks with degenerate, binomial, and power-law degree distributions. The mean, mode, and variance of the distribution of shortest path lengths are also evaluated. These results provide expressions for central measures and dispersion measures of the distribution of shortest path lengths in terms of moments of the degree distribution, illuminating the connection between the two distributions.

  12. Cooper Pair Insulators

    NASA Astrophysics Data System (ADS)

    Valles, James

    One of the recent advances in the field of the Superconductor to Insulator Transition (SIT) has been the discovery and characterization of the Cooper Pair Insulator phase. This bosonic insulator, which consists of localized Cooper pairs, exhibits activated transport and a giant magneto-resistance peak. These features differ markedly from the weakly localized transport that emerges as pairs break at a ``fermionic'' SIT. I will describe how our experiments on films nano-patterned with a nearly triangular array of holes have enabled us to 1) distinguish bosonic insulators from fermionic insulators, 2) show that Cooper pairs, rather than quasi-particles dominate the transport in the Cooper Pair insulator phase, 3) demonstrate that very weak, sub nano-meter thickness inhomogeneities control whether a bosonic or fermionic insulator forms at an SIT and 4) reveal that Cooper pairs disintegrate rather than becoming more tightly bound deep in the localized phase. We have also developed a method, using a magnetic field, to tune flux disorder reversibly in these films. I will present our latest results on the influence of magnetic flux disorder and random gauge fields on phenomena near bosonic SITs. This work was performed in collaboration with M. D. Stewart, Jr., Hung Q. Nguyen, Shawna M. Hollen, Jimmy Joy, Xue Zhang, Gustavo Fernandez, Jeffrey Shainline and Jimmy Xu. It was supported by NSF Grants DMR 1307290 and DMR-0907357.

  13. BCS theory with the external pair potential

    NASA Astrophysics Data System (ADS)

    Grigorishin, Konstantin V.

    2017-09-01

    We consider a hypothetical substance, where interaction between (within) structural elements of condensed matter (molecules, nanoparticles, clusters, layers, wires etc.) depends on state of Cooper pairs: an additional work must be made against this interaction to break a pair. Such a system can be described by BCS Hamiltonian with the external pair potential term. In this model the potential essentially renormalizes the order parameter: if the pairing lowers energy of the structure the energy gap is slightly enlarged at zero temperature and asymptotically tends to zero as temperature rises. Thus the critical temperature of such a superconductor is equal to infinity formally. For this case the effective Ginzburg-Landau theory is formulated, where the coherence length decreases as temperature rises, the GL parameter and the second critical field are increasing functions of temperature unlike the standard theory. If the pairing enlarges energy of the structure then suppression of superconductivity and the first order phase transition occur.

  14. Charge states of donor-hydrogen pairs in Si: A fragile balance

    SciTech Connect

    Estreicher, S.K. . Dept. of Physics); Seager, C.H.; Anderson, R.A. )

    1991-01-01

    The debonding rates of H-passivated P and As in silicon have been observed to be very sensitive to the concentration of majority and minority charge carriers. A theoretical study of the stable and metastable configurations of the {l brace}P,H{r brace} and {l brace}As,H{r brace} pairs in the 0 and +1 charge states has been carried out at the near-ab-initio Hartree-Fock level. These calculations show that the lowest-energy configuration in the 0 charge state is the highest-energy configuration in the +1 charge state and vice-versa. This bistability of donor-hydrogen pairs implies that H cannot remain in place upon change of charge state, whether 0 {r arrow} +1 or +1 {r arrow} 0. Quantitative differences between the P and the As cases are qualitatively consistent with the observed differences in the temperature dependence of the debonding rates of {l brace}P,H{r brace} and {l brace}As,H{r brace}. 14 refs., 1 fig.

  15. N-H Stretching Excitations in Adenosine-Thymidine Base Pairs in Solution: Base Pair Geometries, Infrared Line Shapes and Ultrafast Vibrational Dynamics

    PubMed Central

    Greve, Christian; Preketes, Nicholas K.; Fidder, Henk; Costard, Rene; Koeppe, Benjamin; Heisler, Ismael A.; Mukamel, Shaul; Temps, Friedrich; Nibbering, Erik T. J.; Elsaesser, Thomas

    2013-01-01

    We explore the N-H stretching vibrations of adenosine-thymidine base pairs in chloroform solution with linear and nonlinear infrared spectroscopy. Based on estimates from NMR measurements and ab initio calculations, we conclude that adenosine and thymidine form hydrogen bonded base pairs in Watson-Crick, reverse Watson-Crick, Hoogsteen and reverse Hoogsteen configurations with similar probability. Steady-state concentration- and temperature dependent linear FT-IR studies, including H/D exchange experiments, reveal that these hydrogen-bonded base pairs have complex N-H/N-D stretching spectra with a multitude of spectral components. Nonlinear 2D-IR spectroscopic results, together with IR-pump-IR-probe measurements, as also corroborated by ab initio calculations, reveal that the number of N-H stretching transitions is larger than the total number of N-H stretching modes. This is explained by couplings to other modes, such as an underdamped low-frequency hydrogen-bond mode, and a Fermi resonance with NH2 bending overtone levels of the adenosine amino-group. Our results demonstrate that modeling based on local N-H stretching vibrations only is not sufficient and call for further refinement of the description of the N-H stretching manifolds of nucleic acid base pairs of adenosine and thymidine, incorporating a multitude of couplings with fingerprint and low-frequency modes. PMID:23234439

  16. Ames Optimized TCA Configuration

    NASA Technical Reports Server (NTRS)

    Cliff, Susan E.; Reuther, James J.; Hicks, Raymond M.

    1999-01-01

    Configuration design at Ames was carried out with the SYN87-SB (single block) Euler code using a 193 x 49 x 65 C-H grid. The Euler solver is coupled to the constrained (NPSOL) and the unconstrained (QNMDIF) optimization packages. Since the single block grid is able to model only wing-body configurations, the nacelle/diverter effects were included in the optimization process by SYN87's option to superimpose the nacelle/diverter interference pressures on the wing. These interference pressures were calculated using the AIRPLANE code. AIRPLANE is an Euler solver that uses a unstructured tetrahedral mesh and is capable of computations about arbitrary complete configurations. In addition, the buoyancy effects of the nacelle/diverters were also included in the design process by imposing the pressure field obtained during the design process onto the triangulated surfaces of the nacelle/diverter mesh generated by AIRPLANE. The interference pressures and nacelle buoyancy effects are added to the final forces after each flow field calculation. Full details of the (recently enhanced) ghost nacelle capability are given in a related talk. The pseudo nacelle corrections were greatly improved during this design cycle. During the Ref H and Cycle 1 design activities, the nacelles were only translated and pitched. In the cycle 2 design effort the nacelles can translate vertically, and pitch to accommodate the changes in the lower surface geometry. The diverter heights (between their leading and trailing edges) were modified during design as the shape of the lower wing changed, with the drag of the diverter changing accordingly. Both adjoint and finite difference gradients were used during optimization. The adjoint-based gradients were found to give good direction in the design space for configurations near the starting point, but as the design approached a minimum, the finite difference gradients were found to be more accurate. Use of finite difference gradients was limited by the

  17. Ames Optimized TCA Configuration

    NASA Technical Reports Server (NTRS)

    Cliff, Susan E.; Reuther, James J.; Hicks, Raymond M.

    1999-01-01

    Configuration design at Ames was carried out with the SYN87-SB (single block) Euler code using a 193 x 49 x 65 C-H grid. The Euler solver is coupled to the constrained (NPSOL) and the unconstrained (QNMDIF) optimization packages. Since the single block grid is able to model only wing-body configurations, the nacelle/diverter effects were included in the optimization process by SYN87's option to superimpose the nacelle/diverter interference pressures on the wing. These interference pressures were calculated using the AIRPLANE code. AIRPLANE is an Euler solver that uses a unstructured tetrahedral mesh and is capable of computations about arbitrary complete configurations. In addition, the buoyancy effects of the nacelle/diverters were also included in the design process by imposing the pressure field obtained during the design process onto the triangulated surfaces of the nacelle/diverter mesh generated by AIRPLANE. The interference pressures and nacelle buoyancy effects are added to the final forces after each flow field calculation. Full details of the (recently enhanced) ghost nacelle capability are given in a related talk. The pseudo nacelle corrections were greatly improved during this design cycle. During the Ref H and Cycle 1 design activities, the nacelles were only translated and pitched. In the cycle 2 design effort the nacelles can translate vertically, and pitch to accommodate the changes in the lower surface geometry. The diverter heights (between their leading and trailing edges) were modified during design as the shape of the lower wing changed, with the drag of the diverter changing accordingly. Both adjoint and finite difference gradients were used during optimization. The adjoint-based gradients were found to give good direction in the design space for configurations near the starting point, but as the design approached a minimum, the finite difference gradients were found to be more accurate. Use of finite difference gradients was limited by the

  18. SIM Configuration Evolution

    NASA Technical Reports Server (NTRS)

    Aaron, Kim M.

    2000-01-01

    The Space Interferometry Mission (SIM) is a space-based 10 m baseline Michelson interferometer. Planned for launch in 2005 aboard a Delta III launch vehicle, or equivalent, its primary objective is to measure the positions of stars and other celestial objects with an unprecedented accuracy of 4 micro arc seconds. With such an instrument, tremendous advancement can be expected in our understanding of stellar and galactic dynamics. Using triangulation from opposite sides of the orbit around the sun (i.e. by using parallax) one can measure the distance to any observable object in our galaxy. By directly measuring the orbital wobble of nearby stars, the mass and orbit of planets can be determined over a wide range of parameters. The distribution of velocity within nearby galaxies will be measurable. Observations of these and other objects will improve the calibration of distance estimators by more than an order of magnitude. This will permit a much better determination of the Hubble Constant as well as improving our overall understanding of the evolution of the universe. SIM has undergone several transformations, especially over the past year and a half since the start of Phase A. During this phase of a project, it is desirable to perform system-level trade studies, so the substantial evolution of the design that has occurred is quite appropriate. Part of the trade-off process has addressed two major underlying architectures: SIM Classic; and Son of SIM. The difference between these two architectures is related to the overall arrangement of the optical elements and the associated metrology system. Several different configurations have been developed for each architecture. Each configuration is the result of design choices that are influenced by many competing considerations. Some of the more important aspects will be discussed. The Space Interferometry Mission has some extremely challenging goals: millikelvin thermal stability, nanometer stabilization of optics

  19. Spin dynamics of polarons and polaron pairs in a random hyperfine field

    NASA Astrophysics Data System (ADS)

    Roundy, Robert C.

    Spin-dependent recombination of polaron pairs and spin relaxation of a single polaron are the most fundamental processes are responsible for the performance of organic spintronics-based devices such as light-emitting diodes and organic spin valves. In organic materials, with no spin-orbit coupling, both processes are due to random hyperfine fields created by protons neighboring the polaron sites. The essence of spin-dependent recombination is that in order to recombine the pair must be in the singlet state. Hyperfine fields acting on the electron and hole govern the spin-dynamics of localized pairs during the waiting time for recombination. We demonstrate that for certain domain of trapping configurations of hyperfine fields, crossover to the singlet state is quenched. This leads to the blocking of current. The phenomenon of organic magnetoresistance (OMAR) is described by counting the weights of trapping configurations as a function of magnetic field. This explains the universality of the lineshapes of the OMAR curves. In finite samples incomplete averaging over the hyperfine fields gives rise to mesoscopic fluctuations of the current response. We also demonstrate that under the condition of magnetic resonance, new trapping configurations emerge. This leads to nontrivial evolution of current through the sample with microwave power. When discussing spin-relaxation two questions can be asked: (a) How does the local spin polarization decay as a function of distance from the spin-polarized injector? (b) How does the injected spin decay as a function of time after spatial averaging? With regard to (a), we demonstrate that, while decaying exponentially on average, local spin-polarization exhibits giant fluctuations from point to point. Concerning (b), we find that for a spin-carrier which moves diffusively in low dimensions the decay is faster than a simple exponent. The underlying physics for both findings is that in describing spin evolution it is necessary to add up

  20. Pairing, pseudogap and Fermi arcs in cuprates

    SciTech Connect

    Kaminski, Adam; Kondo, Takeshi; Takeuchi, Tsunehiro; Gu, Genda

    2014-04-29

    We use Angle Resolved Photoemission Spectroscopy (ARPES) to study the relationship between the pseudogap, pairing and Fermi arcs in cuprates. High quality data measured over a wide range of dopings reveals a consistent picture of Fermiology and pairing in these materials. The pseudogap is due to an ordered state that competes with superconductivity rather than preformed pairs. Pairing does occur below Tpair ~ 150K and significantly above Tc, but well below T* and the doping dependence of this temperature scale is distinct from that of the pseudogap. The d-wave gap is present below Tpair, and its interplay with strong scattering creates “artificial” Fermi arcs for Tc ≤ T ≤ Tpair. However, above Tpair, the pseudogap exists only at the antipodal region. This leads to presence of real, gapless Fermi arcs close to the node. The length of these arcs remains constant up to T*, where the full Fermi surface is recovered. As a result, we demonstrate that these findings resolve a number of seemingly contradictory scenarios.

  1. Mediators of homologous DNA pairing.

    PubMed

    Zelensky, Alex; Kanaar, Roland; Wyman, Claire

    2014-10-09

    Homologous DNA pairing and strand exchange are at the core of homologous recombination. These reactions are promoted by a DNA-strand-exchange protein assembled into a nucleoprotein filament comprising the DNA-pairing protein, ATP, and single-stranded DNA. The catalytic activity of this molecular machine depends on control of its dynamic instability by accessory factors. Here we discuss proteins known as recombination mediators that facilitate formation and functional activation of the DNA-strand-exchange protein filament. Although the basics of homologous pairing and DNA-strand exchange are highly conserved in evolution, differences in mediator function are required to cope with differences in how single-stranded DNA is packaged by the single-stranded DNA-binding protein in different species, and the biochemical details of how the different DNA-strand-exchange proteins nucleate and extend into a nucleoprotein filament. The set of (potential) mediator proteins has apparently expanded greatly in evolution, raising interesting questions about the need for additional control and coordination of homologous recombination in more complex organisms. Copyright © 2014 Cold Spring Harbor Laboratory Press; all rights reserved.

  2. Mediators of Homologous DNA Pairing

    PubMed Central

    Zelensky, Alex; Kanaar, Roland; Wyman, Claire

    2014-01-01

    Homologous DNA pairing and strand exchange are at the core of homologous recombination. These reactions are promoted by a DNA-strand-exchange protein assembled into a nucleoprotein filament comprising the DNA-pairing protein, ATP, and single-stranded DNA. The catalytic activity of this molecular machine depends on control of its dynamic instability by accessory factors. Here we discuss proteins known as recombination mediators that facilitate formation and functional activation of the DNA-strand-exchange protein filament. Although the basics of homologous pairing and DNA-strand exchange are highly conserved in evolution, differences in mediator function are required to cope with differences in how single-stranded DNA is packaged by the single-stranded DNA-binding protein in different species, and the biochemical details of how the different DNA-strand-exchange proteins nucleate and extend into a nucleoprotein filament. The set of (potential) mediator proteins has apparently expanded greatly in evolution, raising interesting questions about the need for additional control and coordination of homologous recombination in more complex organisms. PMID:25301930

  3. Interference in the recombination of frequency-entangled photon pairs

    NASA Astrophysics Data System (ADS)

    O'Donnell, Kevin A.; Garces, Veneranda G.

    2015-11-01

    We present experimental studies of the recombination of frequency-entangled photon pairs into single photons in a periodically poled lithium niobate crystal. With a delay ? between pair members, the measured rate of pair recombination ? presents a width of 25.6 fsec. It is observed that, depending on experimental conditions, ? can contain interference fringes that arise from the spatial correlations of the photon pairs. In particular, these correlations imply that each photon of a pair interferes with itself in the experiment before pair recombination, leading to the fringes in ?. A theoretical model is developed that provides favorable comparisons with the experimental results.

  4. Power converter connection configuration

    SciTech Connect

    Beihoff, Bruce C.; Kehl, Dennis L.; Gettelfinger, Lee A.; Kaishian, Steven C.; Phillips, Mark G.; Radosevich, Lawrence D.

    2008-11-11

    EMI shielding is provided for power electronics circuits and the like via a direct-mount reference plane support and shielding structure. The thermal support may receive one or more power electronic circuits. The support may aid in removing heat from the circuits through fluid circulating through the support. The support forms a shield from both external EMI/RFI and from interference generated by operation of the power electronic circuits. Features may be provided to permit and enhance connection of the circuitry to external circuitry, such as improved terminal configurations. Modular units may be assembled that may be coupled to electronic circuitry via plug-in arrangements or through interface with a backplane or similar mounting and interconnecting structures.

  5. Configurable Aperture Space Telescope

    NASA Technical Reports Server (NTRS)

    Ennico, Kimberly; Vassigh, Kenny; Bendek, Selman; Young, Zion W; Lynch, Dana H.

    2015-01-01

    In December 2014, we were awarded Center Innovation Fund to evaluate an optical and mechanical concept for a novel implementation of a segmented telescope based on modular, interconnected small sats (satlets). The concept is called CAST, a Configurable Aperture Space Telescope. With a current TRL is 2 we will aim to reach TLR 3 in Sept 2015 by demonstrating a 2x2 mirror system to validate our optical model and error budget, provide strawman mechanical architecture and structural damping analyses, and derive future satlet-based observatory performance requirements. CAST provides an alternative access to visible andor UV wavelength space telescope with 1-meter or larger aperture for NASA SMD Astrophysics and Planetary Science community after the retirement of HST.

  6. Software Configurable Multichannel Transceiver

    NASA Technical Reports Server (NTRS)

    Freudinger, Lawrence C.; Cornelius, Harold; Hickling, Ron; Brooks, Walter

    2009-01-01

    Emerging test instrumentation and test scenarios increasingly require network communication to manage complexity. Adapting wireless communication infrastructure to accommodate challenging testing needs can benefit from reconfigurable radio technology. A fundamental requirement for a software-definable radio system is independence from carrier frequencies, one of the radio components that to date has seen only limited progress toward programmability. This paper overviews an ongoing project to validate the viability of a promising chipset that performs conversion of radio frequency (RF) signals directly into digital data for the wireless receiver and, for the transmitter, converts digital data into RF signals. The Software Configurable Multichannel Transceiver (SCMT) enables four transmitters and four receivers in a single unit the size of a commodity disk drive, programmable for any frequency band between 1 MHz and 6 GHz.

  7. Configurable Aperture Space Telescope

    NASA Technical Reports Server (NTRS)

    Ennico, Kimberly; Bendek, Eduardo

    2015-01-01

    In December 2014, we were awarded Center Innovation Fund to evaluate an optical and mechanical concept for a novel implementation of a segmented telescope based on modular, interconnected small sats (satlets). The concept is called CAST, a Configurable Aperture Space Telescope. With a current TRL is 2 we will aim to reach TLR 3 in Sept 2015 by demonstrating a 2x2 mirror system to validate our optical model and error budget, provide straw man mechanical architecture and structural damping analyses, and derive future satlet-based observatory performance requirements. CAST provides an alternative access to visible and/or UV wavelength space telescope with 1-meter or larger aperture for NASA SMD Astrophysics and Planetary Science community after the retirement of HST

  8. SASSI system software configuration

    SciTech Connect

    Weiner, E.O.

    1994-08-01

    The SASSI (System for Analysis for Soil-Structure Interaction) computer program was obtained by WHC from the University of California at Berkeley for seismic structural analysis of complex embedded building configurations. SASSI was developed in the 1980`s by a team of doctoral students under the direction of Prof. J. Lysmer. The program treats three-dimensional soil-structure interaction problems with the flexible volume substructuring method. In the 1970`s, the same organization developed the FLUSH program, which has achieved widespread international usage in the seismic analysis of structures. SASSI consists of nine modules, each of which are to be run as a separate execution. The SASSI source code, dated 1989 and identified as a Cray version, was put up on the RL Cray XM/232 Unicos system in 1991. That system was removed at the end of 1993, and SASSI is now installed on the LANL Cray YMP systems.

  9. Dependence of the lone pair of bismuth on coordination environment and pressure: An ab initio study on Cu{sub 4}Bi{sub 5}S{sub 10} and Bi{sub 2}S{sub 3}

    SciTech Connect

    Arnskov Olsen, Lars; Lopez-Solano, Javier; Garcia, Alberto; Balic-Zunic, Tonci; Makovicky, Emil

    2010-09-15

    DFT calculations have been carried out for Cu{sub 4}Bi{sub 5}S{sub 10} and Bi{sub 2}S{sub 3} to provide an analysis of the relation between electronic structure, lone electron pairs and the local geometry. The effect of pressure is considered in Bi{sub 2}S{sub 3} and the results are compared to published experimental data. Bi{sup 3+} in Cu{sub 4}Bi{sub 5}S{sub 10} is found at both symmetrically and asymmetrically coordinated sites, whereas the coordination environments of Bi in Bi{sub 2}S{sub 3} are asymmetric at room conditions and get more regular with increasing pressure. The charge density maps of the asymmetric sites show the lone pairs as lobes of non-shared charge. These lobes are related to an effective Bi s-Bi p hybridization resulting from coupling to S p orbitals, supporting the modern view of the origin of the stereochemically active lone pair. No effective Bi s-p hybridization is seen for the symmetric site in Cu{sub 4}Bi{sub 5}S{sub 10}, whereas Bi s-p hybridization coexists with a much reduced lone pair in Bi{sub 2}S{sub 3} at high pressure. - Graphical abstract: The article includes charge density maps used to analyze the charge distribution around bismuth in sulfides. This map shows the orientation of a lone electron pair.

  10. Quantum spectra of Raman photon pairs from a mesoscopic particle

    NASA Astrophysics Data System (ADS)

    Ooi, C. H. Raymond; Loh, W. M. Edmund; Kam, C. H.

    2015-06-01

    Quantum Langevin formalism with noise operators is used to provide quantum descriptions of photon pairs (the Stokes and anti-Stokes fields) emitted by a mesoscopic spherical particle composed of quantum particles in a double Raman configuration. The spectra of the fields obtained are sensitive to the dimension of the microsphere and can be controlled by pump and control laser fields. Spectral peaks due to quantum coherence are Stark shifted by the laser fields experiencing autofocusing inside the spherical particle, causing broadening of peaks as the size of the microsphere increases. The antinormal-order spectrum is found to be identical to the normal-order spectrum. The anti-Stokes spectrum is identical to the Stokes spectrum when the linear dispersion is neglected. Frequency-dependent dielectric functions of the Stokes and anti-Stokes spectra corresponding to the linear dispersions of the particle yield narrow morphology-dependent resonance gain peaks at certain frequencies of the Stokes and anti-Stokes spectra that depend not only on the particle size but also on the angle of observation.

  11. Configurational asymmetry in vernier offset detection.

    PubMed

    Karim, A K M Rezaul; Kojima, Haruyuki

    2010-10-06

    Two psychophysical experiments were conducted at the horizontal and vertical orientations respectively, demonstrating substantial main effect of configuration, but no effect of offset direction on vernier acuity. In Experiment 1, a pair of horizontal bars were arranged side by side with a large gap between them. The observers were, on average, significantly better at discriminating a vertical offset if the right-hand bar was below the left-hand bar than vice versa, regardless of which bar they experienced as displaced and which as constant. A similar asymmetry was evident in Experiment 2 where observers judged horizontal offset for a pair of vertically oriented bars, where one was placed above the other. In this case average performance was better if the upper bar was on the right of the lower bar rather than on its left. There were large individual variations in the asymmetrical trend, but the effect could not be explained by subjective response bias. Furthermore, vernier acuity improved significantly and the asymmetry decreased more or less as a function of training. The average asymmetrical trend was consistent across training days and across two orientations, which indicates that the processing of line vernier stimuli is possibly configuration-specific in the cardinal orientation.

  12. Configurational asymmetry in vernier offset detection

    PubMed Central

    Karim, A. K. M. Rezaul; Kojima, Haruyuki

    2010-01-01

    Two psychophysical experiments were conducted at the horizontal and vertical orientations respectively, demonstrating substantial main effect of configuration, but no effect of offset direction on vernier acuity. In Experiment 1, a pair of horizontal bars were arranged side by side with a large gap between them. The observers were, on average, significantly better at discriminating a vertical offset if the right-hand bar was below the left-hand bar than vice versa, regardless of which bar they experienced as displaced and which as constant. A similar asymmetry was evident in Experiment 2 where observers judged horizontal offset for a pair of vertically oriented bars, where one was placed above the other. In this case average performance was better if the upper bar was on the right of the lower bar rather than on its left. There were large individual variations in the asymmetrical trend, but the effect could not be explained by subjective response bias. Furthermore, vernier acuity improved significantly and the asymmetry decreased more or less as a function of training. The average asymmetrical trend was consistent across training days and across two orientations, which indicates that the processing of line vernier stimuli is possibly configuration-specific in the cardinal orientation. PMID:20930953

  13. Dynamic Stereochemistry: A Simple Approach To Delineating Relative Configuration

    NASA Astrophysics Data System (ADS)

    Mandal, Dipak K.

    2007-02-01

    The stereochemistry of reactions at a tetrahedral center in organic molecules primarily involves inversion or retention of configuration at that center. In this context, a simple approach is presented for delineating relative stereochemistry of the product in reactions involving stereogenic center(s). The configuration at a tetrahedral center is defined by a pair of ligands related by a clockwise (or counterclockwise) arc and a front (or rear) ligand. The arc is drawn through the tetrahedral angle taking the tetrahedral center as the geometric center. The inversion or retention of configuration is assigned by examining whether the clockwise counterclockwise and front rear relationships of two ligand pairs in the starting material are maintained or changed in the product. One change of such relationship would lead to inversion while retention involves either no change or changes of both the relationships. The method is illustrated with suitable examples.

  14. Solubilization and fractionation of paired helical filaments.

    PubMed

    González, P J; Correas, I; Avila, J

    1992-09-01

    Paired helical filaments isolated from brains of two different patients with Alzheimer's disease were extensively treated with the ionic detergent, sodium dodecyl sulphate. Filaments were solubilized at different extents, depending on the brain examined, thus suggesting the existence of two types of paired helical filaments: sodium dodecyl sulphate-soluble and insoluble filaments. In the first case, the number of structures resembling paired helical filaments greatly decreased after the detergent treatment, as observed by electron microscopy. Simultaneously, a decrease in the amount of sedimentable protein was also observed upon centrifugation of the sodium dodecyl sulfate-treated paired helical filaments. A sodium dodecyl sulphate-soluble fraction was isolated as a supernatant after low-speed centrifugation of the sodium dodecyl sulphate-treated paired helical filaments. The addition of the non-ionic detergent Nonidet-P40 to this fraction resulted in the formation of paired helical filament-like structures. When the sodium dodecyl sulphate-soluble fraction was further fractionated by high-speed centrifugation, three subfractions were observed: a supernatant, a pellet and a thin layer between these two subfractions. No paired helical filaments were observed in any of these subfractions, even after addition of Nonidet P-40. However, when they were mixed back together, the treatment with Nonidet P-40 resulted in the visualization of paired helical filament-like structures. These results suggest that at least two different components are needed for the reconstitution of paired helical filaments as determined by electron microscopy. The method described here may allow the study of the components involved in the formation of paired helical filaments and the identification of possible factors capable of blocking this process.

  15. Minimal Pairs: Minimal Importance?

    ERIC Educational Resources Information Center

    Brown, Adam

    1995-01-01

    This article argues that minimal pairs do not merit as much attention as they receive in pronunciation instruction. There are other aspects of pronunciation that are of greater importance, and there are other ways of teaching vowel and consonant pronunciation. (13 references) (VWL)

  16. Anchored paired comparisons

    NASA Astrophysics Data System (ADS)

    Dalal, E. N.; Handley, J. C.; Wu, W.; Wang, J.

    2008-01-01

    The method of paired comparisons is often used in image quality evaluations. Psychometric scale values for quality judgments are modeled using Thurstone's Law of Comparative Judgment in which distance in a psychometric scale space is a function of the probability of preference. The transformation from psychometric space to probability is a cumulative probability distribution. The major drawback of a complete paired comparison experiment is that every treatment is compared to every other, thus the number of comparisons grows quadratically. We ameliorate this difficulty by performing paired comparisons in two stages, by precisely estimating anchors in the psychometric scale space which are spaced apart to cover the range of scale values and comparing treatments against those anchors. In this model, we employ a generalized linear model where the regression equation has a constant offset vector determined by the anchors. The result of this formulation is a straightforward statistical model easily analyzed using any modern statistics package. This enables model fitting and diagnostics. This method was applied to overall preference evaluations of color pictorial hardcopy images. The results were found to be compatible with complete paired comparison experiments, but with significantly less effort.

  17. Two Pairs of Storms

    NASA Image and Video Library

    2004-06-04

    Two pairs of dark spots, or storms, in Saturn atmosphere squeeze past each other as they dance around the planet. In this group of four storms, the top left and lower right storms are fringed with white clouds as seen by NASA Cassini spacecraft.

  18. Competing mechanisms of plasma transport in inhomogeneous configurations with velocity shear: the solar-wind interaction with earth's magnetosphere.

    PubMed

    Faganello, M; Califano, F; Pegoraro, F

    2008-01-11

    Two-dimensional simulations of the Kelvin-Helmholtz instability in an inhomogeneous compressible plasma with a density gradient show that, in a transverse magnetic field configuration, the vortex pairing process and the Rayleigh-Taylor secondary instability compete during the nonlinear evolution of the vortices. Two different regimes exist depending on the value of the density jump across the velocity shear layer. These regimes have different physical signatures that can be crucial for the interpretation of satellite data of the interaction of the solar wind with the magnetospheric plasma.

  19. Incremental full configuration interaction

    NASA Astrophysics Data System (ADS)

    Zimmerman, Paul M.

    2017-03-01

    The incremental expansion provides a polynomial scaling method for computing electronic correlation energies. This article details a new algorithm and implementation for the incremental expansion of full configuration interaction (FCI), called iFCI. By dividing the problem into n-body interaction terms, accurate correlation energies can be recovered at low n in a highly parallel computation. Additionally, relatively low-cost approximations are possible in iFCI by solving for each incremental energy to within a specified threshold. Herein, systematic tests show that FCI-quality energies can be asymptotically reached for cases where dynamic correlation is dominant as well as where static correlation is vital. To further reduce computational costs and allow iFCI to reach larger systems, a select-CI approach (heat-bath CI) requiring two parameters is incorporated. Finally, iFCI provides the first estimate of FCI energies for hexatriene with a polarized double zeta basis set, which has 32 electrons correlated in 118 orbitals, corresponding to a FCI dimension of over 1038.

  20. Total equipment parts configuration

    SciTech Connect

    Ferrare, J.; Panzani, F.

    1989-01-01

    Florida Power Lights's (FP L's) Turkey Point units were built prior to the establishment of American Society of Mechanical Engineers' Sec. III requirements. Since that time, FP L has voluntarily committed to procuring some spare and replacement parts in compliance with the ordering requirements of ASME Sec. III. New subsystems were designed according to ASME Sec. III requirements. In 1978, 10CFR21 of the Code of Federal Regulations was federally mandated. Environmental qualification concerns and the Three Mile Island incident further complicated the stocking and ordering of spare and replacement parts. Turkey Point assembled a team of quality assurance, quality control, and engineering people and obtained permission to directly access the store department computer so that catalog descriptions could be quickly made available for use by the plant. The total equipment parts configuration (TEPC) system was designed and developed under the direction of the procurement document review team at the Turkey Point nuclear plant. The system is a network of related computer data bases that identifies the equipment at the plant. The equipment (or components that make up a piece of equipment) is identified by a tag/component code system. Each component is further broken down by the manufacturer's parts list or bill of material. A description of the data available to the user, the ways these data can be accessed and displayed, and a description of the data bases and their relation to each other are summarized in this paper.

  1. Excited state proton-coupled electron transfer in 8-oxoG-C and 8-oxoG-A base pairs: a time dependent density functional theory (TD-DFT) study.

    PubMed

    Kumar, Anil; Sevilla, Michael D

    2013-08-01

    In a recent experiment, the repair efficiency of DNA thymine cyclobutane dimers (T<>T) on UV excitation of 8-oxoG base paired either to C or A was reported. An electron transfer mechanism from an excited charge transfer state of 8-oxoG-C (or 8-oxoG-A) to T<>T was proposed and 8-oxoG-A was found to be 2-3 times more efficient than 8-oxoG-C in repair of T<>T. Intra base pair proton transfer (PT) in charge transfer (CT) excited states of the base pairs was proposed to quench the excited state and prevent T<>T repair. In this work, we investigate this process with TD-DFT calculations of the excited states of 8-oxoG-C and 8-oxoG-A base pairs in the Watson-Crick and Hoogsteen base pairs using long-range corrected density functional, ωB97XD/6-31G* method. Our gas phase calculations showed that CT excited state ((1)ππ*(CT)) of 8-oxoG-C appears at lower energy than the 8-oxoG-A. For 8-oxoG-C, TD-DFT calculations show the presence of a conical intersection (CI) between the lowest (1)ππ*(PT-CT) excited state and the ground state which likely deactivates the CT excited state via a proton-coupled electron transfer (PCET) mechanism. The (1)ππ*(PT-CT) excited state of 8-oxoG-A base pair lies at higher energy and its crossing with ground state is inhibited because of a high energy gap between (1)ππ*(PT-CT) excited state and ground state. Thus the gas phase calculations suggest the 8-oxoG-A would have longer excited state lifetimes. When the effect of solvation is included using the PCM model, both 8-oxoG-A and 8-oxoG-C show large energy gaps between the ground state and both the excited CT and PT-CT states and suggest little difference would be found between the two base pairs in repair of the T<>T lesion. However, in the FC region the solvent effect is greatly diminished owing to the slow dielectric response time and smaller gaps would be expected.

  2. How Configural Is the Configural Superiority Effect? A Neuroimaging Investigation of Emergent Features in Visual Cortex

    PubMed Central

    Fox, Olivia M.; Harel, Assaf; Bennett, Kevin B.

    2017-01-01

    The perception of a visual stimulus is dependent not only upon local features, but also on the arrangement of those features. When stimulus features are perceptually well organized (e.g., symmetric or parallel), a global configuration with a high degree of salience emerges from the interactions between these features, often referred to as emergent features. Emergent features can be demonstrated in the Configural Superiority Effect (CSE): presenting a stimulus within an organized context relative to its presentation in a disarranged one results in better performance. Prior neuroimaging work on the perception of emergent features regards the CSE as an “all or none” phenomenon, focusing on the contrast between configural and non-configural stimuli. However, it is still not clear how emergent features are processed between these two endpoints. The current study examined the extent to which behavioral and neuroimaging markers of emergent features are responsive to the degree of configurality in visual displays. Subjects were tasked with reporting the anomalous quadrant in a visual search task while being scanned. Degree of configurality was manipulated by incrementally varying the rotational angle of low-level features within the stimulus arrays. Behaviorally, we observed faster response times with increasing levels of configurality. These behavioral changes were accompanied by increases in response magnitude across multiple visual areas in occipito-temporal cortex, primarily early visual cortex and object-selective cortex. Our findings suggest that the neural correlates of emergent features can be observed even in response to stimuli that are not fully configural, and demonstrate that configural information is already present at early stages of the visual hierarchy. PMID:28167924

  3. How Configural Is the Configural Superiority Effect? A Neuroimaging Investigation of Emergent Features in Visual Cortex.

    PubMed

    Fox, Olivia M; Harel, Assaf; Bennett, Kevin B

    2017-01-01

    The perception of a visual stimulus is dependent not only upon local features, but also on the arrangement of those features. When stimulus features are perceptually well organized (e.g., symmetric or parallel), a global configuration with a high degree of salience emerges from the interactions between these features, often referred to as emergent features. Emergent features can be demonstrated in the Configural Superiority Effect (CSE): presenting a stimulus within an organized context relative to its presentation in a disarranged one results in better performance. Prior neuroimaging work on the perception of emergent features regards the CSE as an "all or none" phenomenon, focusing on the contrast between configural and non-configural stimuli. However, it is still not clear how emergent features are processed between these two endpoints. The current study examined the extent to which behavioral and neuroimaging markers of emergent features are responsive to the degree of configurality in visual displays. Subjects were tasked with reporting the anomalous quadrant in a visual search task while being scanned. Degree of configurality was manipulated by incrementally varying the rotational angle of low-level features within the stimulus arrays. Behaviorally, we observed faster response times with increasing levels of configurality. These behavioral changes were accompanied by increases in response magnitude across multiple visual areas in occipito-temporal cortex, primarily early visual cortex and object-selective cortex. Our findings suggest that the neural correlates of emergent features can be observed even in response to stimuli that are not fully configural, and demonstrate that configural information is already present at early stages of the visual hierarchy.

  4. Magnetic field homogeneity of a conical coaxial coil pair.

    PubMed

    Salazar, F J; Nieves, F J; Bayón, A; Gascón, F

    2017-09-01

    An analytical study of the magnetic field created by a double-conical conducting sheet is presented. The analysis is based on the expansion of the magnetic field in terms of Legendre polynomials. It is demonstrated analytically that the angle of the conical surface that produces a nearly homogeneous magnetic field coincides with that of a pair of loops that fulfills the Helmholtz condition. From the results obtained, we propose an electric circuit formed by pairs of isolated conducting loops tightly wound around a pair of conical surfaces, calculating numerically the magnetic field produced by this system and its heterogeneity. An experimental setup of the proposed circuit was constructed and its magnetic field was measured. The results were compared with those obtained by numerical calculation, finding a good agreement. The numerical results demonstrate a significant improvement in homogeneity in the field of the proposed pair of conical coils compared with that achieved with a simple pair of Helmholtz loops or with a double solenoid. Moreover, a new design of a double pair of conical coils based on Braunbek's four loops is also proposed to achieve greater homogeneity. Regarding homogeneity, the rating of the analyzed configurations from best to worst is as follows: (1) double pair of conical coils, (2) pair of conical coils, (3) Braunbek's four loops, (4) Helmholtz pair, and (5) solenoid pair.

  5. Stereo Pair: Patagonia, Argentina

    NASA Technical Reports Server (NTRS)

    2000-01-01

    This view of northern Patagonia, near El Cain, Argentina shows complexly eroded volcanic terrain, with basalt mesas, sinkholes, landslide debris, playas, and relatively few integrated drainage channels. Surrounding this site (but also extending far to the east) is a broad plateau capped by basalt, the Meseta de Somuncura. Here, near the western edge of the plateau, erosion has broken through the basalt cap in a variety of ways. On the mesas, water-filled sinkholes (lower left) are most likely the result of the collapse of old lava tubes. Along the edges of the mesas (several locations) the basalt seems to be sliding away from the plateau in a series of slices. Water erosion by overland flow is also evident, particularly in canyons where vegetation blankets the drainage channels (green patterns, bottom of image). However, overland water flow does not extend very far at any location. This entire site drains to local playas, some of which are seen here (blue). While the water can reach the playas and then evaporate, what becomes of the eroded rock debris? Wind might excavate some of the finer eroded debris, but the fate of much of the missing bedrock remains mysterious.

    This cross-eyed stereoscopic image pair was generated using topographic data from the Shuttle Radar Topography Mission, combined with an enhanced Landsat 7 satellite color image. The topography data are used to create two differing perspectives of a single image, one perspective for each eye. In doing so, each point in the image is shifted slightly, depending on its elevation. When stereoscopically merged, the result is a vertically exaggerated view of the Earth's surface in its full three dimensions.

    Landsat satellites have provided visible light and infrared images of the Earth continuously since 1972. SRTM topographic data match the 30-meter (99-foot) spatial resolution of most Landsat images and provide a valuable complement for studying the historic and growing Landsat data archive. The

  6. Stereo Pair: Patagonia, Argentina

    NASA Technical Reports Server (NTRS)

    2000-01-01

    This view of northern Patagonia, near El Cain, Argentina shows complexly eroded volcanic terrain, with basalt mesas, sinkholes, landslide debris, playas, and relatively few integrated drainage channels. Surrounding this site (but also extending far to the east) is a broad plateau capped by basalt, the Meseta de Somuncura. Here, near the western edge of the plateau, erosion has broken through the basalt cap in a variety of ways. On the mesas, water-filled sinkholes (lower left) are most likely the result of the collapse of old lava tubes. Along the edges of the mesas (several locations) the basalt seems to be sliding away from the plateau in a series of slices. Water erosion by overland flow is also evident, particularly in canyons where vegetation blankets the drainage channels (green patterns, bottom of image). However, overland water flow does not extend very far at any location. This entire site drains to local playas, some of which are seen here (blue). While the water can reach the playas and then evaporate, what becomes of the eroded rock debris? Wind might excavate some of the finer eroded debris, but the fate of much of the missing bedrock remains mysterious.

    This cross-eyed stereoscopic image pair was generated using topographic data from the Shuttle Radar Topography Mission, combined with an enhanced Landsat 7 satellite color image. The topography data are used to create two differing perspectives of a single image, one perspective for each eye. In doing so, each point in the image is shifted slightly, depending on its elevation. When stereoscopically merged, the result is a vertically exaggerated view of the Earth's surface in its full three dimensions.

    Landsat satellites have provided visible light and infrared images of the Earth continuously since 1972. SRTM topographic data match the 30-meter (99-foot) spatial resolution of most Landsat images and provide a valuable complement for studying the historic and growing Landsat data archive. The

  7. Stereo Pair, Patagonia, Argentina

    NASA Technical Reports Server (NTRS)

    2000-01-01

    This view of northern Patagonia, at Los Menucos, Argentina shows remnants of relatively young volcanoes built upon an eroded plain of much older and contorted volcanic, granitic, and sedimentary rocks. The large purple, brown, and green 'butterfly' pattern is a single volcano that has been deeply eroded. Large holes on the volcano's flanks indicate that they may have collapsed soon after eruption, as fluid molten rock drained out from under its cooled and solidified outer shell. At the upper left, a more recent eruption occurred and produced a small volcanic cone and a long stream of lava, which flowed down a gully. At the top of the image, volcanic intrusions permeated the older rocks resulting in a chain of small dark volcanic peaks. At the top center of the image, two halves of a tan ellipse pattern are offset from each other. This feature is an old igneous intrusion that has been split by a right-lateral fault. The apparent offset is about 6.6 kilometers (4 miles). Color, tonal, and topographic discontinuities reveal the fault trace as it extends across the image to the lower left. However, young unbroken basalt flows show that the fault has not been active recently.

    This cross-eyed stereoscopic image pair was generated using topographic data from the Shuttle Radar Topography Mission, combined with an enhanced Landsat 7satellite color image. The topography data are used to create two differing perspectives of a single image, one perspective for each eye. In doing so, each point in the image is shifted slightly, depending on its elevation. When stereoscopically merged, the result is a vertically exaggerated view of the Earth's surface in its full three dimensions.

    Landsat satellites have provided visible light and infrared images of the Earth continuously since 1972. SRTM topographic data match the 30-meter (99-foot) spatial resolution of most Landsat images and provide a valuable complement for studying the historic and growing Landsat data archive

  8. Pairing-induced speedup of nuclear spontaneous fission

    DOE PAGES

    Sadhukhan, Jhilam; Dobaczewski, J.; Nazarewicz, W.; ...

    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-dependentmore » 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.« less

  9. Hubble Space Telescope Configuration

    NASA Technical Reports Server (NTRS)

    1980-01-01

    This illustration shows the Hubble Space Telescope's (HST's) major configuration elements. The spacecraft has three interacting systems: The Support System Module (SSM), an outer structure that houses the other systems and provides services such as power, communication, and control; The Optical Telescope Assembly (OTA), which collects and concentrates the incoming light in the focal plane for use by the Scientific Instruments (SI); and five SIs. The SI Control and Data Handling (CDH) unit controls the five SI's, four that are housed in an aft section focal plane structure and one that is placed along the circumference of the spacecraft. The purpose of the HST, the most complex and sensitive optical telescope ever made, is to study the cosmos from a low-Earth orbit. By placing the telescope in space, astronomers are able to collect data that is free of the Earth's atmosphere. The HST detects objects 25 times fainter than the dimmest objects seen from Earth and provides astronomers with an observable universe 250 times larger than visible from ground-based telescopes, perhaps as far away as 14 billion light-years. The HST views galaxies, stars, planets, comets, possibly other solar systems, and even unusual phenomena such as quasars, with 10 times the clarity of ground-based telescopes. The HST was deployed from the Space Shuttle Discovery (STS-31 mission) into Earth orbit in April 1990. The Marshall Space Flight Center had responsibility for design, development, and construction of the HST. The Perkin-Elmer Corporation, in Danbury, Cornecticut, developed the optical system and guidance sensors. The Lockheed Missile and Space Company of Sunnyvale, California produced the protective outer shroud and spacecraft systems, and assembled and tested the finished telescope.

  10. Recursion Formulas of Central Configurations.

    NASA Astrophysics Data System (ADS)

    Tien, Fangcheng

    1993-01-01

    This paper analyzes central configurations which are special configurations leading to homothetic solutions of the n-body problem. For the planar central configurations, these solutions also provide periodic solutions of the n-body problem. Chapter 1 defines the problem and provides an overview of the area. There is historical interest in knowing the total number of these central configurations. For n >= 4 the problem remains unsolved. Furthermore, a different mass ratio between the n bodies will produce a different total number of central configurations. This paper will provide the total number of central configurations which has a special mass ratio. For the planar central configurations the total number of central configurations grows at the speed n!2n, and the three dimensional case is n!3^{n }. Chapters 2, 3 and 5 give details and proofs of the analytical continuation method. This method begins with three bodies, then creates the central configurations with four bodies with one small mass, using the implicit function theorem. If the process is repeated, the total number of central configurations for any n-body problem may be calculated, provided (n-3) masses are sufficiently small. In Chapters 4 and 7, the formulas are derived for the total number of central configurations of the n-body problem with special mass ratio (m _1,m_2,m_3,epsilon_1, ...,epsilonn) in both planar and three-dimensional cases. Examples of formulas provided are: n!(2^{n+1} + 1) , n!((n^2 - n + 4)2^{n+1 } - n - 7), and (n!/6) ((n ^3 + 11n - 12)2^{n+2} + 6n + 54). Chapter 6 solves a very special degenerate case during the continuation process. The Morse Index of these central configurations is discussed in Chapter 8.

  11. Multidimensional simulations of pair-instability supernovae

    NASA Astrophysics Data System (ADS)

    Baranov, A. A.; Chardonnet, P.; Chechetkin, V. M.; Filina, A. A.; Popov, M. V.

    2013-10-01

    According to theoretical models, massive stars with masses within the 100-250 M⊙ range should explode as pair-instability supernovae (PISNe). Since the first stars of the Universe are believed to be very massive, these supernovae should play a significant role in the early stages of its history. But these stars represent the last unobserved population, owing to detection limits of current telescopes. In this work we analyze pair-instability supernovae explosions using various numerical codes. We evolve series of the configurations of oxygen cores to establish a range of masses and initial conditions where this type of explosion is possible. We also study the role of possible instabilities in the propagation of shockwaves during the last stage of the explosion. This investigation could help us to predict the observational properties of PISNe for future space and ground telescopes.

  12. Generalized magnetofluid connections in pair plasmas

    SciTech Connect

    Asenjo, Felipe A.; Comisso, Luca; Mahajan, Swadesh M.

    2015-12-15

    We extend the magnetic connection theorem of ideal magnetohydrodynamics to nonideal relativistic pair plasmas. Adopting a generalized Ohm's law, we prove the existence of generalized magnetofluid connections that are preserved by the plasma dynamics. We show that these connections are related to a general antisymmetric tensor that unifies the electromagnetic and fluid fields. The generalized magnetofluid connections set important constraints on the plasma dynamics by forbidding transitions between configurations with different magnetofluid connectivity. An approximated solution is explicitly shown where the corrections due to current inertial effects are found.

  13. Generalized magnetofluid connections in pair plasmas

    NASA Astrophysics Data System (ADS)

    Asenjo, Felipe A.; Comisso, Luca; Mahajan, Swadesh M.

    2015-12-01

    We extend the magnetic connection theorem of ideal magnetohydrodynamics to nonideal relativistic pair plasmas. Adopting a generalized Ohm's law, we prove the existence of generalized magnetofluid connections that are preserved by the plasma dynamics. We show that these connections are related to a general antisymmetric tensor that unifies the electromagnetic and fluid fields. The generalized magnetofluid connections set important constraints on the plasma dynamics by forbidding transitions between configurations with different magnetofluid connectivity. An approximated solution is explicitly shown where the corrections due to current inertial effects are found.

  14. Protected Flux Pairing Qubit

    NASA Astrophysics Data System (ADS)

    Bell, Matthew; Zhang, Wenyuan; Ioffe, Lev; Gershenson, Michael

    2014-03-01

    We have studied the coherent flux tunneling in a qubit containing two submicron Josephson junctions shunted by a superinductor (a dissipationless inductor with an impedance much greater than the resistance quantum). The two low energy quantum states of this device, 0 and 1, are represented by even and odd number of fluxes in the loop, respectively. This device is dual to the charge pairing Josephson rhombi qubit. The spectrum of the device, studied by microwave spectroscopy, reflects the interference between coherent quantum phase slips in the two junctions (the Aharonov-Casher effect). The time domain measurements demonstrate the suppression of the qubit's energy relaxation in the protected regime, which illustrates the potential of this flux pairing device as a protected quantum circuit. Templeton Foundation, NSF, and ARO.

  15. Junctionless Cooper pair transistor

    NASA Astrophysics Data System (ADS)

    Arutyunov, K. Yu.; Lehtinen, J. S.

    2017-02-01

    Quantum phase slip (QPS) is the topological singularity of the complex order parameter of a quasi-one-dimensional superconductor: momentary zeroing of the modulus and simultaneous 'slip' of the phase by ±2π. The QPS event(s) are the dynamic equivalent of tunneling through a conventional Josephson junction containing static in space and time weak link(s). Here we demonstrate the operation of a superconducting single electron transistor (Cooper pair transistor) without any tunnel junctions. Instead a pair of thin superconducting titanium wires in QPS regime was used. The current-voltage characteristics demonstrate the clear Coulomb blockade with magnitude of the Coulomb gap modulated by the gate potential. The Coulomb blockade disappears above the critical temperature, and at low temperatures can be suppressed by strong magnetic field.

  16. Synthesis, characterization, and PGSE (1H and 19F) NMR diffusion studies on cationic (eta6- arene)Mn(CO)3+ complexes: boron counterion, ion pairing, and solvent dependences.

    PubMed

    Schott, Daniele; Pregosin, Paul S; Jacques, Béatrice; Chavarot, Murielle; Rose-Munch, Françoise; Rose, Eric

    2005-08-08

    The synthesis, characterization, and PGSE ((1)H and (19)F) NMR diffusion studies on the cationic [(eta(6)-arene)Mn(CO)(3)][X] (arene = anisole, 4-chloroanisole, and 1,3,5-trimethoxybenzene; X = BPh(4) and BArF) are reported. The tetraphenyl borate complexes of anisole and 4-chloroanisole show surprisingly strong ion pairing in dichloromethane solution, whereas the BArF salts do not. (1)H,(1)H-NOESY data support this anion selectivity. In chloroform solution one finds the usual strong ion pairing for both anions. The solid-state structure of [(eta(6)-1,3,5-trimethoxybenzene)Mn(CO)(3)][BPh(4)] has been determined. (13)C NMR and IR data for the new complexes are reported. The observed IR frequencies are higher for the BArF complexes than for the BPh(4) complexes.

  17. Improved spatial resolution and electrogram wave direction independence with the use of an orthogonal electrode configuration.

    PubMed

    Thompson, Nathaniel C; Stinnett-Donnelly, Justin; Habel, Nicole; Benson, Bryce; Bates, Jason H T; Sobel, Burton E; Spector, Peter S

    2014-04-01

    To improve spatial resolution in recordings of intra-cardiac electrograms we characterized the utility of a novel configuration of two recording electrodes arranged perpendicularly to the endocardial surface. We hypothesized that this configuration denoted as orthogonal close unipolar (OCU) would combine advantages of conventional unipolar and contact bipolar (CBP) configurations. Electrical excitation was simulated in a computational model as arising from dipole current or from multi-wavelet reentry sources. Recordings were calculated for electrode tips 1 mm above the plane of the heart. Analogous recordings were obtained from swine hearts. Electrograms recorded with CBP showed strong dependence on orientation of the electrode pair with respect to the direction of spread of tissue excitation. By contrast, OCU recordings exhibited no directional dependence. OCU was significantly superior to CBP with respect to avoidance of far-field confounding of local tissue activity; the average far-field/near-field ratios for CBP and OCU were 0.09 and 0.05, respectively, for the simulated dipole current sources. In the swine hearts the ratios of ventricular to atrial signals for CBP and OCU were 0.15 ± 0.07 and 0.08 ± 0.09, respectively (p < 0.001). The difference between the actual dominant frequency in the tissue and that recorded by the electrodes was 0.44 ± 0.33 Hz for OCU, 0.58 ± 0.40 Hz for unipolar, and 0.62 ± 0.46 Hz for CBP. OCU confers improved spatial resolution compared with both unipolar and CBP electrode configurations. Unlike the case with CBP, OCU recordings are independent of excitation wave-front direction.

  18. Rashba Splitting of Cooper Pairs

    NASA Astrophysics Data System (ADS)

    Shekhter, R. I.; Entin-Wohlman, O.; Jonson, M.; Aharony, A.

    2016-05-01

    We investigate theoretically the properties of a weak link between two superconducting leads, which has the form of a nonsuperconducting nanowire with a strong Rashba spin-orbit coupling caused by an electric field. In the Coulomb-blockade regime of single-electron tunneling, we find that such a weak link acts as a "spin splitter" of the spin states of Cooper pairs tunneling through the link, to an extent that depends on the direction of the electric field. We show that the Josephson current is sensitive to interference between the resulting two transmission channels, one where the spins of both members of a Cooper pair are preserved and one where they are both flipped. As a result, the current is a periodic function of the strength of the spin-orbit interaction and of the bending angle of the nanowire (when mechanically bent); an identical effect appears due to strain-induced spin-orbit coupling. In contrast, no spin-orbit induced interference effect can influence the current through a single weak link connecting two normal metals.

  19. Stability and size of particle pairs in complex plasmas

    SciTech Connect

    Nosenko, V.; Ivlev, A. V.; Kompaneets, R.; Morfill, G.

    2014-11-15

    Particle pairing in a complex plasma was experimentally studied with the emphasis on pair spatial extent and stability. Micron-size particles were suspended in the (pre)sheath area above the lower electrode in a capacitively coupled radio-frequency discharge in argon. They formed vertical pairs due to the ion wakes created by the flow of ions past particles. We discuss the confinement mechanism for the lower particle, resulting from a combination of the wake field and the field of non-uniform sheath. A model of particle pairs is proposed, which provides good description for the dependence of pair size and stability on experimental parameters.

  20. Central configurations for -body problems

    NASA Astrophysics Data System (ADS)

    Zhao, Furong; Chen, Jian

    2015-01-01

    We show the existence of planar central configurations for -body problems with Newtonian potentials; in such configurations, -bodies are located at the vertices of regular -gons with a common center, where regular -gons are homothetic, and regular -gons are homothetic rotated by compared to the first set of -gons, and all masses on the same -gon are equal.

  1. Configurational entropy of glueball states

    NASA Astrophysics Data System (ADS)

    Bernardini, Alex E.; Braga, Nelson R. F.; da Rocha, Roldão

    2017-02-01

    The configurational entropy of glueball states is calculated using a holographic description. Glueball states are represented by a supergravity dual picture, consisting of a 5-dimensional graviton-dilaton action of a dynamical holographic AdS/QCD model. The configurational entropy is studied as a function of the glueball spin and of the mass, providing information about the stability of the glueball states.

  2. Configuration of Appalachian logging roads

    Treesearch

    John E. Baumgras; John E. Baumgras

    1971-01-01

    The configuration - the curvature and grade - of logging roads in southern Appalachia is seldom severe, according to a recent Forest Service study. To improve the efficiency of logging roads, we must first define the characteristics of these roads; and in this report we provide a quantitative description of the configuration of over 200 miles of logging roads.

  3. Radiant-interchange Configuration Factors

    NASA Technical Reports Server (NTRS)

    Hamilton, D C :; Morgan, W R

    1952-01-01

    A study is presented of the geometric configuration factors required for computing radiant heat transfer between opaque surfaces separated by a nonabsorbing medium and various methods of determining the configuration factors are discussed. Configuration-factor solutions available in the literature have been checked and the more complicated equations are presented as families of curves. Cases for point, line, and finite-area sources are worked out over a wide range of geometric proportions. These cases include several new configurations involving rectangles, triangles, and cylinders of finite length which are integrated and tabulated. An analysis is presented, in which configuration factors are employed of the radiant heat transfer to the rotor blades of a typical gas turbine under different conditions of temperature and pressure. (author)

  4. Amphiphilic organic ion pairs in solution: a theoretical study.

    PubMed

    Pradines, Vincent; Poteau, Romuald; Pimienta, Veronique

    2007-07-16

    The macroscopic manifestation of hydrophobic interactions for amphiphilic organic ion pairs (tetraalkylammonium-anion) has been shown experimentally by measuring their association constants and their affinity with the organic phase. Beyond a certain size, there is a direct relation between association constants and chain lengths in tetraalkylammonium ions. We propose to cast a bridge between these results and geometrical properties considered at the level of a single ion pair by means of quantum chemistry calculations performed on model systems: trimethylalkylammonium-pentyl sulfate instead of tetraalkylammonium-dodecyl sulfate. Two limiting cases are considered: head-to-head configurations, which yield an optimal electrostatic interaction between polar heads, and parallel configurations with a balance between electrostatic and hydrophobic interactions. All properties (geometries, complexation energies, and atomic charges) were obtained at the MP2 level of calculation, with water described by a continuum model (CPCM). Dispersion forces link hydrocarbon chains of tetraalkylammonium ions and pentyl sulfate, thus yielding (for the largest ion pairs) parallel configurations favored with respect to head-to-head geometries by solute-solvent electrostatic interactions. Given the small experimental association energies, we probe the accuracy limit of the MP2 and CPCM methods. However, clear trends are obtained as a function of chain length, which agree with the experimental observations. The calculated monotonic stabilization of ion pairs when the hydrocarbon chain increases in length is discussed in terms of electrostatic interactions (between ions and between ion pairs and water), dispersion forces, and cavitation energies.

  5. Nucleon-pair approximation to the nuclear shell model

    NASA Astrophysics Data System (ADS)

    Zhao, Y. M.; Arima, A.

    2014-12-01

    Atomic nuclei are complex systems of nucleons-protons and neutrons. Nucleons interact with each other via an attractive and short-range force. This feature of the interaction leads to a pattern of dominantly monopole and quadrupole correlations between like particles (i.e., proton-proton and neutron-neutron correlations) in low-lying states of atomic nuclei. As a consequence, among dozens or even hundreds of possible types of nucleon pairs, very few nucleon pairs such as proton and neutron pairs with spin zero, two (in some cases spin four), and occasionally isoscalar spin-aligned proton-neutron pairs, play important roles in low-energy nuclear structure. The nucleon-pair approximation therefore provides us with an efficient truncation scheme of the full shell model configurations which are otherwise too large to handle for medium and heavy nuclei in foreseeable future. Furthermore, the nucleon-pair approximation leads to simple pictures in physics, as the dimension of nucleon-pair subspace is always small. The present paper aims at a sound review of its history, formulation, validity, applications, as well as its link to previous approaches, with the focus on the new developments in the last two decades. The applicability of the nucleon-pair approximation and numerical calculations of low-lying states for realistic atomic nuclei are demonstrated with examples. Applications of pair approximations to other problems are also discussed.

  6. Cooper pairs in a two-orbital superconductor: bands filling effect on pair sizes

    NASA Astrophysics Data System (ADS)

    Litak, Grzegorz; Örd, Teet; Rägo, Küllike; Vargunin, Artjom

    2017-05-01

    The two-orbital superconducting state is modeled by on-site intra-orbital negative-U Hubbard correlations together with inter-orbital pair-transfer interactions. The influence of bands filling on the temperature dependencies of the sizes of Cooper pairs in different orbitals is analyzed. It is found that the sizes exhibit unconventionally strong variation in the temperature scale for occupations favouring interband proximity effect.

  7. Sequence Recognition in the Pairing of DNA Duplexes

    NASA Astrophysics Data System (ADS)

    Kornyshev, A. A.; Leikin, S.

    2001-04-01

    Pairing of DNA fragments with homologous sequences occurs in gene shuffling, DNA repair, and other vital processes. While chemical individuality of base pairs is hidden inside the double helix, x ray and NMR revealed sequence-dependent modulation of the structure of DNA backbone. Here we show that the resulting modulation of the DNA surface charge pattern enables duplexes longer than ~50 base pairs to recognize sequence homology electrostatically at a distance of up to several water layers. This may explain the local recognition observed in pairing of homologous chromosomes and the observed length dependence of homologous recombination.

  8. Pair of Craters

    NASA Technical Reports Server (NTRS)

    2005-01-01

    14 July 2005 This Mars Global Surveyor (MGS) Mars Orbiter Camera (MOC) image shows a 1.5 meters per pixel (5 ft/pixel) view of a pair of small meteor impact craters in the Arena Colles region of Mars, located north of Isidis Planitia.

    Location near: 22.7oN, 278.5oW Image width: width: 3 km (1.9 mi) Illumination from: lower left Season: Northern Autumn

  9. A 0.35 μm sub-ns wake-up time ON-OFF switchable LVDS driver-receiver chip I/O pad pair for rate-dependent power saving in AER bit-serial links.

    PubMed

    Zamarreño-Ramos, Carlos; Serrano-Gotarredona, Teresa; Linares-Barranco, Bernabé

    2012-10-01

    This paper presents a low power switchable current mode driver/receiver I/O pair for high speed serial transmission of asynchronous address event representation (AER) information. The sparse nature of AER packets (also called events) allows driver/receiver bias currents to be switched off to save power. The on/off times must be lower than the bit time to minimize the latency introduced by the switching mechanism. Using this technique, the link power consumption can be scaled down with the event rate without compromising the maximum system throughput. The proposed technique has been implemented on a typical push/pull low voltage differential signaling (LVDS) circuit, but it can easily be extended to other widely used current mode standards, such as current mode logic (CML) or low-voltage positive emitter-coupled logic (LVPECL). A proof of concept prototype has been fabricated in 0.35 μm CMOS incorporating the proposed driver/receiver pair along with a previously reported switchable serializer/deserializer scheme. At a 500 Mbps bit rate, the maximum event rate is 11 Mevent/s for 32-bit events. In this situation, current consumption is 7.5 mA and 9.6 mA for the driver and receiver, respectively, while differential voltage amplitude is ±300 mV. However, if event rate is lower than 20-30 Kevent/s, current consumption has a floor of 270 μA for the driver and 570 μA for the receiver. The measured ON/OFF switching times are in the order of 1 ns. The serial link could be operated at up to 710 Mbps bit rate, resulting in a maximum 32-bit event rate of 15 Mevent/s . This is the same peak event rate as that obtained with the same SerDes circuits and a non-switched driver/receiver pair.

  10. Flight Control Role in RLV Configuration Development

    NASA Technical Reports Server (NTRS)

    Youssef, Hussein; Lee, Howard; Chowdhry, Rajiv; Cotting, Chris

    2000-01-01

    A new optimization technique was used to aide in the selection of aerodynamic surfaces and Thrust Vectoring Control (TVC) based on maximizing control margin during ascent and entry portions of the trajectory. In order to meet the mass fraction requirement of RLV (Reusable Launch Vehicle), every substructure needed to be carefully designed to minimize the dry mass. The trajectory was designed to deliver the payload required for each mission subject to thermal and structural constraints. At each point on the trajectory the angle of attack and Mach number pair was used to calculate the control power required to trim and to stabilize the vehicle. The new optimization technique was based on finding the configuration that minimizes the control power peaks along the entire trajectory.

  11. Type III burst pair

    NASA Astrophysics Data System (ADS)

    Ning, Zongjun; Fu, Qijun; Lu, Quankang

    2000-05-01

    We present a special solar radio burst detected on 5 January 1994 using the multi-channel (50) spectrometer (1.0-2.0 GHz) of the Beijing Astronomical Observatory (BAO). Sadly, the whole event could not be recorded since it had a broader bandwidth than the limit range of the instrument. The important part was obtained, however. The event is composed of a normal drift type III burst on the lower frequency side and a reverse drift type III burst appearing almost simultaneously on the high side. We call the burst type III a burst pair. It is a typical characteristic of two type III bursts that they are morphologically symmetric about some frequency from 1.64 GHz to 1.78 GHz on the dynamic spectra records, which indicates that there are two different electron beams from the same acceleration region travelling simultaneously in opposite directions (upward and downward). A magnetic reconnection mode is a nice interpretation of type III burst pair since the plasma beta β~=0.01 is much less than 1 and the beams have velocity of about 1.07×10^8 cm s^-1 after leaving the reconnection region if we assume that the ambient magnetic field strength is about 100 G.

  12. Type III burst pair.

    NASA Astrophysics Data System (ADS)

    Zongjun, Ning; Fu, Qijun; Quankang, Lu

    2000-05-01

    Presents a special solar radio burst detected on 5 January 1994 using the multi-channel (50) spectrometer (1.0 - 2.0 GHz) of the Beijing Astronomical Observatory. Sadly, the whole event could not be recorded since it had a broader bandwidth than the limit range of the instrument. The important part was obtained, however. The event is composed of a normal drift type III burst on the lower frequency side and a reverse drift type III burst appearing almost simultaneously on the high side. The authors call the burst type III a burst pair. It is a typical characteristic of two type III bursts that they are morphologically symmetric about some frequency from 1.64 GHz to 1.78 GHz on the dynamic spectra records, which indicates that there are two different electron beams from the same acceleration region travelling simultaneously in opposite directions (upward and downward). A magnetic reconnection mode is an interpretation of type III burst pair.

  13. Rosette Central Configurations, Degenerate Central Configurations and Bifurcations

    NASA Astrophysics Data System (ADS)

    Lei, J.; Santoprete, M.

    2006-03-01

    In this paper we find a class of new degenerate central configurations and bifurcations in the Newtonian n-body problem. In particular we analyze the Rosette central configurations, namely a coplanar configuration where n particles of mass m 1 lie at the vertices of a regular n-gon, n particles of mass m 2 lie at the vertices of another n-gon concentric with the first, but rotated of an angle π / n, and an additional particle of mass m 0 lies at the center of mass of the system. This system admits two mass parameters μ = m 0/ m 1 and ɛ = m 2/ m 1. We show that, as μ varies, if n > 3, there is a degenerate central configuration and a bifurcation for every ɛ > 0, while if n = 3 there is a bifurcation only for some values of ɛ.

  14. Configuration space Faddeev calculations

    SciTech Connect

    Payne, G.L.; Klink, W.H.; Polyzou, W.N.

    1989-01-01

    The detailed study of few-body systems provides one of the most effective means for studying nuclear physics at subnucleon distance scales. For few-body systems the model equations can be solved numerically with errors less than the experimental uncertainties. We have used such systems to investigate the size of relativistic effects, the role of meson-exchange currents, and the importance of quark degrees of freedom in the nucleus. Complete calculations for momentum-dependent potentials have been performed, and the properties of the three-body bound state for these potentials have been studied. Few-body calculations of the electromagnetic form factors of the deuteron and pion have been carried out using a front-form formulation of relativistic quantum mechanics. The decomposition of the operators transforming convariantly under the Poincare group into kinematical and dynamical parts has been studies. New ways for constructing interactions between particles, as well as interactions which lead to the production of particles, have been constructed in the context of a relativistic quantum mechanics. To compute scattering amplitudes in a nonperturbative way, classes of operators have been generated out of which the phase operator may be constructed. Finally, we have worked out procedures for computing Clebsch-Gordan and Racah coefficients on a computer, as well as giving procedures for dealing with the multiplicity problem.

  15. Viscous Design of TCA Configuration

    NASA Technical Reports Server (NTRS)

    Krist, Steven E.; Bauer, Steven X. S.; Campbell, Richard L.

    1999-01-01

    The goal in this effort is to redesign the baseline TCA configuration for improved performance at both supersonic and transonic cruise. Viscous analyses are conducted with OVERFLOW, a Navier-Stokes code for overset grids, using PEGSUS to compute the interpolations between overset grids. Viscous designs are conducted with OVERDISC, a script which couples OVERFLOW with the Constrained Direct Iterative Surface Curvature (CDISC) inverse design method. The successful execution of any computational fluid dynamics (CFD) based aerodynamic design method for complex configurations requires an efficient method for regenerating the computational grids to account for modifications to the configuration shape. The first section of this presentation deals with the automated regridding procedure used to generate overset grids for the fuselage/wing/diverter/nacelle configurations analysed in this effort. The second section outlines the procedures utilized to conduct OVERDISC inverse designs. The third section briefly covers the work conducted by Dick Campbell, in which a dual-point design at Mach 2.4 and 0.9 was attempted using OVERDISC; the initial configuration from which this design effort was started is an early version of the optimized shape for the TCA configuration developed by the Boeing Commercial Airplane Group (BCAG), which eventually evolved into the NCV design. The final section presents results from application of the Natural Flow Wing design philosophy to the TCA configuration.

  16. Spin polarization transfer by the radical pair mechanism

    SciTech Connect

    Zarea, Mehdi Ratner, Mark A.; Wasielewski, Michael R.

    2015-08-07

    In a three-site representation, we study a spin polarization transfer from radical pair spins to a nearby electron or nuclear spin. The quantum dynamics of the radical pair spins is governed by a constant exchange interaction between the radical pair spins which have different Zeeman frequencies. Radical pair spins can recombine to the singlet ground state or to lower energy triplet states. It is then shown that the coherent dynamics of the radical pair induces spin polarization on the nearby third spin in the presence of a magnetic field. The spin polarization transfer depends on the difference between Zeeman frequencies, the singlet and triplet recombination rates, and on the exchange and dipole-dipole interactions between the different spins. In particular, the sign of the polarization depends on the exchange coupling between radical pair spins and also on the difference between singlet and triplet recombination rate constants.

  17. Spin polarization transfer by the radical pair mechanism.

    PubMed

    Zarea, Mehdi; Ratner, Mark A; Wasielewski, Michael R

    2015-08-07

    In a three-site representation, we study a spin polarization transfer from radical pair spins to a nearby electron or nuclear spin. The quantum dynamics of the radical pair spins is governed by a constant exchange interaction between the radical pair spins which have different Zeeman frequencies. Radical pair spins can recombine to the singlet ground state or to lower energy triplet states. It is then shown that the coherent dynamics of the radical pair induces spin polarization on the nearby third spin in the presence of a magnetic field. The spin polarization transfer depends on the difference between Zeeman frequencies, the singlet and triplet recombination rates, and on the exchange and dipole-dipole interactions between the different spins. In particular, the sign of the polarization depends on the exchange coupling between radical pair spins and also on the difference between singlet and triplet recombination rate constants.

  18. Configurational subdiffusion of peptides: A network study

    SciTech Connect

    Neusius, Thomas; Diadone, Isabella; Sokolov, Igor; Smith, Jeremy C

    2011-01-01

    Molecular dynamics (MD) simulation of linear peptides reveals configurational subdiffusion at equilibrium extending from 10-12 to 10-8 s. Rouse chain and continuous-time random walk models of the subdiffusion are critically discussed. Network approaches to analyzing MD simulations are shown to reproduce the time dependence of the subdiffusive mean squared displacement, which is found to arise from the fractal-like geometry of the accessible volume in the configuration space. Convergence properties of the simulation pertaining to the subdiffusive dynamics are characterized and the effect on the subdiffusive properties of representing the solvent explicitly or implicitly is compared. Non-Markovianity and other factors limiting the range of applicability of the network models are examined.

  19. Green's functions and topological configurations

    NASA Astrophysics Data System (ADS)

    Maas, A.

    There are, among others, currently two important views on the non-perturbative structure of Yang- Mills theory. One is through topological configurations and one is through Green’s functions, in particular their (asymptotic) infrared behavior. Based on both views, various scenarios for confinement, chiral symmetry breaking and other non-perturbative effects have been developed. However, if both views are correct then they can only be different aspects of the same underlying physics, and it must be possible to relate them. After discussing the current status of the understanding of this connection, smeared and cooled configurations in lattice gauge theory are used to determine the properties of Green’s functions in the low-momentum regime. It is found that the qualitative properties are essentially unchanged compared to results on unsmeared configurations. This is also the case when the configurations are smeared sufficiently strongly to reach the almost (anti-)self-dual domain.

  20. Context based configuration management system

    NASA Technical Reports Server (NTRS)

    Gawdiak, Yuri O. (Inventor); Gurram, Mohana M. (Inventor); Maluf, David A. (Inventor); Mederos, Luis A. (Inventor)

    2010-01-01

    A computer-based system for configuring and displaying information on changes in, and present status of, a collection of events associated with a project. Classes of icons for decision events, configurations and feedback mechanisms, and time lines (sequential and/or simultaneous) for related events are displayed. Metadata for each icon in each class is displayed by choosing and activating the corresponding icon. Access control (viewing, reading, writing, editing, deleting, etc.) is optionally imposed for metadata and other displayed information.

  1. Space Station reference configuration description

    NASA Technical Reports Server (NTRS)

    1984-01-01

    The data generated by the Space Station Program Skunk Works over a period of 4 months which supports the definition of a Space Station reference configuration is documented. The data were generated to meet these objectives: (1) provide a focal point for the definition and assessment of program requirements; (2) establish a basis for estimating program cost; and (3) define a reference configuration in sufficient detail to allow its inclusion in the definition phase Request for Proposal (RFP).

  2. Hard photodisintegration of a proton pair

    NASA Astrophysics Data System (ADS)

    Pomerantz, I.; Bubis, N.; Allada, K.; Beck, A.; Beck, S.; Berman, B. L.; Boeglin, W.; Camsonne, A.; Canan, M.; Chirapatpimol, K.; Cisbani, E.; Cusanno, F.; de Jager, C. W.; Dutta, C.; Garibaldi, F.; Geagla, O.; Gilman, R.; Glister, J.; Higinbotham, D. W.; Jiang, X.; Katramatou, A. T.; Khrosinkova, E.; Lee, B. W.; LeRose, J. J.; Lindgren, R.; McCullough, E.; Meekins, D.; Michaels, R.; Moffit, B.; Petratos, G. G.; Piasetzky, E.; Qian, X.; Qiang, Y.; Rodriguez, I.; Ron, G.; Saha, A.; Sarty, A. J.; Sawatzky, B.; Schulte, E.; Shneor, R.; Sparveris, N.; Subedi, R.; Strauch, S.; Sulkosky, V.; Wang, Y.; Wojtsekhowski, B.; Yan, X.; Yao, H.; Zhan, X.; Zheng, X.

    2010-02-01

    We present a study of high energy photodisintegration of proton-pairs through the γ+He3→p+p+n channel. Photon energies, Eγ, from 0.8 to 4.7 GeV were used in kinematics corresponding to a proton pair with high relative momentum and a neutron nearly at rest. The s scaling of the cross section, as predicted by the constituent counting rule for two nucleon photodisintegration, was observed for the first time. The onset of the scaling is at a higher energy and the cross section is significantly lower than for deuteron (pn pair) photodisintegration. For Eγ below the scaling region, the scaled cross section was found to present a strong energy-dependent structure not observed in deuteron photodisintegration.

  3. Hard Photodisintegration of a Proton Pair

    DOE PAGES

    Pomerantz, Ishay; Bubis, Nathaniel; Allada, Kalyan; ...

    2010-01-08

    We present the first study of high energy photodisintegration of proton-pairs through the gamma + 3He -> p+p+n channel. Photon energies from 0.8 to 4.7 GeV were used in kinematics corresponding to a proton pair with high relative momentum and a neutron nearly at rest. An s^{-11} scaling of the cross section was observed, as predicted by the constituent counting rule. The onset of the scaling is at a higher energy and the cross section is significantly lower then for pn pair photodisintegration. For photon energies below the scaling region, the scaled cross section was found to present a strongmore » energy-dependent structure not observed in deuteron photodisintegration.« less

  4. Prospective very young asteroid pairs

    NASA Astrophysics Data System (ADS)

    Galád, A.; Vokrouhlický, D.; Zizka, J.

    2014-07-01

    Several tens of asteroid pairs can be discerned from the background main-belt asteroids. The majority of them are thought to have formed within only the last few 10^6 yr. The youngest recognized pairs have formed more than ≈ 10 kyr ago. As some details of pair formation are still not understood well, the study of young pairs is of great importance. It is mainly because the conditions at the time of the pair formation could be deduced much more reliably for young pairs. For example, space weathering on the surfaces of the components, or changes in their rotational properties (in spin rates, tumbling, coordinates of rotational pole) could be negligible since the formation of young pairs. Also, possible strong perturbations by main-belt bodies on pair formation can be reliably studied only for extremely young pairs. Some pairs can quickly blend in with the background asteroids, so even the frequency of asteroid pair formation could be determined more reliably based on young pairs (though only after a statistically significant sample is at disposal). In our regular search for young pairs in the growing asteroid database, only multiopposition asteroids with very similar orbital and proper elements are investigated. Every pair component is represented by a number of clones within orbital uncertainties and drifting in semimajor axis due to the Yarkovsky effect. We found that, if the previously unrecognized pairs (87887) 2000 SS_{286} - 2002 AT_{49} and (355258) 2007 LY_{4} - 2013AF_{40} formed at the recent very close approach of their components, they could become the youngest known pairs. In both cases, the relative encounter velocities of the components were only ˜ 0.1 m s^{-1}. However, the minimum distances between some clones are too large and a few clones of the latter pair did not encounter recently (within ≈ 10 kyr). The age of some prospective young pairs cannot be determined reliably without improved orbital properties (e.g., the second component of a pair

  5. Multiprocessor switch with selective pairing

    DOEpatents

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

    2014-03-11

    System, method and computer program product for a multiprocessing system to offer 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). Each paired microprocessor or processor cores that provide one highly reliable thread for high-reliability connect with a system components such as a memory "nest" (or memory hierarchy), an optional system controller, and optional interrupt controller, optional I/O or peripheral devices, etc. The memory nest is attached to a selective pairing facility via a switch or a bus

  6. Stability of ideal MHD configurations. I. Realizing the generality of the G operator

    NASA Astrophysics Data System (ADS)

    Keppens, R.; Demaerel, T.

    2016-12-01

    A field theoretical approach, applied to the time-reversible system described by the ideal magnetohydrodynamic (MHD) equations, exposes the full generality of MHD spectral theory. MHD spectral theory, which classified waves and instabilities of static or stationary, usually axisymmetric or translationally symmetric configurations, actually governs the stability of flowing, (self-)gravitating, single fluid descriptions of nonlinear, time-dependent idealized plasmas, and this at any time during their nonlinear evolution. At the core of this theory is a self-adjoint operator G , discovered by Frieman and Rotenberg [Rev. Mod. Phys. 32, 898 (1960)] in its application to stationary (i.e., time-independent) plasma states. This Frieman-Rotenberg operator dictates the acceleration identified by a Lagrangian displacement field ξ , which connects two ideal MHD states in four-dimensional space-time that share initial conditions for density, entropy, and magnetic field. The governing equation reads /d 2 ξ d t 2 = G [ ξ ] , as first noted by Cotsaftis and Newcomb [Nucl. Fusion, Suppl. Part 2, 447 and 451 (1962)]. The time derivatives at left are to be taken in the Lagrangian way, i.e., moving with the flow v. Physically realizable displacements must have finite energy, corresponding to being square integrable in the Hilbert space of displacements equipped with an inner product rule, for which the G operator is self-adjoint. The acceleration in the left-hand side features the Doppler-Coriolis operator v . ∇ , which is known to become an antisymmetric operator when restricting attention to stationary equilibria. Here, we present all derivations needed to get to these insights and connect results throughout the literature. A first illustration elucidates what can happen when self-gravity is incorporated and presents aspects that have been overlooked even in simple uniform media. Ideal MHD flows, as well as Euler flows, have essentially 6 + 1 wave types, where the 6 wave modes

  7. Experimental many-pairs nonlocality

    NASA Astrophysics Data System (ADS)

    Poh, Hou Shun; Cerè, Alessandro; Bancal, Jean-Daniel; Cai, Yu; Sangouard, Nicolas; Scarani, Valerio; Kurtsiefer, Christian

    2017-08-01

    Collective measurements on large quantum systems together with a majority voting strategy can lead to a violation of the Clauser-Horne-Shimony-Holt Bell inequality. In the presence of many entangled pairs, this violation decreases quickly with the number of pairs and vanishes for some critical pair number that is a function of the noise present in the system. Here we show that a different binning strategy can lead to a more substantial Bell violation when the noise is sufficiently small. Given the relation between the critical pair number and the source noise, we then present an experiment where the critical pair number is used to quantify the quality of a high visibility photon pair source. Our results demonstrate nonlocal correlations using collective measurements operating on clusters of more than 40 photon pairs.

  8. Measuring 3D point configurations in pictorial space

    PubMed Central

    Wagemans, Johan; van Doorn, Andrea J; Koenderink, Jan J

    2011-01-01

    We propose a novel method to probe the depth structure of the pictorial space evoked by paintings. The method involves an exocentric pointing paradigm that allows one to find the slope of the geodesic connection between any pair of points in pictorial space. Since the locations of the points in the picture plane are known, this immediately yields the depth difference between the points. A set of depth differences between all pairs of points from an N-point (N > 2) configuration then yields the configuration in depth up to an arbitrary depth offset. Since an N-point configuration implies N(N−1) (ordered) pairs, the number of observations typically far exceeds the number of inferred depths. This yields a powerful check on the geometrical consistency of the results. We report that the remaining inconsistencies are fully accounted for by the spread encountered in repeated observations. This implies that the concept of ‘pictorial space’ indeed has an empirical significance. The method is analyzed and empirically verified in considerable detail. We report large quantitative interobserver differences, though the results of all observers agree modulo a certain affine transformation that describes the basic cue ambiguities. This is expected on the basis of a formal analysis of monocular optical structure. The method will prove useful in a variety of potential applications. PMID:23145227

  9. Polymerization by classical and frustrated Lewis pairs.

    PubMed

    Chen, Eugene Y-X

    2013-01-01

    Main-group classical and frustrated Lewis pairs (CLPs and FLPs) comprising strong Lewis acids (LAs) and strong Lewis bases (LBs) are highly active for polymerization of conjugated polar alkenes, affording typically high molecular weight polymers with relatively narrow molecular weight distributions. Especially effective systems are the Lewis pairs (LPs) consisting of the strong LA Al(C6F5)3 and strong LBs, such as achiral phosphines and chiral chelating diphosphines, N-heterocyclic carbenes, and phosphazene superbases, for polymerization of methacrylates and acrylamides as well as renewable α-methylene-γ-butyrolactones. Chain initiation involves cooperative addition of LPs to the monomer to generate zwitterionic active species, and chain propagation proceeds via a bimetallic, activated-monomer addition mechanism. Transition metal nucleophile/electrophile pairs comprising neutral metallocene bis(ester enolate)s and strong LAs E(C6F5)3 (E = Al, B) generate two drastically different polymerization systems, depending on the LA. With E = Al, catalyst activation and chain initiating events lead to dually active ion-pairs, thereby effecting ion-pairing polymerization that affords polymers with unique stereo-multiblock microstructures. With E = B, on the other hand, the FLP-induced catalyst activation generates metallacyclic cations paired with the hydridoborate anion [HB(C6F5)3](-); uniquely, such ion-pairs effect catalytic polymerization of conjugated polar alkenes by an H-shuttling mechanism, with the cation catalyzing chain growth and the anion promoting chain transfer by shuttling the hydride between the cation and anion centers through the neutral borane.

  10. Configural response learning: the acquisition of a nonpredictive motor skill.

    PubMed

    Hazeltine, Eliot; Aparicio, Paul; Weinstein, Andrea; Ivry, Richard B

    2007-12-01

    This study examined the representational nature of configural response learning using a task that required simultaneous keypresses with 2 or 3 fingers, similar to the production of chords on the piano. If the benefits of learning are related to the retrieval of individual stimulus-response mappings, performance should depend on the frequencies of the individual responses forming each chord. Alternatively, learning may involve the encoding of configural information concerning the relationship between the chord elements. In Experiment 1, training was restricted to a subset of the 120 possible 3-element chords. Probe blocks included the practiced chords, chords composed of novel configurations of practiced elements (reconfigured), and chords that contained a new element (new). Practiced chords were performed faster than reconfigured chords, indicating learning involves the encoding of configural information. Experiment 2 showed that learning was not restricted to configurations within each hand. Experiments 3 and 4 demonstrated that learning was largely response based.

  11. Stereo Pair, Honolulu, Oahu

    NASA Technical Reports Server (NTRS)

    2000-01-01

    Honolulu, on the island of Oahu, is a large and growing urban area. This stereoscopic image pair, combining a Landsat image with topography measured by the Shuttle Radar Topography Mission (SRTM), shows how topography controls the urban pattern. This color image can be viewed in 3-D by viewing the left image with the right eye and the right image with the left eye (cross-eyed viewing), or by downloading and printing the image pair, and viewing them with a stereoscope.

    Features of interest in this scene include Diamond Head (an extinct volcano near the bottom of the image), Waikiki Beach (just above Diamond Head), the Punchbowl National Cemetary (another extinct volcano, near the image center), downtown Honolulu and Honolulu harbor (image left-center), and offshore reef patterns. The slopes of the Koolau mountain range are seen in the right half of the image. Clouds commonly hang above ridges and peaks of the Hawaiian Islands, but in this synthesized stereo rendition appear draped directly on the mountains. The clouds are actually about 1000 meters (3300 feet) above sea level.

    This stereoscopic image pair was generated using topographic data from the Shuttle Radar Topography Mission, combined with a Landsat 7 Thematic Mapper image collected at the same time as the SRTM flight. The topography data were used to create two differing perspectives, one for each eye. When stereoscopically merged, the result is a vertically exaggerated view of the Earth's surface in its full three dimensions. The United States Geological Survey's Earth Resources Observations Systems (EROS) Data Center, Sioux Falls, South Dakota, provided the Landsat data.

    The Shuttle Radar Topography Mission (SRTM), launched on February 11, 2000, used the same radar instrument that comprised the Spaceborne Imaging Radar-C/X-Band Synthetic Aperture Radar (SIR-C/X-SAR) that flew twice on the Space Shuttle Endeavour in 1994. The mission was designed to collect three-dimensional measurements of the

  12. Stereo Pair, Pasadena, California

    NASA Technical Reports Server (NTRS)

    2000-01-01

    This stereoscopic image pair is a perspective view that shows the western part of the city of Pasadena, California, looking north toward the San Gabriel Mountains. Portions of the cities of Altadena and La Canada Flintridge are also shown. The cluster of large buildings left of center, at the base of the mountains, is the Jet Propulsion Laboratory. This image shows the power of combining data from different sources to create planning tools to study problems that affect large urban areas. In addition to the well-known earthquake hazards, Southern California is affected by a natural cycle of fire and mudflows. Data shown in this image can be used to predict both how wildfires spread over the terrain and how mudflows are channeled down the canyons.

    The image was created from three datasets: the Shuttle Radar Topography Mission (SRTM) supplied the elevation, U. S. Geological Survey digital aerial photography provided the image detail, and the Landsat Thematic Mapper provided the color. The United States Geological Survey's Earth Resources Observations Systems (EROS) Data Center, Sioux Falls, South Dakota, provided the Landsat data and the aerial photography. The image can be viewed in 3-D by viewing the left image with the right eye and the right image with the left eye (cross-eyed viewing), or by downloading and printing the image pair, and viewing them with a stereoscope.

    The Shuttle Radar Topography Mission (SRTM), launched on February 11, 2000, used the same radar instrument that comprised the Spaceborne Imaging Radar-C/X-Band Synthetic Aperture Radar (SIR-C/X-SAR) that flew twice on the Space Shuttle Endeavour in 1994. The mission was designed to collect three-dimensional measurements of the Earth's surface. To collect the 3-D data, engineers added a 60-meter-long (200-foot) mast, an additional C-band imaging antenna and improved tracking and navigation devices. The mission is a cooperative project between the National Aeronautics and Space Administration

  13. Stereo Pair, Pasadena, California

    NASA Technical Reports Server (NTRS)

    2000-01-01

    This stereoscopic image pair is a perspective view that shows the western part of the city of Pasadena, California, looking north toward the San Gabriel Mountains. Portions of the cities of Altadena and La Canada Flintridge are also shown. The cluster of large buildings left of center, at the base of the mountains, is the Jet Propulsion Laboratory. This image shows the power of combining data from different sources to create planning tools to study problems that affect large urban areas. In addition to the well-known earthquake hazards, Southern California is affected by a natural cycle of fire and mudflows. Data shown in this image can be used to predict both how wildfires spread over the terrain and how mudflows are channeled down the canyons.

    The image was created from three datasets: the Shuttle Radar Topography Mission (SRTM) supplied the elevation, U. S. Geological Survey digital aerial photography provided the image detail, and the Landsat Thematic Mapper provided the color. The United States Geological Survey's Earth Resources Observations Systems (EROS) Data Center, Sioux Falls, South Dakota, provided the Landsat data and the aerial photography. The image can be viewed in 3-D by viewing the left image with the right eye and the right image with the left eye (cross-eyed viewing), or by downloading and printing the image pair, and viewing them with a stereoscope.

    The Shuttle Radar Topography Mission (SRTM), launched on February 11, 2000, used the same radar instrument that comprised the Spaceborne Imaging Radar-C/X-Band Synthetic Aperture Radar (SIR-C/X-SAR) that flew twice on the Space Shuttle Endeavour in 1994. The mission was designed to collect three-dimensional measurements of the Earth's surface. To collect the 3-D data, engineers added a 60-meter-long (200-foot) mast, an additional C-band imaging antenna and improved tracking and navigation devices. The mission is a cooperative project between the National Aeronautics and Space Administration

  14. A cytogenetic method for stacking gene pairs in common wheat.

    PubMed

    Thomas, J; Riedel, E; Benabdelmouna, A; Armstrong, K

    2004-10-01

    The potential for non-reciprocal Robertsonian translocations of wheat (Triticum aestivum L.) to assist in the stacking of genes was assessed from a study of their cytological and genetic behaviour. To obtain translocations, a double monosomic (3B+5A; 2n=40=19ii+2i) was crossed reciprocally with a contrasting disomic. Individuals inheriting a broken monosome were identified from the loss of one arm-specific DNA marker coupled with retention of a marker for the opposite arm. No double breaks (potential translocations) were found in 180 cross progeny recovered from pollen of the double monosomic but two instances (loss of 5AL plus 3BS; loss of 5AL plus 3BL) were found in 251 progeny recovered from ovules. Meiotic pairing and multi-color genome-specific fluorescence in situ hybridization (mcGISH) showed that each plant with a double break contained one translocated chromosome between the A and B genomes that had rejoined at the centromere and that formed a trivalent (19ii+ liii) in about 83% of PMC. Most trivalents (approximately 92%) aligned at metaphase in a 'V' configuration(alternate disjunction) while the rest aligned in linear 'I'(adjacent disjunction) or ambiguous 'L' configurations. Genetic analysis of a testcross of these 'fusion monosomics' showed that this preferential co-orientation of the trivalent influenced the assortment of the chromosome arms involved. Loci that were located in the hemizygous ends of the 'V' trivalent showed strong quasi-linkage in that most ovules from the female testcross carried relevant DNA markers either from both standard chromosomes or from neither. This shows that, in most cases, the two standard chromosomes assorted to the same pole while the fused monosome segregated to the opposite pole. For heterozygous loci (present both on the fusion monosome and the standard chromosomes) assortment was either independent or showed partial linkage to the hemizygous arm depending on the reported recombination distance from centromere

  15. Reaction of the Co(II)-substrate radical pair catalytic intermediate in coenzyme B12-dependent ethanolamine ammonia-lyase in frozen aqueous solution from 190 to 217 K.

    PubMed

    Zhu, Chen; Warncke, Kurt

    2008-12-15

    The decay kinetics of the aminoethanol-generated Co(II)-substrate radical pair catalytic intermediate in ethanolamine ammonia-lyase from Salmonella typhimurium have been measured on timescales of <10(5) s in frozen aqueous solution from 190 to 217 K. X-band continuous-wave electron paramagnetic resonance (EPR) spectroscopy of the disordered samples has been used to continuously monitor the full radical pair EPR spectrum during progress of the decay after temperature step reaction initiation. The decay to a diamagnetic state is complete and no paramagnetic intermediate states are detected. The decay exhibits three kinetic regimes in the measured temperature range, as follows. i), Low temperature range, 190 < or = T < or = 207 K: the decay is biexponential with constant fast (0.57 +/- 0.04) and slow (0.43 +/- 0.04) phase amplitudes. ii), Transition temperature range, 207 < T < 214 K: the amplitude of the slow phase decreases to zero with a compensatory rise in the fast phase amplitude, with increasing temperature. iii), High temperature range, T > or = 214 K: the decay is monoexponential. The observed first-order rate constants for the monoexponential (k(obs,m)) and the fast phase of the biexponential decay (k(obs,f)) adhere to the same linear relation on an lnk versus T(-1) (Arrhenius) plot. Thus, k(obs,m) and k(obs,f) correspond to the same apparent Arrhenius prefactor and activation energy (logA(app,f) (s(-1)) = 13.0, E(a,app,f) = 15.0 kcal/mol), and therefore, a common decay mechanism. We propose that k(obs,m) and k(obs,f) represent the native, forward reaction of the substrate through the radical rearrangement step. The slow phase rate constant (k(obs,s)) for 190 < or = T < or = 207 K obeys a different linear Arrhenius relation (logA(app,s) (s(-1)) = 13.9, E(a,app,s) = 16.6 kcal/mol). In the transition temperature range, k(obs,s) displays a super-Arrhenius increase with increasing temperature. The change in E(a,app,s) with temperature and the narrow range over

  16. Pairing interaction and superconductivity in oxides and hydrides

    NASA Astrophysics Data System (ADS)

    Kulik, I. O.

    1990-05-01

    The existence of a universal mechanism of pairing between holes in electronegative metals is demonstrated. The pairing force arises as a consequence of orbital size dependence upon its filling and is characteristic for electronegative metals with moderate overlap between hole orbitals. This mechanism will not operate at very strong or very weak overlap regimes.

  17. Electron Pairing, Repulsion, and Correlation: A Simplistic Approach

    ERIC Educational Resources Information Center

    Olsson, Lars-Fride; Kloo, Lars

    2004-01-01

    The interplay between a nucleus and an electron pair is explained through a basic application of an electrostatic and balanced model to determine the correlated and repulsive movements of the electron pair. The stable correlation depends on the positive charge produced by the combined force, which in turn establishes a negative potential energy.

  18. Electron Pairing, Repulsion, and Correlation: A Simplistic Approach

    ERIC Educational Resources Information Center

    Olsson, Lars-Fride; Kloo, Lars

    2004-01-01

    The interplay between a nucleus and an electron pair is explained through a basic application of an electrostatic and balanced model to determine the correlated and repulsive movements of the electron pair. The stable correlation depends on the positive charge produced by the combined force, which in turn establishes a negative potential energy.

  19. Pygmy stars: first pair.

    PubMed

    Zwicky, F

    1966-07-01

    The binary LP 101-15/16 having the proper motion of 1.62 seconds of arc per year has been studied with the prime-focus spectrograph of the 200-inch (508 cm) telescope. Indications are that LP 101-15/16 is the first pair of pygmy stars ever discovered. One of its components, LP 101-16, is probably a blue pygmy star which is at least four magnitudes fainter than the ordinary white dwarfs. Also, two of the Balmer lines in absorption appear to be displaced toward the red by amounts which indicate the existence of an Einstein gravitational red shift corresponding to about 1000 km sec-1. On the other hand LP 101-15 is red and shows an entirely new type of spectrum, which suggests that it may be a first representative of a type of red pygmy star which is 2.5 magnitudes fainter than the M-type dwarf stars of the main sequence.

  20. Monosaccharide-NAIM derivatives for D-, L-configurational analysis.

    PubMed

    Lin, Chunchi; Kuo, Chien-Yuan; Liao, Kuo-Shiang; Yang, Wen-Bin

    2011-01-17

    The D-, L-enantiomeric pairs of common monosaccharides (xylose, ribose, rhamnose, arabinose, fucose, glucose, mannose, galactose, N-acetylgalactosamine, glucuronic acid and galacturonic acid) were derivatized with 2,3-naphthalenediamine to form the corresponding D-, L-aldo-NAIM derivatives. A simple and facile capillary electrophoretic method was established for sugar composition analysis by simultaneously determining the migration times of these aldo-NAIMs using borate buffer at high pH (100 mM, pH 9.0). The methodology is also applicable to sialic acid (ketose monosaccharides). The quantitation level of the proposed method was in the 10~500 ppm range and the LOD was 1 ppm. The enantioseparation of D, L pairs of aldo-NAIMs were also achieved by using modified sulfated-α-cyclodextrin as the chiral selector in phosphate buffer (300 mM, pH 3.0). In addition, the combination by reductive amination of amino-aldo-NAIM agent and D-, L-enantiomeric pairs of monosaccharides formed a diastereomeric pair for saccharide configuration analysis. Aldo-NAIM derivatives are thus shown to be rapid and efficient agents for analyzing saccharide compositions and configurations with good linearity and short analysis times via capillary electrophoresis.

  1. Particle-number conserving analysis for the systematics of high-K pair-broken bands in Hf and Lu isotopes (170⩽A⩽178)

    NASA Astrophysics Data System (ADS)

    Zhang, Z. H.; Lei, Y. A.; Zeng, J. Y.

    2009-09-01

    Within the framework of the particle-number conserving (PNC) formalism, one-quasiparticle and low-lying high-K pair-broken (multiquasiparticle) bands systematically observed in Hf and Lu isotopes (170⩽A⩽178) are analyzed consistently. The PNC method deals with the cranked shell model with pairing interaction, in which the Pauli blocking effects are exactly accounted for, and the pairing interaction strength is determined by the experimental odd-even difference in binding energies. With an appropriate Nilsson level scheme that best fits the experimental bandhead energies of the one-quasiparticle bands, the experimental moments of inertia (MOIs) of these one-quasiparticle and multiquasiparticle bands (including configuration and frequency dependences, signature splitting, etc.) can be well reproduced without any additional free parameter. In most cases, the PNC formalism supports the configuration assignments in earlier works. the PNC calculation also reveals that the experimental systematics of low-lying high-K pair-broken bands in Hf and Lu isotopes are intimately related to the subshell effects near the Fermi surfaces of both protons and neutrons.

  2. Carrier-type-dependent thermoelectric response of the superconductor-normal-metal-superconductor configuration in a C-shaped polycrystalline BixPb1-xSr2CaCu2Oy sample

    NASA Astrophysics Data System (ADS)

    Gridin, Vladimir V.; Sergeenkov, Sergei A.; Doyle, Richard A.; de Villiers, Patrick; Ausloos, Marcel

    1993-06-01

    Two cuts were inserted at 90° to each other into a ring-shaped sample of BixPb1-xSr2CaCu2Oy. The first cut lay parallel to the applied temperature gradient serving to define a vertical symmetry axis. The second cut lay in the middle of the right wing, perpendicular to the symmetry axis, completely interrupting the passage of supercurrents in this wing. The passage of any normal component of current density was made possible, however, by filling up the cut with a metal that does not show any superconducting properties in the vicinity of 110 K. The carrier type of this normal-metal insert was alternatively chosen to be predominantly holelike (an In insert) or electronlike (Ag paste supporting a 70-Å-thick Au strip). The left wing was left as sintered. Thermal voltages resulting from the same temperature gradient acting on both continuous and normal-metal-filled halves of the sample were detected as a function of temperature around the superconducting transition at about 109 K. Comparing the difference between the thermopowers of the two halves, ΔS, we calculate the Fermi energy of our superconducting material. ΔS was found to be positive and negative for the h- and e-type carriers of the normal-metal insert, respectively. Relating ΔS to the transport entropy, Δσ, via the carrier charge, q, by ΔS=Δσ/q, we also account for the carrier-sign dependence of ΔS.

  3. Structure of chymopapain M the late-eluted chymopapain deduced by comparative modelling techniques and active-centre characteristics determined by pH-dependent kinetics of catalysis and reactions with time-dependent inhibitors: the Cys-25/His-159 ion-pair is insufficient for catalytic competence in both chymopapain M and papain.

    PubMed

    Thomas, M P; Topham, C M; Kowlessur, D; Mellor, G W; Thomas, E W; Whitford, D; Brocklehurst, K

    1994-06-15

    ionizations with pKa values 3.4, 4.3 and 5.6. The pH-dependences of kcat./Km for the hydrolysis of N-acetyl-L-Phe-Gly-4-nitroanilide at 25.0 degrees C and I0.1 M catalysed by chymopapain M and papain were determined. For both enzymes, little catalytic activity (5-7% of the maximal) develops consequent on formation of the catalytic site Cys-S-/His-Im+H ion-pair state (across pKa 3.4 for both enzymes). For papain, full expression of Kcat./Km for the uncharged substrate requires only the additional hydronic dissociation with pKa 4.2. By contrast, full expression of kcat./Km for chymopapain M requires additional hydronic dissociation with pKa values of 4.3 and 5.6.(ABSTRACT TRUNCATED AT 400 WORDS)

  4. CMS Configuration Editor: GUI based application for user analysis job

    NASA Astrophysics Data System (ADS)

    de Cosa, A.

    2011-12-01

    We present the user interface and the software architecture of the Configuration Editor for the CMS experiment. The analysis workflow is organized in a modular way integrated within the CMS framework that organizes in a flexible way user analysis code. The Python scripting language is adopted to define the job configuration that drives the analysis workflow. It could be a challenging task for users, especially for newcomers, to develop analysis jobs managing the configuration of many required modules. For this reason a graphical tool has been conceived in order to edit and inspect configuration files. A set of common analysis tools defined in the CMS Physics Analysis Toolkit (PAT) can be steered and configured using the Config Editor. A user-defined analysis workflow can be produced starting from a standard configuration file, applying and configuring PAT tools according to the specific user requirements. CMS users can adopt this tool, the Config Editor, to create their analysis visualizing in real time which are the effects of their actions. They can visualize the structure of their configuration, look at the modules included in the workflow, inspect the dependences existing among the modules and check the data flow. They can visualize at which values parameters are set and change them according to what is required by their analysis task. The integration of common tools in the GUI needed to adopt an object-oriented structure in the Python definition of the PAT tools and the definition of a layer of abstraction from which all PAT tools inherit.

  5. Turbulent optimization of toroidal configurations

    NASA Astrophysics Data System (ADS)

    Mynick, H.; Xanthopoulos, P.; Faber, B.; Lucia, M.; Rorvig, M.; Talmadge, J. N.

    2014-09-01

    Recent progress in ‘turbulent optimization’ of toroidal configurations is described, using a method recently developed for evolving such configurations to ones having reduced turbulent transport. The method uses the GENE gyrokinetic code to compute the radial heat flux Qgk, and the STELLOPT optimization code with a theory-based ‘proxy’ figure of merit Qpr to stand in for Qgk for computational speed. Improved expressions for Qpr have been developed, involving further geometric quantities beyond those in the original proxy, which can also be used as ‘control knobs’ to reduce Qgk. Use of a global search algorithm has led to the discovery of turbulent-optimized configurations not found by the standard, local algorithm usually employed, as has use of a mapping capability which STELLOPT has been extended to provide, of figures of merit over the search space.

  6. Territory configuration moderates the frequency of extra-group mating in superb fairy-wrens.

    PubMed

    Bain, Glen C; Hall, Michelle L; Mulder, Raoul A

    2014-11-01

    The frequency of extra-pair paternity (EPP) in socially monogamous birds varies substantially between and within species, but ecological drivers of this variation remain poorly understood. Habitat configuration could influence EPP by moderating access to extra-pair mates, because species occupying territories in a clustered 'honeycomb' configuration have a larger pool of potential extra-group mates in their immediate neighbourhood than those living in linearly arranged territories (e.g. along narrow strips of riparian or fragmented habitat). We exploited variation in the spatial arrangement of territories due to anthropogenic modification of habitat of the cooperatively breeding superb fairy-wren Malurus cyaneus to test whether habitat configuration influenced the frequency of EPP. In this species, most paternity is obtained by males outside the social group [extra-group paternity (EGP)]. We found that the frequency of EGP among groups living in linear strips of roadside vegetation (41% of 44 offspring) was lower than it was for groups living in clustered territories within continuous habitat (59% of 70 offspring). Differences in group size and pair relatedness did not explain differences in EGP associated with territory configuration, although the frequency of EGP was negatively correlated with pair relatedness. Our finding suggests that territory configuration can influence rates of EGP and that anthropogenic habitat fragmentation has the potential to limit access to extra-pair mates, affecting mating systems and ultimately fitness. © 2014 John Wiley & Sons Ltd.

  7. Configurable silicon photonic crystal waveguides

    SciTech Connect

    Prorok, Stefan; Petrov, Alexander; Eich, Manfred; Luo, Jingdong; Jen, Alex K.-Y.

    2013-12-23

    In this Letter, we demonstrate that the mode cut off of a photonic crystal waveguide can be trimmed with high accuracy by electron beam bleaching of a chromophore doped polymer cladding. Using this method, configurable waveguides are realized, which allow for spatially resolved changes of the photonic crystal's effective lattice constant as small as 7.6 pm. We show three different examples how to take advantage of configurable photonic crystal waveguides: Shifting of the complete transmission spectrum, definition of cavities with high quality factor, and tuning of existing cavities.

  8. Electronic Configuration of Yb Compounds

    SciTech Connect

    Temmerman, W.M.; Szotek, Z.; Svane, A.; Strange, P.; Winter, H.; Delin, A.; Johansson, B.; Eriksson, O.; Fast, L.; Wills, J.M.

    1999-11-01

    The total energy differences between divalent and trivalent configurations of Yb ions in a number of Yb compounds are studied. Two different band theoretical methods, which differ in the treatment of the localized f electrons, are used. The results show that in all Yb compounds the valence energy differences are equal to the energy needed to localize an f electron. These valence energy differences correlate with the number of f electrons hybridizing with the conduction bands in the trivalent configuration. For divalent YbS, the pressure induced f -electron delocalization implies an intermediate valency, as also indicated by experiment. {copyright} {ital 1999} {ital The American Physical Society }

  9. SDSS DR2 Merging pairs

    NASA Astrophysics Data System (ADS)

    Allam, S. S.; Tucker, D. L.; SDSS Collaboration

    2004-05-01

    We present and analyze a catalog of 9,000 Merging pairs candidates to g=21 from the imaging data of the Sloan Digital Sky Survey (SDSS) Second Data Release (DR2). Candidates were selected using an automated algorithm (Allam et al. 2004) that is efficient in its selection of galaxy pairs. We highlight possible science applications of such a large photometric sample of merging pais and discuss future improvements, including incorporating magnitudes and pushing to higher redshifts and fainter pairs.

  10. Hamiltonian dynamics on matched pairs

    NASA Astrophysics Data System (ADS)

    Esen, Oğul; Sütlü, Serkan

    2016-08-01

    The cotangent bundle of a matched pair Lie group, and its trivialization, are shown to be a matched pair Lie group. The explicit matched pair decomposition on the trivialized bundle is presented. On the trivialized space, the canonical symplectic two-form and the canonical Poisson bracket are explicitly written. Various symplectic and Poisson reductions are perfomed. The Lie-Poisson bracket is derived. As an example, Lie-Poisson equations on 𝔰𝔩(2, ℂ)∗ are obtained.

  11. A Large-scale Relativistic Configuration-Interaction Calculation for the 4s-4p Transition Energies of Copperlike Heavy Ions

    SciTech Connect

    Cheng, K T; Chen, M H

    2005-06-30

    The 4s-4p transition energies for high-Z copperlike ions are calculated using the relativistic configuration-interaction (RCI) method. These calculations are based on the relativistic no-pair Hamiltonian which includes Coulomb and frequency-dependent, retarded Breit interactions and use B-spline orbitals as basis functions. Mass polarization and quantum electrodynamic (QED) corrections are also calculated. The present RCI energies agree very well with results from the relativistic many-body perturbation theory. With QED corrections included, our total transition energies are in very good agreement with recent high-precision measurements.

  12. Controversies in kidney paired donation.

    PubMed

    Gentry, Sommer E; Montgomery, Robert A; Segev, Dorry L

    2012-07-01

    Kidney paired donation represented 10% of living kidney donation in the United States in 2011. National registries around the world and several separate registries in the United States arrange paired donations, although with significant variations in their practices. Concerns about ethical considerations, clinical advisability, and the quantitative effectiveness of these approaches in paired donation result in these variations. For instance, although donor travel can be burdensome and might discourage paired donation, it was nearly universal until convincing analysis showed that living donor kidneys can sustain many hours of cold ischemia time without adverse consequences. Opinions also differ about whether the last donor in a chain of paired donation transplants initiated by a nondirected donor should donate immediately to someone on the deceased donor wait-list (a domino or closed chain) or should be asked to wait some length of time and donate to start another sequence of paired donations later (an open chain); some argue that asking the donor to donate later may be coercive, and others focus on balancing the probability that the waiting donor withdraws versus the number of additional transplants if the chain can be continued. Other controversies in paired donation include simultaneous versus nonsimultaneous donor operations, whether to enroll compatible pairs, and interactions with desensitization protocols. Efforts to expand public awareness of and participation in paired donation are needed to generate more transplant opportunities.

  13. Pairs of promoter pairs in a web of transcription.

    PubMed

    Kaplan, Craig D

    2016-08-30

    A new analysis has characterized a fundamental building block of complex transcribed loci. Constellations of core promoters can generally be reduced to pairs of divergent transcription units, where the distance between the pairs of transcription units correlates with constraints on genomic context, which in turn contribute to transcript fate.

  14. Pulsational Pair-instability Supernovae

    NASA Astrophysics Data System (ADS)

    Woosley, S. E.

    2017-02-01

    The final evolution of stars in the mass range 70-140 {\\text{}}{M}⊙ is explored. Depending upon their mass loss history and rotation rates, these stars will end their lives as pulsational pair-instability supernovae (PPISN) producing a great variety of observational transients with total durations ranging from weeks to millennia and luminosities from 1041 to over 1044 erg s-1. No nonrotating model radiates more than 5× {10}50 erg of light or has a kinetic energy exceeding 5× {10}51 erg, but greater energies are possible, in principle, in magnetar-powered explosions, which are explored. Many events resemble SNe Ibn, SNe Icn, and SNe IIn, and some potential observational counterparts are mentioned. Some PPISN can exist in a dormant state for extended periods, producing explosions millennia after their first violent pulse. These dormant supernovae contain bright Wolf-Rayet stars, possibly embedded in bright X-ray and radio sources. The relevance of PPISN to supernova impostors like Eta Carinae, to superluminous supernovae, and to sources of gravitational radiation is discussed. No black holes between 52 and 133 {\\text{}}{M}⊙ are expected from stellar evolution in close binaries.

  15. Electron positron pair winds and the Eddington limit

    NASA Technical Reports Server (NTRS)

    Leighly, K. M.; Tsuruta, S.

    1989-01-01

    The dynamics of pair winds in the environment of the central engine of Active Galactic Nuclei (AGN) are investigated assuming super Eddington accretion onto black holes. If the accretion is assumed to be spherically symmetric with the accreting matter occurring in discrete cool blobs, and pairs are produced by a nonthermal mechanism, these pairs are blown out by radiation pressure if the coupling between the pairs and accreting blobs is not complete. The coupling also determines the escaping luminosity. If the maximal coupling constraint is relaxed, then a qualitative argument shows that the classical Eddington limit may be exceeded. When the pairs are considered to be noninteracting particles, the outflow is optically thin. Frame dependent effects are considered. Equations are derived considering pair production in the rest frame of the wind and also in the rest frame of the accreting cool blobs. The hydrodynamic equations are integrated numerically.

  16. A Communication Configuration of AIDS.

    ERIC Educational Resources Information Center

    Hughey, Jim D.

    A study focused on the way that image, knowledge, behavioral intent, and communicative responsiveness are configured for Acquired Immunodeficiency Syndrome (AIDS). The classic model of the adoption process expects that knowledge about a subject will lead to a favorable evaluation of it, which in turn will lead to a decision to act. But the…

  17. Configuration Aerodynamics: Past - Present - Future

    NASA Technical Reports Server (NTRS)

    Wood, Richard M.; Agrawal, Shreekant; Bencze, Daniel P.; Kulfan, Robert M.; Wilson, Douglas L.

    1999-01-01

    The Configuration Aerodynamics (CA) element of the High Speed Research (HSR) program is managed by a joint NASA and Industry team, referred to as the Technology Integration Development (ITD) team. This team is responsible for the development of a broad range of technologies for improved aerodynamic performance and stability and control characteristics at subsonic to supersonic flight conditions. These objectives are pursued through the aggressive use of advanced experimental test techniques and state of the art computational methods. As the HSR program matures and transitions into the next phase the objectives of the Configuration Aerodynamics ITD are being refined to address the drag reduction needs and stability and control requirements of High Speed Civil Transport (HSCT) aircraft. In addition, the experimental and computational tools are being refined and improved to meet these challenges. The presentation will review the work performed within the Configuration Aerodynamics element in 1994 and 1995 and then discuss the plans for the 1996-1998 time period. The final portion of the presentation will review several observations of the HSR program and the design activity within Configuration Aerodynamics.

  18. Configural Processing and Face Viewpoint

    ERIC Educational Resources Information Center

    McKone, Elinor

    2008-01-01

    Configural/holistic processing, a key property of face recognition, has previously been examined only for front views of faces. Here, 6 experiments tested front (0 degree), three-quarter (45 degree), and profile views (90 degree), using composite and peripheral inversion tasks. Results showed an overall disadvantage in identifying profiles. This…

  19. NCCDS configuration management process improvement

    NASA Technical Reports Server (NTRS)

    Shay, Kathy

    1993-01-01

    By concentrating on defining and improving specific Configuration Management (CM) functions, processes, procedures, personnel selection/development, and tools, internal and external customers received improved CM services. Job performance within the section increased in both satisfaction and output. Participation in achieving major improvements has led to the delivery of consistent quality CM products as well as significant decreases in every measured CM metrics category.

  20. Gemcitabine, Pyrrologemcitabine and 2'-Fluoro- 2'-Deoxycytidines: Synthesis, Physical Properties and Impact of Sugar Fluorination on Silver Ion Mediated Base Pairing.

    PubMed

    Seela, Frank; Guo, Xiurong; Leonard, Peter; Ingale, Sachin Asaram

    2017-09-14

    The stability of silver mediated "dC-dC" base pairs relies not only on the structure of the nucleobase but also is sensitive to structural modification on the sugar moiety. 2'-Fluorinated 2'-deoxycytidines with fluorine atoms in the arabino (up) and the ribo (down) configuration, as well as with geminal fluorine substitution (anticancer drug gemcitabine) and the novel fluorescent phenylpyrrolo-gemcitabine (phPyrGem) were synthesized. All nucleosides display the recognition face of naturally occurring 2'-deoxycytidine. Nucleosides were converted into phosphoramidites and incorporated in 12-mer oligonucleotides by solid-phase synthesis. Addition of silver ions to DNA duplexes with a fluorine modified "dC-dC" pair near central position led to significant duplex stabilization. The stability increase was higher for duplexes with fluorinated sugar residues than those with the unchanged 2'-deoxyribose moiety. Similar observations were made on "dC-dT" pairs and to a minor extend on the "dC-dA" pairs. The increase of silver ion mediated base pair stability was reversed by annulation of a pyrrole ring to the cytosine moiety as shown for 2'-fluorinated phPyrGem compared to phenylpyrrolo-dC (phPyrdC). The phenomenon results from stereoelectronic effects induced by fluoro substitution which are transmitted from the sugar moiety to the silver ion mediated base pairs. This depends on the number of fluorine substituents, their configuration and the structure of the nucleobase. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  1. Behavioral studies of the auditory discrimination of paired pulses with identical pulse spacings by a dolphin

    NASA Astrophysics Data System (ADS)

    Sukhoruchenko, M. N.

    2008-11-01

    For a bottlenose dolphin, the thresholds of discrimination of paired pulses with pulse spacings of 50 1000 μs and different peak values of the second pulse in the test pair are investigated. It is shown that the pair discrimination thresholds depend on both the absolute level of pulses and the ratio between the pulse levels in the standard pair. As the pulse delay in a pair increases, the thresholds monotonically decrease. A possibility of the paired pulse discrimination by the total energy of pulses in a pair is considered for the case of pulse delays both within the critical interval (300 μs) and beyond it.

  2. Electronic pairing in exotic superconductors

    SciTech Connect

    Cox, D.L. ); Maple, M.B. )

    1995-02-01

    Superconductivity in heavy-fermion materials and high T[sub c] cuprates may involve electronic pairing with unconventional symmetries and mechanisms. Although there has been no smoking-gun proof, numerous pieces of circumstantial evidence combined with heuristic theoretical arguments make a compelling case that these materials have pairs with exotic symmetry bound by nonphonon glue. 20 refs., 5 figs.

  3. Assessment Strategies for Pair Programming

    ERIC Educational Resources Information Center

    Hahn, Jan Hendrik; Mentz, Elsa; Meyer, Lukas

    2009-01-01

    Although pair programming has proved its usefulness in teaching and learning programming skills, it is difficult to assess the individual roles and abilities of students whilst programming in pairs. (Note that within this manuscript, the term assessment refers to evaluating individual student performance.) Assessing only the outcomes of a pair…

  4. Atomic Pair Distribution Function (PDF) Analysis of Ferroelectric Materials

    NASA Astrophysics Data System (ADS)

    Yoneda, Yasuhiro

    Atomic Pair Distribution Function (PDF) is a one of local structure analysis. PDF analysis is a powerful method for ferroelectrics in which domain structure exists. A deviation arises between average and local structures under the influence of the ferroelectric domain configuration. The local structure analysis of BaTiO3 and BiMg0.5Ti0.5O3 is shown as an example of application to the ferroelectric materials of PDF analysis.

  5. Homologous pairing and the role of pairing centers in meiosis.

    PubMed

    Tsai, Jui-He; McKee, Bruce D

    2011-06-15

    Homologous pairing establishes the foundation for accurate reductional segregation during meiosis I in sexual organisms. This Commentary summarizes recent progress in our understanding of homologous pairing in meiosis, and will focus on the characteristics and mechanisms of specialized chromosome sites, called pairing centers (PCs), in Caenorhabditis elegans and Drosophila melanogaster. In C. elegans, each chromosome contains a single PC that stabilizes chromosome pairing and initiates synapsis of homologous chromosomes. Specific zinc-finger proteins recruited to PCs link chromosomes to nuclear envelope proteins--and through them to the microtubule cytoskeleton--thereby stimulating chromosome movements in early prophase, which are thought to be important for homolog sorting. This mechanism appears to be a variant of the 'telomere bouquet' process, in which telomeres cluster on the nuclear envelope, connect chromosomes through nuclear envelope proteins to the cytoskeleton and lead chromosome movements that promote homologous synapsis. In Drosophila males, which undergo meiosis without recombination, pairing of the largely non-homologous X and Y chromosomes occurs at specific repetitive sequences in the ribosomal DNA. Although no other clear examples of PC-based pairing mechanisms have been described, there is evidence for special roles of telomeres and centromeres in aspects of chromosome pairing, synapsis and segregation; these roles are in some cases similar to those of PCs.

  6. Diagnostics for conformity of paired quantitative measurements.

    PubMed

    Hawkins, Douglas M

    2002-07-15

    Matched pairs data arise in many contexts - in case-control clinical trials, for example, and from cross-over designs. They also arise in experiments to verify the equivalence of quantitative assays. This latter use (which is the main focus of this paper) raises difficulties not always seen in other matched pairs applications. Since the designs deliberately vary the analyte levels over a wide range, issues of variance dependent on mean, calibrations of differing slopes, and curvature all need to be added to the usual model assumptions such as normality. Violations in any of these assumptions invalidate the conventional matched pairs analysis. A graphical method, due to Bland and Altman, of looking at the relationship between the average and the difference of the members of the pairs is shown to correspond to a formal testable regression model. Using standard regression diagnostics, one may detect and diagnose departures from the model assumptions and remedy them - for example using variable transformations. Examples of different common scenarios and possible approaches to handling them are shown.

  7. Pairing, pseudogap and Fermi arcs in cuprates

    DOE PAGES

    Kaminski, Adam; Kondo, Takeshi; Takeuchi, Tsunehiro; ...

    2014-04-29

    We use Angle Resolved Photoemission Spectroscopy (ARPES) to study the relationship between the pseudogap, pairing and Fermi arcs in cuprates. High quality data measured over a wide range of dopings reveals a consistent picture of Fermiology and pairing in these materials. The pseudogap is due to an ordered state that competes with superconductivity rather than preformed pairs. Pairing does occur below Tpair ~ 150K and significantly above Tc, but well below T* and the doping dependence of this temperature scale is distinct from that of the pseudogap. The d-wave gap is present below Tpair, and its interplay with strong scatteringmore » creates “artificial” Fermi arcs for Tc ≤ T ≤ Tpair. However, above Tpair, the pseudogap exists only at the antipodal region. This leads to presence of real, gapless Fermi arcs close to the node. The length of these arcs remains constant up to T*, where the full Fermi surface is recovered. As a result, we demonstrate that these findings resolve a number of seemingly contradictory scenarios.« less

  8. Chemical Nonlinearities and Radical Pair Lifetime Estimation

    NASA Astrophysics Data System (ADS)

    Robinson, Gregory

    2013-03-01

    Much attention has recently developed around chemical reactions that depend on applied static magnetic fields as weak as earth's. This interest is largely motivated by experiments that implicate the role of spin-selective radical pair recombination in biological magnetic sensing. Existing literature uses a straightforward calculation to approximate the expected lifetime of coherent radical pairs as a function of the minimum RF amplitude that is observed to disrupt magnetic navigation, apparently by decohering the radical pair via electronic Zeeman excitations. But we show that chemical nonlinearities can preclude direct computation of coherent pair lifetime without considering the cellular signalling mechanisms involved, and discuss whether it can explain the surprising fragility of some animals' compass sense. In particular, we demonstrate that an autocatalytic cycle can introduce threshold effects on the disruption sensitivity to applied oscillatory magnetic fields. We will show examples in the mean-field limit and consider the consequences of noise and fluctuations in the Freidlin-Wentzell picture of perturbed dynamical systems.

  9. Base pairing and base mis-pairing in nucleic acids

    NASA Technical Reports Server (NTRS)

    Wang, A. H. J.; Rich, A.

    1986-01-01

    In recent years we have learned that DNA is conformationally active. It can exist in a number of different stable conformations including both right-handed and left-handed forms. Using single crystal X-ray diffraction analysis we are able to discover not only additional conformations of the nucleic acids but also different types of hydrogen bonded base-base interactions. Although Watson-Crick base pairings are the predominant type of interaction in double helical DNA, they are not the only types. Recently, we have been able to examine mismatching of guanine-thymine base pairs in left-handed Z-DNA at atomic resolution (1A). A minimum amount of distortion of the sugar phosphate backbone is found in the G x T pairing in which the bases are held together by two hydrogen bonds in the wobble pairing interaction. Because of the high resolution of the analysis we can visualize water molecules which fill in to accommodate the other hydrogen bonding positions in the bases which are not used in the base-base interactions. Studies on other DNA oligomers have revealed that other types of non-Watson-Crick hydrogen bonding interactions can occur. In the structure of a DNA octamer with the sequence d(GCGTACGC) complexed to an antibiotic triostin A, it was found that the two central AT base pairs are held together by Hoogsteen rather than Watson-Crick base pairs. Similarly, the G x C base pairs at the ends are also Hoogsteen rather than Watson-Crick pairing. Hoogsteen base pairs make a modified helix which is distinct from the Watson-Crick double helix.

  10. Base pairing and base mis-pairing in nucleic acids

    NASA Technical Reports Server (NTRS)

    Wang, A. H. J.; Rich, A.

    1986-01-01

    In recent years we have learned that DNA is conformationally active. It can exist in a number of different stable conformations including both right-handed and left-handed forms. Using single crystal X-ray diffraction analysis we are able to discover not only additional conformations of the nucleic acids but also different types of hydrogen bonded base-base interactions. Although Watson-Crick base pairings are the predominant type of interaction in double helical DNA, they are not the only types. Recently, we have been able to examine mismatching of guanine-thymine base pairs in left-handed Z-DNA at atomic resolution (1A). A minimum amount of distortion of the sugar phosphate backbone is found in the G x T pairing in which the bases are held together by two hydrogen bonds in the wobble pairing interaction. Because of the high resolution of the analysis we can visualize water molecules which fill in to accommodate the other hydrogen bonding positions in the bases which are not used in the base-base interactions. Studies on other DNA oligomers have revealed that other types of non-Watson-Crick hydrogen bonding interactions can occur. In the structure of a DNA octamer with the sequence d(GCGTACGC) complexed to an antibiotic triostin A, it was found that the two central AT base pairs are held together by Hoogsteen rather than Watson-Crick base pairs. Similarly, the G x C base pairs at the ends are also Hoogsteen rather than Watson-Crick pairing. Hoogsteen base pairs make a modified helix which is distinct from the Watson-Crick double helix.

  11. US specificity of occasion setting: hierarchical or configural learning?

    PubMed

    Bonardi, Charlotte; Bartle, Craig; Jennings, Dómhnall

    2012-07-01

    Four experiments in rats examined whether occasion setters and target CSs play qualitatively different roles in occasion-setting discriminations. Two visual occasion setters, A and B, signalled reinforcement of two auditory target CSs, x and y, with sucrose and oil (A…x→suc, B…y→oil, A-, B-, x-, y-); in addition two transfer CSs w and z were paired with sucrose and oil (w→suc, z→oil). When w and z were substituted for x and y (A…w, B…w, A…z, B…z) more responding was observed when both stimuli had been paired with the same outcome (Experiments 1 and 3a). No effect was observed when two visual "pseudo-occasion setters", C and D (paired with sucrose and oil in a trace relation to the US:C…→suc, D…→oil), were substituted for the occasion setters A and B (C…x, D…x, C…y, D…y; Experiments 2, 3b and 4). These results could not be explained in terms of Pavlovian summation: responding to combinations of Pavlovian CSs paired with same or different outcomes was either the same, or lower when both stimuli had been paired with the same outcome (Experiment 4). Implications of these results for theories of occasion setting and configural learning are discussed.

  12. US specificity of occasion setting: Hierarchical or configural learning?

    PubMed Central

    Bonardi, Charlotte; Bartle, Craig; Jennings, Dómhnall

    2012-01-01

    Four experiments in rats examined whether occasion setters and target CSs play qualitatively different roles in occasion-setting discriminations. Two visual occasion setters, A and B, signalled reinforcement of two auditory target CSs, x and y, with sucrose and oil (A…x → suc, B…y → oil, A−, B−, x−, y−); in addition two transfer CSs w and z were paired with sucrose and oil (w → suc, z → oil). When w and z were substituted for x and y (A…w, B…w, A…z, B…z) more responding was observed when both stimuli had been paired with the same outcome (Experiments 1 and 3a). No effect was observed when two visual “pseudo-occasion setters”, C and D (paired with sucrose and oil in a trace relation to the US:C… → suc, D… → oil), were substituted for the occasion setters A and B (C…x, D…x, C…y, D…y; Experiments 2, 3b and 4). These results could not be explained in terms of Pavlovian summation: responding to combinations of Pavlovian CSs paired with same or different outcomes was either the same, or lower when both stimuli had been paired with the same outcome (Experiment 4). Implications of these results for theories of occasion setting and configural learning are discussed. PMID:22459561

  13. System size and energy dependence of jet-induced hadron pair correlation shapes in Cu+Cu and Au+Au collisions at square root sNN=200 and 62.4 GeV.

    PubMed

    Adare, A; Adler, S S; Afanasiev, S; Aidala, C; Ajitanand, N N; Akiba, Y; Al-Bataineh, H; Alexander, J; Al-Jamel, A; Aoki, K; Aphecetche, L; Armendariz, R; Aronson, S H; Asai, J; Atomssa, E T; Averbeck, R; Awes, T C; Azmoun, B; Babintsev, V; Baksay, G; Baksay, L; Baldisseri, A; Barish, K N; Barnes, P D; Bassalleck, B; Bathe, S; Batsouli, S; Baublis, V; Bauer, F; Bazilevsky, A; Belikov, S; Bennett, R; Berdnikov, Y; Bickley, A A; Bjorndal, M T; Boissevain, J G; Borel, H; Boyle, K; Brooks, M L; Brown, D S; Bruner, N; Bucher, D; Buesching, H; Bumazhnov, V; Bunce, G; Burward-Hoy, J M; Butsyk, S; Camard, X; Campbell, S; Chai, J-S; Chand, P; Chang, B S; Chang, W C; Charvet, J-L; Chernichenko, S; Chiba, J; Chi, C Y; Chiu, M; Choi, I J; Choudhury, R K; Chujo, T; Chung, P; Churyn, A; Cianciolo, V; Cleven, C R; Cobigo, Y; Cole, B A; Comets, M P; Constantin, P; Csanád, M; Csörgo, T; Cussonneau, J P; Dahms, T; Das, K; David, G; Deák, F; Deaton, M B; Dehmelt, K; Delagrange, H; Denisov, A; d'Enterria, D; Deshpande, A; Desmond, E J; Devismes, A; Dietzsch, O; Dion, A; Donadelli, M; Drachenberg, J L; Drapier, O; Drees, A; Dubey, A K; Durum, A; Dutta, D; Dzhordzhadze, V; Efremenko, Y V; Egdemir, J; Ellinghaus, F; Emam, W S; Enokizono, A; En'yo, H; Espagnon, B; Esumi, S; Eyser, K O; Fields, D E; Finck, C; Finger, M; Finger, M; Fleuret, F; Fokin, S L; Forestier, B; Fox, B D; Fraenkel, Z; Frantz, J E; Franz, A; Frawley, A D; Fujiwara, K; Fukao, Y; Fung, S-Y; Fusayasu, T; Gadrat, S; Garishvili, I; Gastineau, F; Germain, M; Glenn, A; Gong, H; Gonin, M; Gosset, J; Goto, Y; Granier de Cassagnac, R; Grau, N; Greene, S V; Grosse Perdekamp, M; Gunji, T; Gustafsson, H-A; Hachiya, T; Hadj Henni, A; Haegemann, C; Haggerty, J S; Hagiwara, M N; Hamagaki, H; Han, R; Hansen, A G; Harada, H; Hartouni, E P; Haruna, K; Harvey, M; Haslum, E; Hasuko, K; Hayano, R; Heffner, M; Hemmick, T K; Hester, T; Heuser, J M; He, X; Hidas, P; Hiejima, H; Hill, J C; Hobbs, R; Hohlmann, M; Holmes, M; Holzmann, W; Homma, K; Hong, B; Hoover, A; Horaguchi, T; Hornback, D; Hur, M G; Ichihara, T; Ikonnikov, V V; Imai, K; Inaba, M; Inoue, Y; Inuzuka, M; Isenhower, D; Isenhower, L; Ishihara, M; Isobe, T; Issah, M; Isupov, A; Jacak, B V; Jia, J; Jin, J; Jinnouchi, O; Johnson, B M; Johnson, S C; Joo, K S; Jouan, D; Kajihara, F; Kametani, S; Kamihara, N; Kamin, J; Kaneta, M; Kang, J H; Kanou, H; Katou, K; Kawabata, T; Kawagishi, T; Kawall, D; Kazantsev, A V; Kelly, S; Khachaturov, B; Khanzadeev, A; Kikuchi, J; Kim, D H; Kim, D J; Kim, E; Kim, G-B; Kim, H J; Kim, Y-S; Kinney, E; Kiss, A; Kistenev, E; Kiyomichi, A; Klay, J; Klein-Boesing, C; Kobayashi, H; Kochenda, L; Kochetkov, V; Kohara, R; Komkov, B; Konno, M; Kotchetkov, D; Kozlov, A; Král, A; Kravitz, A; Kroon, P J; Kubart, J; Kuberg, C H; Kunde, G J; Kurihara, N; Kurita, K; Kweon, M J; Kwon, Y; Kyle, G S; Lacey, R; Lai, Y-S; Lajoie, J G; Lebedev, A; Le Bornec, Y; Leckey, S; Lee, D M; Lee, M K; Lee, T; Leitch, M J; Leite, M A L; Lenzi, B; Lim, H; Liska, T; Litvinenko, A; Liu, M X; Li, X; Li, X H; Love, B; Lynch, D; Maguire, C F; Makdisi, Y I; Malakhov, A; Malik, M D; Manko, V I; Mao, Y; Martinez, G; Masek, L; Masui, H; Matathias, F; Matsumoto, T; McCain, M C; McCumber, M; McGaughey, P L; Miake, Y; Mikes, P; Miki, K; Miller, T E; Milov, A; Mioduszewski, S; Mishra, G C; Mishra, M; Mitchell, J T; Mitrovski, M; Mohanty, A K; Morreale, A; Morrison, D P; Moss, J M; Moukhanova, T V; Mukhopadhyay, D; Muniruzzaman, M; Murata, J; Nagamiya, S; Nagata, Y; Nagle, J L; Naglis, M; Nakagawa, I; Nakamiya, Y; Nakamura, T; Nakano, K; Newby, J; Nguyen, M; Norman, B E; Nyanin, A S; Nystrand, J; O'Brien, E; Oda, S X; Ogilvie, C A; Ohnishi, H; Ojha, I D; Okada, H; Okada, K; Oka, M; Omiwade, O O; Oskarsson, A; Otterlund, I; Ouchida, M; Oyama, K; Ozawa, K; Pak, R; Pal, D; Palounek, A P T; Pantuev, V; Papavassiliou, V; Park, J; Park, W J; Pate, S F; Pei, H; Penev, V; Peng, J-C; Pereira, H; Peresedov, V; Peressounko, D Yu; Pierson, A; Pinkenburg, C; Pisani, R P; Purschke, M L; Purwar, A K; Qualls, J M; Qu, H; Rak, J; Rakotozafindrabe, A; Ravinovich, I; Read, K F; Rembeczki, S; Reuter, M; Reygers, K; Riabov, V; Riabov, Y; Roche, G; Romana, A; Rosati, M; Rosendahl, S S E; Rosnet, P; Rukoyatkin, P; Rykov, V L; Ryu, S S; Sahlmueller, B; Saito, N; Sakaguchi, T; Sakai, S; Sakata, H; Samsonov, V; Sanfratello, L; Santo, R; Sato, H D; Sato, S; Sawada, S; Schutz, Y; Seele, J; Seidl, R; Semenov, V; Seto, R; Sharma, D; Shea, T K; Shein, I; Shevel, A; Shibata, T-A; Shigaki, K; Shimomura, M; Shohjoh, T; Shoji, K; Sickles, A; Silva, C L; Silvermyr, D; Silvestre, C; Sim, K S; Singh, C P; Singh, V; Skutnik, S; Slunecka, M; Smith, W C; Soldatov, A; Soltz, R A; Sondheim, W E; Sorensen, S P; Sourikova, I V; Staley, F; Stankus, P W; Stenlund, E; Stepanov, M; Ster, A; Stoll, S P; Sugitate, T; Suire, C; Sullivan, J P; Sziklai, J; Tabaru, T; Takagi, S; Takagui, E M; Taketani, A; Tanaka, K H; Tanaka, Y; Tanida, K; Tannenbaum, M J; Taranenko, A; Tarján, P; Thomas, T L; Togawa, M; Toia, A; Tojo, J; Tomásek, L; Torii, H; Towell, R S; Tram, V-N; Tserruya, I; Tsuchimoto, Y; Tuli, S K; Tydesjö, H; Tyurin, N; Uam, T J; Vale, C; Valle, H; vanHecke, H W; Velkovska, J; Velkovsky, M; Vertesi, R; Veszprémi, V; Vinogradov, A A; Virius, M; Volkov, M A; Vrba, V; Vznuzdaev, E; Wagner, M; Walker, D; Wang, X R; Watanabe, Y; Wessels, J; White, S N; Willis, N; Winter, D; Wohn, F K; Woody, C L; Wysocki, M; Xie, W; Yamaguchi, Y L; Yanovich, A; Yasin, Z; Ying, J; Yokkaichi, S; Young, G R; Younus, I; Yushmanov, I E; Zajc, W A; Zaudtke, O; Zhang, C; Zhou, S; Zimányi, J; Zolin, L; Zong, X

    2007-06-08

    We present azimuthal angle correlations of intermediate transverse momentum (1-4 GeV/c) hadrons from dijets in Cu+Cu and Au+Au collisions at square root sNN=62.4 and 200 GeV. The away-side dijet induced azimuthal correlation is broadened, non-Gaussian, and peaked away from Delta phi=pi in central and semicentral collisions in all the systems. The broadening and peak location are found to depend upon the number of participants in the collision, but not on the collision energy or beam nuclei. These results are consistent with sound or shock wave models, but pose challenges to Cherenkov gluon radiation models.

  14. Nuclear pairing reduction due to rotation and blocking

    SciTech Connect

    Wu, X.; Zhang, Z. H.; Zeng, J. Y.; Lei, Y. A.

    2011-03-15

    Nuclear pairing gaps of normally deformed and superdeformed nuclei are investigated using the particle-number-conserving (PNC) formalism for the cranked shell model, in which the blocking effects are treated exactly. Both rotational frequency {omega} dependence and seniority (number of unpaired particles) {nu} dependence of the pairing gap {Delta}-tilde are investigated. For the ground-state bands of even-even nuclei, PNC calculations show that, in general, {Delta}-tilde decreases with increasing {omega}, but the {omega} dependence is much weaker than that calculated by the number-projected Hartree-Fock-Bogolyubov approach. For the multiquasiparticle bands (seniority {nu}>2), the pairing gaps stay almost {omega} independent. As a function of the seniority {nu}, the bandhead pairing gaps {Delta}-tilde({nu},{omega}=0) decrease slowly with increasing {nu}. Even for the highest seniority {nu} bands identified so far, {Delta}-tilde({nu},{omega}=0) remains greater than 70% of {Delta}-tilde({nu}=0,{omega}=0).

  15. A nucleon-pair and boson coexistent description of nuclei

    NASA Astrophysics Data System (ADS)

    Dai, Lianrong; Pan, Feng; Draayer, J. P.

    2017-07-01

    We study a mixture of s-bosons and like-nucleon pairs with the standard pairing interaction outside an inert core. Competition between the nucleon-pairs and s-bosons is investigated in this scenario. The robustness of the BCS-BEC coexistence and crossover phenomena are examined through an analysis of pf-shell nuclei with realistic single-particle energies, in which two configurations with Pauli blocking of nucleon-pair orbits due to the formation of the s-bosons is taken into account. When the nucleon-pair orbits are considered to be independent of the s-bosons, the BCS-BEC crossover becomes smooth, with the number of the s-bosons noticeably more than that of the nucleon-pairs near the half-shell point, a feature that is demonstrated in the pf-shell for several values of the standard pairing interaction strength. As a further test of the robustness of the BCS-BEC coexistence and crossover phenomena in nuclei, results are given for values of even-even 102-130Sn with 100Sn taken as a core and valence neutron pairs confined within the 1d 5/2, 0g 7/2, 1d 3/2, 2s 1/2, 1h 11/2 orbits in the nucleon-pair orbit and the s-boson independent approximation. The results indicate that the B(E2) values are reproduced well. Supported by National Natural Science Foundation of China (11375080, 11675071), the U.S. National Science Foundation (OCI-0904874 and ACI-1516338), U. S. Department of Energy (DE-SC0005248), the Southeastern Universities Research Association, the China-U. S. Theory Institute for Physics with Exotic Nuclei (CUSTIPEN) (DE-SC0009971), and the LSU-LNNU joint research program (9961) is acknowledged

  16. The structure and bonding of iron-acceptor pairs in silicon

    SciTech Connect

    Zhao, S.; Assali, L.V.C.; Kimerling, L.C.

    1995-08-01

    The highly mobile interstitial iron and Group III impurities (B, Al, Ga, In) form iron-acceptor pairs in silicon. Based on the migration kinetics and taking host silicon as a dielectric medium, we have simulated the pairing process in a static silicon lattice. Different from the conventional point charge ionic model, our phenomenological calculations include (1) a correction that takes into account valence electron cloud polarization which adds a short range, attractive interaction in the iron-acceptor pair bonding; and (2) silicon lattice relaxation due to the atomic size difference which causes a local strain field. Our model explains qualitatively (1) trends among the iron-acceptor pairs revealing an increase of the electronic state hole emission energy with increasing principal quantum number of acceptor and decreasing pair separation distance; and (2) the stable and metastable sites and configurational symmetries of the iron-acceptor pairs. The iron-acceptor pairing and bonding mechanism is also discussed.

  17. State recovery and lockstep execution restart in a system with multiprocessor pairing

    DOEpatents

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

    2014-01-21

    System, method and computer program product for a multiprocessing system to offer 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). Each paired microprocessor or processor cores that provide one highly reliable thread for high-reliability connect with a system components such as a memory "nest" (or memory hierarchy), an optional system controller, and optional interrupt controller, optional I/O or peripheral devices, etc. The memory nest is attached to a selective pairing facility via a switch or a bus. Each selectively paired processor core is includes a transactional execution facility, whereing the system is configured to enable processor rollback to a previous state and reinitialize lockstep execution in order to recover from an incorrect execution when an incorrect execution has been detected by the selective pairing facility.

  18. Estimating Eulerian spectra from pairs of drifters

    NASA Astrophysics Data System (ADS)

    LaCasce, Joe

    2017-04-01

    GPS-tracked surface drifters offer the possibility of sampling energetic variations at the ocean surface on scales of only 10s of meters, much less than that resolved by satellite. Here we investigate whether velocity differences between pairs of drifters can be used to estimate kinetic energy spectra. Theoretical relations between the spectrum and the second-order longitudinal structure function for 2D non-divergent flow are derived. The structure function is a natural statistic for particle pairs and is easily calculated. However it integrates contributions across wavenumber, and this tends to obscure the spectral dependencies when turbulent inertial ranges are of finite extent. Nevertheless, the transform from spectrum to structure function is robust, as illustrated with Eulerian data collected from aircraft. The inverse transform, from structure function to spectrum, is much less robust, yielding poor results in particular at large wavenumbers. This occurs because the transform involves a filter function which magnifies contributions from large pair separations, which tend to be noisy. Fitting the structure function to a polynomial improves the spectral estimate, but not sufficiently to distinguish correct inertial range dependencies. Thus with Lagrangian data, it is appears preferable to focus on structure functions, despite their shortcomings.

  19. Pairing in half-filled Landau level

    SciTech Connect

    Wang, Zhiqiang; Mandal, Ipsita; Chung, Suk Bum; Chakravarty, Sudip

    2014-12-15

    Pairing of composite fermions in half-filled Landau level state is reexamined by solving the BCS gap equation with full frequency dependent current–current interactions. Our results show that there can be a continuous transition from the Halperin–Lee–Read state to a chiral odd angular momentum Cooper pair state for short-range contact interaction. This is at odds with the previously established conclusion of first order pairing transition, in which the low frequency effective interaction was assumed for the entire frequency range. We find that even if the low frequency effective interaction is repulsive, it is compensated by the high frequency regime, which is attractive. We construct the phase diagrams and show that ℓ=1 angular momentum channel is quite different from higher angular momenta ℓ≥3. Remarkably, the full frequency dependent analysis applied to the bilayer Hall system with a total filling fraction ν=1/2 +1/2 is quantitatively changed from the previously established results but not qualitatively.

  20. Pairing in half-filled Landau level

    NASA Astrophysics Data System (ADS)

    Wang, Zhiqiang; Mandal, Ipsita; Chung, Suk Bum; Chakravarty, Sudip

    2015-03-01

    Pairing of composite fermions in half-filled Landau level state is reexamined by solving the BCS gap equation with full frequency dependent current-current interactions. Our results show that there can be a continuous transition from the Halperin-Lee-Read state to a chiral odd angular momentum Cooper pair state for short-range contact interaction. This is at odds with the previously established conclusion of first order pairing transition, in which the low frequency effective interaction was assumed for the entire frequency range. We find that even if the low frequency effective interaction is repulsive, it is compensated by the high frequency regime, which is attractive. We construct the phase diagrams and show that l = 1 angular momentum channel is quite different from higher angular momentum channel l >= 3 . Remarkably, the full frequency dependent analysis applied to the bilayer Hall system with a total filling fraction ν =1/2 +1/2 is quantitatively changed from the previously established results but not qualitatively. This work was supported by US NSF under the Grant DMR-1004520, the funds from the David S. Saxon Presidential Chair at UCLA(37952), and by the Institute for Basic Science in Korea through the Young Scientist grant (5199-2014003).