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Sample records for pair coulomb interaction

  1. Coulomb Bound States of Strongly Interacting Photons

    NASA Astrophysics Data System (ADS)

    Maghrebi, M. F.; Gullans, M. J.; Bienias, P.; Choi, S.; Martin, I.; Firstenberg, O.; Lukin, M. D.; Büchler, H. P.; Gorshkov, A. V.

    2015-09-01

    We show that two photons coupled to Rydberg states via electromagnetically induced transparency can interact via an effective Coulomb potential. This interaction gives rise to a continuum of two-body bound states. Within the continuum, metastable bound states are distinguished in analogy with quasibound states tunneling through a potential barrier. We find multiple branches of metastable bound states whose energy spectrum is governed by the Coulomb potential, thus obtaining a photonic analogue of the hydrogen atom. Under certain conditions, the wave function resembles that of a diatomic molecule in which the two polaritons are separated by a finite "bond length." These states propagate with a negative group velocity in the medium, allowing for a simple preparation and detection scheme, before they slowly decay to pairs of bound Rydberg atoms.

  2. Existence and consequences of Coulomb pairing of electrons in a solid

    SciTech Connect

    Mahajan, S.M.; Thyagaraja, A.

    1996-11-01

    It is shown from first principles that, in the periodic potential of a crystalline solid, short-range (i.e., screened) binary Coulomb interactions can lead to a two-electron bound state. It is further suggested that these composite bosonic states (charge -2e, and typically spin zero) could mediate an effectively attractive interaction between pairs of conduction electrons close to the Fermi level. This necessarily short range attractive interaction, which is crucially dependent on the band structure of the solid, and is complementary to the phonon-mediated one, may provide a source for the existence and properties of short correlation-length electron pairs (analogous to but distinct from Cooper pairs) needed to understand high temperature superconductivity. Several distinctive and observable characteristics of the proposed pairing scheme are discussed.

  3. Nanoplasmonic renormalization and enhancement of Coulomb interactions

    NASA Astrophysics Data System (ADS)

    Durach, Maxim; Rusina, Anastasia; Klimov, Victor I.; Stockman, Mark I.

    2008-08-01

    In this paper we propose a general and powerful theory of the plasmonic enhancement of the many-body phenomena resulting in a closed expression for the surface plasmon-dressed Coulomb interaction. We illustrate this theory by computing dressed interaction explicitly for an important example of metal-dielectric nanoshells which exhibits a rich resonant behavior in magnitude and phase. This interaction is used to describe the nanoplasmonic-enhanced F¨orster resonant energy transfer (FRET) between nanocrystal quantum dots near a nanoshell.

  4. Nanoplasmonic renormalization and enhancement of Coulomb interactions

    NASA Astrophysics Data System (ADS)

    Durach, M.; Rusina, A.; Klimov, V. I.; Stockman, M. I.

    2008-10-01

    In this paper, we propose a general and powerful theory of the plasmonic enhancement of the many-body phenomena resulting in a closed expression for the surface plasmon-dressed Coulomb interaction. We illustrate this theory by computing the dressed interaction explicitly for an important example of metal-dielectric nanoshells which exhibits a rich resonant behavior in magnitude and phase. This interaction is used to describe the nanoplasmonic-enhanced Förster resonant energy transfer (FRET) between nanocrystal quantum dots near a nanoshell.

  5. Off-shell Jost solutions for Coulomb and Coulomb-like interactions in all partial waves

    SciTech Connect

    Laha, U.; Bhoi, J.

    2013-01-15

    By exploiting the theory of ordinary differential equations, with judicious use of boundary conditions, interacting Green's functions and their integral transforms together with certain properties of higher transcendental functions, useful analytical expressions for the off-shell Jost solutions for motion in Coulomb and Coulomb-nuclear potentials are derived in maximal reduced form through different approaches to the problem in the representation space. The exact analytical expressions for the off-shell Jost solutions for Coulomb and Coulomb-like potentials are believed to be useful for the description of the charged particle scattering/reaction processes.

  6. Effect of Coulomb interaction on multi-electronwave packet dynamics

    SciTech Connect

    Shiokawa, T.; Takada, Y.; Konabe, S.; Hatsugai, Y.; Muraguchi, M.; Endoh, T.; Shiraishi, K.

    2013-12-04

    We have investigated the effect of Coulomb interaction on electron transport in a one-dimensional nanoscale structure using a multi-electron wave packet approach. To study the time evolution, we numerically solve the time-dependent Hartree-Fock equation, finding that the electron wave packet dynamics strongly depends on the Coulomb interaction strength. When the Coulomb interaction is large, each electron wave packet moves separately in the presence of an electric field. With weak Coulomb interaction, however, the electron wave packets overlap, forming and moving as one collective wave packet.

  7. Anyon pairing via phonon-mediated interaction

    NASA Astrophysics Data System (ADS)

    Kandemir, B. S.

    2006-08-01

    In this paper, we study the pairing of anyons subjected to an external uniform magnetic field and confined in a two-dimensional parabolic quantum dot within the framework of Fröhlich large bipolaron theory, motivated by the Wilczek’s prescription that treats anyons as composites having both charges and fictitious flux tubes. In this model, electrons bound to Aharanov-Bohm type flux tubes and surrounded by a cloud of virtual LO phonons interact with each other through the long range Coulomb and statistical potentials. In order to discuss the effects of both spatial confinement potential and external uniform magnetic field on the boundaries of the stability region of such a pairing in real space, we perform a self-consistent treatment of the ground-state energies of both an interacting anyon pair and two noninteracting anyons. Our results suggest that two interacting anyons can be bound into a condensate anyon pair through a phonon-mediated interaction.

  8. Electronic structure of a deformable trimer with a coulomb interaction and a variable number of electrons

    SciTech Connect

    Aplesnin, S. S.; Piskunova, N. I.

    2011-01-15

    The electronic spectrum of a trimer with a variable number of electrons has been calculated in the Hubbard model by exact diagonalization. The dependences of the chemical potential shift, magnetic moment, and energy level splitting near the chemical potential on the magnetic field, Coulomb interaction between the electrons located at the vertices of the triangle, trimer deformation, and three-center interaction have been established. The removal of magnetic degeneracy in the trimer when the intersite Coulomb and three-center interactions are taken into account and the formation of a singlet pair of electrons under trimer deformation have been detected.

  9. Coulomb interaction on spin-1 particles

    NASA Astrophysics Data System (ADS)

    Owen, D. A.; Barrett, R. C.

    2003-11-01

    Using the electro-weak theory, we find the lowest order perturbative correction to a spin-1 particle in an external Coulomb field. We show this leads to a correction of order (Zα)4 and is independent of the mass of the external field. Previous work with Duffin-Kemmer-Petiau (see Nedjadi and Barrett [J. Math. Phys. 35 (1994) 4517]) and the Proca equation has failed to produce this correction.

  10. Exchange Coulomb interaction in nanotubes: Dispersion of Langmuir waves

    SciTech Connect

    Andreev, P. A. Ivanov, A. Yu.

    2015-07-15

    The microscopic derivation of the Coulomb exchange interaction for electrons located on the nanotubes is presented. The derivation is based on the many-particle quantum hydrodynamic method. We demonstrate the effect of curvature of the nanocylinders on the force of exchange interaction. We calculate corresponding dispersion dependencies for electron oscillations on the nanotubes.

  11. Limits to Electron Beam Emittance from Stochastic Coulomb Interactions

    SciTech Connect

    Coleman-Smith, Christopher; Padmore, Howard A.; Wan, Weishi

    2008-08-22

    Dense electron beams can now be generated on an ultrafast timescale using laser driven photo-cathodes and these are used for a range of applications from ultrafast electron defraction to free electron lasers. Here we determine a lower bound to the emittance of an electron beam limited by fundamental stochastic Coulomb interactions.

  12. Coulomb Interactions in Hanbury Brown-Twiss Experiments with Electrons

    ERIC Educational Resources Information Center

    Shen, Kan

    2009-01-01

    This dissertation examines the effect of Coulomb interactions in Hanbury Brown-Twiss (HBT) type experiments with electrons. HBT experiments deal with intensity interference, which is related to the second-order correlation function of the particle field. This is an extension of the usual amplitude interference experiment, such as Young's…

  13. Electron interactions in graphene through an effective Coulomb potential

    NASA Astrophysics Data System (ADS)

    Rodrigues, Joao N. B.; Adam, Shaffique

    A recent numerical work [H.-K. Tang et al, PRL 115, 186602 (2015)] considering graphene's π-electrons interacting through an effective Coulomb potential that is finite at short-distances, stressed the importance of the sp2 -electrons in determining the semimetal to Mott insulator phase transition in graphene. Some years ago, I. F. Herbut [PRL 97, 146401 (2006)] studied such a transition by mapping graphene's π-electrons into a Gross-Neveu model. From a different perspective, D. T. Son [PRB 75, 235423 (2007)] put the emphasis on the long-range interactions by modelling graphene as Dirac fermions interacting through a bare Coulomb potential. Here we build on these works and explore the phase diagram of Dirac fermions interacting through an effective Coulomb-like potential screened at short-distances. The interaction potential used allows for analytic results that controllably switch between the two perspectives above. This work was supported by the Singapore National Research Foundation (NRF-NRFF2012-01 and CA2DM medium-sized centre program) and by the Singapore Ministry of Education and Yale-NUS College (R-607-265-01312).

  14. Coulomb and electron-phonon interactions in metals

    NASA Astrophysics Data System (ADS)

    Tupitsyn, Igor S.; Mishchenko, Andrey S.; Nagaosa, Naoto; Prokof'ev, Nikolay

    2016-10-01

    An accurate and consistent theory of phonons in metals requires that all long-range Coulomb interactions between charged particles (electrons and ions) be treated on equal footing. So far, all attempts to deal with this nonperturbative system were relying on uncontrolled approximations in the absence of small parameters. In this paper, we develop the diagrammatic Monte Carlo approach for a two-component Coulomb system that obtains the solution to this fundamental problem in an approximation-free way by computing vertex corrections from higher-order skeleton graphs. The feasibility of the method is demonstrated by calculating the spectrum of longitudinal acoustic phonons in a simple cubic lattice, determining their sound velocity, and obtaining the phonon spectral densities by analytic continuation of the Matsubara-Green's functions. Final results are checked against the lowest-order fully self-consistent G W approximation in both adiabatic and nonadiabatic regimes.

  15. Stability of Dirac Liquids with Strong Coulomb Interaction

    NASA Astrophysics Data System (ADS)

    Tupitsyn, Igor S.; Prokof'ev, Nikolay V.

    2017-01-01

    We develop and apply the diagrammatic Monte Carlo technique to address the problem of the stability of the Dirac liquid state (in a graphene-type system) against the strong long-range part of the Coulomb interaction. So far, all attempts to deal with this problem in the field-theoretical framework were limited either to perturbative or random phase approximation and functional renormalization group treatments, with diametrically opposite conclusions. Our calculations aim at the approximation-free solution with controlled accuracy by computing vertex corrections from higher-order skeleton diagrams and establishing the renormalization group flow of the effective Coulomb coupling constant. We unambiguously show that with increasing the system size L (up to ln (L )˜40 ), the coupling constant always flows towards zero; i.e., the two-dimensional Dirac liquid is an asymptotically free T =0 state with divergent Fermi velocity.

  16. Photodetachment of hydrogen negative ions with screened Coulomb interaction

    SciTech Connect

    Zhang, Song Bin; Chen, Xiang Jun; Wang, Jian Guo; Janev, R. K.; Qu, Yi Zhi

    2010-06-15

    The effects of Coulomb interaction screening on photodetachment cross sections of hydrogen negative ions below the n =2 excitation threshold is investigated by using the R-matrix method with pseudostates. The contributions of Feshbach and shape resonances to H{sup -} photodetachment cross section are presented when screening length (D) varies from D = {infinity} to D = 4.6 a.u. It is found that the interaction screening has dramatic effects on the photodetachment cross sections of hydrogen negative ions in the photoelectron energy region around the n = 2 excitation threshold by strongly affecting the evolution of near-threshold resonances.

  17. A nonlinear Bloch model for Coulomb interaction in quantum dots

    SciTech Connect

    Bidegaray-Fesquet, Brigitte Keita, Kole

    2014-02-15

    In this paper, we first derive a Coulomb Hamiltonian for electron–electron interaction in quantum dots in the Heisenberg picture. Then we use this Hamiltonian to enhance a Bloch model, which happens to be nonlinear in the density matrix. The coupling with Maxwell equations in case of interaction with an electromagnetic field is also considered from the Cauchy problem point of view. The study is completed by numerical results and a discussion about the advisability of neglecting intra-band coherences, as is done in part of the literature.

  18. Comparison of hard-cylinder and screened Coulomb interactions in the modeling of supercoiled DNAs.

    PubMed

    Delrow, J J; Gebe, J A; Schurr, J M

    1997-10-05

    A 1000 base pair (bp) model supercoiled DNA is simulated using spherical screened Coulomb interactions between subunits on one hand and equivalent hard-cylinder interactions on the other. The amplitudes, or effective charges, of the spherical screened Coulomb electrostatic potentials are chosen so that the electrostatic potential surrounding the middle of a linear array of 2001 subunits (31.8 A diameter) closely matches the solution of the nonlinear Poisson-Boltzmann equation for a cylinder with 12 A radius and the full linear charge density of DNA at all distances beyond the 24 A hard-core diameter. This superposition of spherical screened Coulomb potentials is practically identical to the particular solution of the cylindrical linearized Poisson-Boltzmann equation that matches the solution of the nonlinear Poisson-Boltzmann equation at large distances. The interaction energy between subunits is reckoned from the effective charges according to the standard DLVO expression. The equivalent hard-cylinder diameter is chosen following Stigter's protocol for matching second virial coefficients, but for the full linear charge density of DNA. The electrostatic persistence length of the model with screened Coulomb interactions is extremely sensitive to the (arbitrarily) chosen subunit length at the higher salt concentrations. The persistence length of the hard-cylinder model is adjusted to match that of the screened Coulomb model for each ionic condition. Simulations for a superhelix density sigma = -0.05 using a spherical screened Coulomb interaction plus a 24 A hard-cylinder core (SCPHC) potential indicate that the radius of gyration of this 1000 bp DNA actually undergoes a slight increase as the NaCl concentration is raised from 0.01 to 1.0M. Thus, merely softening the potential from hard-cylinder to screened Coulomb form does not produce a large decrease in radius of gyration with increasing NaCl concentration for DNAs of this size. Radii of gyration, static structure

  19. Coulomb interaction effects on the Majorana states in quantum wires.

    PubMed

    Manolescu, A; Marinescu, D C; Stanescu, T D

    2014-04-30

    The stability of the Majorana modes in the presence of a repulsive interaction is studied in the standard semiconductor wire-metallic superconductor configuration. The effects of short-range Coulomb interaction, which is incorporated using a purely repulsive δ-function to model the strong screening effect due to the presence of the superconductor, are determined within a Hartree-Fock approximation of the effective Bogoliubov-De Gennes Hamiltonian that describes the low-energy physics of the wire. Through a numerical diagonalization procedure we obtain interaction corrections to the single particle eigenstates and calculate the extended topological phase diagram in terms of the chemical potential and the Zeeman energy. We find that, for a fixed Zeeman energy, the interaction shifts the phase boundaries to a higher chemical potential, whereas for a fixed chemical potential this shift can occur either at lower or higher Zeeman energies. These effects can be interpreted as a renormalization of the g-factor due to the interaction. The minimum Zeeman energy needed to realize Majorana fermions decreases with the increasing strength of the Coulomb repulsion. Furthermore, we find that in wires with multi-band occupancy this effect can be enhanced by increasing the chemical potential, i.e. by occupying higher energy bands.

  20. Super-Coulombic atom-atom interactions in hyperbolic media.

    PubMed

    Cortes, Cristian L; Jacob, Zubin

    2017-01-25

    Dipole-dipole interactions, which govern phenomena such as cooperative Lamb shifts, superradiant decay rates, Van der Waals forces and resonance energy transfer rates, are conventionally limited to the Coulombic near-field. Here we reveal a class of real-photon and virtual-photon long-range quantum electrodynamic interactions that have a singularity in media with hyperbolic dispersion. The singularity in the dipole-dipole coupling, referred to as a super-Coulombic interaction, is a result of an effective interaction distance that goes to zero in the ideal limit irrespective of the physical distance. We investigate the entire landscape of atom-atom interactions in hyperbolic media confirming the giant long-range enhancement. We also propose multiple experimental platforms to verify our predicted effect with phonon-polaritonic hexagonal boron nitride, plasmonic super-lattices and hyperbolic meta-surfaces as well. Our work paves the way for the control of cold atoms above hyperbolic meta-surfaces and the study of many-body physics with hyperbolic media.

  1. Super-Coulombic atom–atom interactions in hyperbolic media

    PubMed Central

    Cortes, Cristian L.; Jacob, Zubin

    2017-01-01

    Dipole–dipole interactions, which govern phenomena such as cooperative Lamb shifts, superradiant decay rates, Van der Waals forces and resonance energy transfer rates, are conventionally limited to the Coulombic near-field. Here we reveal a class of real-photon and virtual-photon long-range quantum electrodynamic interactions that have a singularity in media with hyperbolic dispersion. The singularity in the dipole–dipole coupling, referred to as a super-Coulombic interaction, is a result of an effective interaction distance that goes to zero in the ideal limit irrespective of the physical distance. We investigate the entire landscape of atom–atom interactions in hyperbolic media confirming the giant long-range enhancement. We also propose multiple experimental platforms to verify our predicted effect with phonon–polaritonic hexagonal boron nitride, plasmonic super-lattices and hyperbolic meta-surfaces as well. Our work paves the way for the control of cold atoms above hyperbolic meta-surfaces and the study of many-body physics with hyperbolic media. PMID:28120826

  2. Super-Coulombic atom-atom interactions in hyperbolic media

    NASA Astrophysics Data System (ADS)

    Cortes, Cristian L.; Jacob, Zubin

    2017-01-01

    Dipole-dipole interactions, which govern phenomena such as cooperative Lamb shifts, superradiant decay rates, Van der Waals forces and resonance energy transfer rates, are conventionally limited to the Coulombic near-field. Here we reveal a class of real-photon and virtual-photon long-range quantum electrodynamic interactions that have a singularity in media with hyperbolic dispersion. The singularity in the dipole-dipole coupling, referred to as a super-Coulombic interaction, is a result of an effective interaction distance that goes to zero in the ideal limit irrespective of the physical distance. We investigate the entire landscape of atom-atom interactions in hyperbolic media confirming the giant long-range enhancement. We also propose multiple experimental platforms to verify our predicted effect with phonon-polaritonic hexagonal boron nitride, plasmonic super-lattices and hyperbolic meta-surfaces as well. Our work paves the way for the control of cold atoms above hyperbolic meta-surfaces and the study of many-body physics with hyperbolic media.

  3. Mean Field Evolution of Fermions with Coulomb Interaction

    NASA Astrophysics Data System (ADS)

    Porta, Marcello; Rademacher, Simone; Saffirio, Chiara; Schlein, Benjamin

    2017-03-01

    We study the many body Schrödinger evolution of weakly coupled fermions interacting through a Coulomb potential. We are interested in a joint mean field and semiclassical scaling, that emerges naturally for initially confined particles. For initial data describing approximate Slater determinants, we prove convergence of the many-body evolution towards Hartree-Fock dynamics. Our result holds under a condition on the solution of the Hartree-Fock equation, that we can only show in a very special situation (translation invariant data, whose Hartree-Fock evolution is trivial), but that we expect to hold more generally.

  4. Dynamic screening of the three-body coulomb interactions

    NASA Astrophysics Data System (ADS)

    Zhang-jin, Chen

    1998-03-01

    The BBK approach is modified by the introduction of effective Sommerfeld parameters for both symmetric and asymmetric geometries, according to the fact that the strength of any particular two-body Coulomb interaction is affected by the presence of the third particle. The triple differential cross sections for electron impact ionization of atomic helium at incident energies of 40 and 50 eV in asymmetric geometry are calculated. Results of this approach are found to be in good agreement with the absolute measurements and the only existing theoretical results of the convergent close-coupling method.

  5. Slave rotor approach to dynamically screened Coulomb interactions in solids

    NASA Astrophysics Data System (ADS)

    Krivenko, I. S.; Biermann, S.

    2015-04-01

    Recent studies of dynamical screening of the electronic Coulomb interactions in solids have revived interest in lattice models of correlated fermions coupled to bosonic degrees of freedom (Hubbard-Holstein-type models). We propose a new dynamical mean-field-based approach to dynamically screened Coulomb interactions. In the effective Anderson-Holstein model, a transformation to slave rotors [S. Florens and A. Georges, Phys. Rev. B 66, 165111 (2002), 10.1103/PhysRevB.66.165111] is performed to decouple the dynamical part of the interaction. This transformation allows for a systematic derivation and analysis of recently introduced approximate schemes for the solution of dynamical impurity problems, in particular, the Bose factor ansatz within the dynamic atomic limit approximation (DALA) with and without Lang-Firsov correction. More importantly still, it suggests an optimized choice for a Bose factor in the sense of the variational principle of Feynman and Peierls. We demonstrate the accuracy of our scheme and present a comparison to calculations within the DALA.

  6. Local molecular field theory for effective attractions between like charged objects in systems with strong Coulomb interactions.

    PubMed

    Chen, Yng-Gwei; Weeks, John D

    2006-05-16

    Strong, short-ranged positional correlations involving counterions can induce a net attractive force between negatively charged strands of DNA and lead to the formation of ion pairs in dilute ionic solutions. However, the long range of the Coulomb interactions impedes the development of a simple local picture. We address this general problem by mapping the properties of a nonuniform system with Coulomb interactions onto those of a simpler system with short-ranged intermolecular interactions in an effective external field that accounts for the averaged effects of appropriately chosen long-ranged and slowly varying components of the Coulomb interactions. The remaining short-ranged components combine with the other molecular core interactions and strongly affect pair correlations in dense or strongly coupled systems. We show that pair correlation functions in the effective short-ranged system closely resemble those in the uniform primitive model of ionic solutions and illustrate the formation of ion pairs and clusters at low densities. The theory accurately describes detailed features of the effective attraction between two equally charged walls at strong coupling and intermediate separations of the walls. Analytical results for the minimal coupling strength needed to get any attraction and for the separation at which the attractive force is a maximum are presented.

  7. Amorphous silica modeled with truncated and screened Coulomb interactions: A molecular dynamics simulation study

    NASA Astrophysics Data System (ADS)

    Carré, Antoine; Berthier, Ludovic; Horbach, Jürgen; Ispas, Simona; Kob, Walter

    2007-09-01

    We show that finite-range alternatives to the standard long-range pair potential for silica by van Beest et al. [Phys. Rev. Lett. 64, 1955 (1990)] might be used in molecular dynamics simulations. We study two such models that can be efficiently simulated since no Ewald summation is required. We first consider the Wolf method, where the Coulomb interactions are truncated at a cutoff distance rc such that the requirement of charge neutrality holds. Various static and dynamic quantities are computed and compared to results from simulations using Ewald summations. We find very good agreement for rc≈10Å. For lower values of rc, the long-range structure is affected which is accompanied by a slight acceleration of dynamic properties. In a second approach, the Coulomb interaction is replaced by an effective Yukawa interaction with two new parameters determined by a force fitting procedure. The same trend as for the Wolf method is seen. However, slightly larger cutoffs have to be used in order to obtain the same accuracy with respect to static and dynamic quantities as for the Wolf method.

  8. Resonance tuning due to Coulomb interaction in strong near-field coupled metamaterials

    SciTech Connect

    Roy Chowdhury, Dibakar; Xu, Ningning; Zhang, Weili; Singh, Ranjan

    2015-07-14

    Coulomb's law is one of the most fundamental laws of physics that describes the electrostatic interaction between two like or unlike point charges. Here, we experimentally observe a strong effect of Coulomb interaction in tightly coupled terahertz metamaterials where the split-ring resonator dimers in a unit cell are coupled through their near fields across the capacitive split gaps. Using a simple analytical model, we evaluated the Coulomb parameter that switched its sign from negative to positive values indicating the transition in the nature of Coulomb force from being repulsive to attractive depending upon the near field coupling between the split ring resonators. Apart from showing interesting effects in the strong coupling regime between meta-atoms, Coulomb interaction also allows an additional degree of freedom to achieve frequency tunable dynamic metamaterials.

  9. Phase Competition and Superconductivity in κ-(BEDT-TTF)2X: Importance of Intermolecular Coulomb Interactions

    NASA Astrophysics Data System (ADS)

    Watanabe, Hiroshi; Seo, Hitoshi; Yunoki, Seiji

    2017-03-01

    We theoretically study the competition among different electronic phases in molecular conductors κ-(BEDT-TTF)2X. The ground-state properties of a 3/4-filled extended Hubbard model with the κ-type geometry are investigated by a variational Monte Carlo method. We find various competing phases: dimer-Mott insulator, polar charge-ordered insulator, 3-fold charge-ordered metal, and superconductivity, whose pairing symmetry is an "extended-s + dx2 - y2"-wave type. Our results show that the superconducting phase is stabilized not on the verge of the Mott metal-insulator transition but near charge order instabilities, clearly indicating the importance of the intradimer charge degree of freedom and the intermolecular Coulomb interactions, beyond the simple description of the half-filled Hubbard model.

  10. Separable wave equation for three Coulomb interacting particles

    NASA Astrophysics Data System (ADS)

    Colavecchia, F. D.; Gasaneo, G.; Garibotti, C. R.

    1998-02-01

    We consider a separable approximation to the Schrödinger equation for the three-body Coulomb problem and found its exact solution above the ionization threshold. This wave function accounts for different possible asymptotic behaviors and reduces to the well-known product of three two-body Coulomb waves (C3) for scattering conditions. The momenta and position-dependent modifications recently proposed for the Sommerfeld parameters, as an improvement to the C3 model, are analyzed. We show how these changes can be included in our model as a suitable physically based variations in the separable approximation for the wave equation.

  11. High-T C superconductivity in Cs3C60 compounds governed by local Cs–C60 Coulomb interactions

    NASA Astrophysics Data System (ADS)

    Harshman, Dale R.; Fiory, Anthony T.

    2017-04-01

    Unique among alkali-doped A 3C60 fullerene compounds, the A15 and fcc forms of Cs3C60 exhibit superconducting states varying under hydrostatic pressure with highest transition temperatures at T\\text{C}\\text{meas}   =  38.3 and 35.2 K, respectively. Herein it is argued that these two compounds under pressure represent the optimal materials of the A 3C60 family, and that the C60-associated superconductivity is mediated through Coulombic interactions with charges on the alkalis. A derivation of the interlayer Coulombic pairing model of high-T C superconductivity employing non-planar geometry is introduced, generalizing the picture of two interacting layers to an interaction between charge reservoirs located on the C60 and alkali ions. The optimal transition temperature follows the algebraic expression, T C0  =  (12.474 nm2 K)/ℓζ, where ℓ relates to the mean spacing between interacting surface charges on the C60 and ζ is the average radial distance between the C60 surface and the neighboring Cs ions. Values of T C0 for the measured cation stoichiometries of Cs3‑x C60 with x  ≈  0 are found to be 38.19 and 36.88 K for the A15 and fcc forms, respectively, with the dichotomy in transition temperature reflecting the larger ζ and structural disorder in the fcc form. In the A15 form, modeled interacting charges and Coulomb potential e2/ζ are shown to agree quantitatively with findings from nuclear-spin relaxation and mid-infrared optical conductivity. In the fcc form, suppression of T\\text{C}\\text{meas} below T C0 is ascribed to native structural disorder. Phononic effects in conjunction with Coulombic pairing are discussed.

  12. High-T C superconductivity in Cs3C60 compounds governed by local Cs-C60 Coulomb interactions.

    PubMed

    Harshman, Dale R; Fiory, Anthony T

    2017-02-02

    Unique among alkali-doped A 3C60 fullerene compounds, the A15 and fcc forms of Cs3C60 exhibit superconducting states varying under hydrostatic pressure with highest transition temperatures at [Formula: see text]  =  38.3 and 35.2 K, respectively. Herein it is argued that these two compounds under pressure represent the optimal materials of the A 3C60 family, and that the C60-associated superconductivity is mediated through Coulombic interactions with charges on the alkalis. A derivation of the interlayer Coulombic pairing model of high-T C superconductivity employing non-planar geometry is introduced, generalizing the picture of two interacting layers to an interaction between charge reservoirs located on the C60 and alkali ions. The optimal transition temperature follows the algebraic expression, T C0  =  (12.474 nm(2) K)/ℓζ, where ℓ relates to the mean spacing between interacting surface charges on the C60 and ζ is the average radial distance between the C60 surface and the neighboring Cs ions. Values of T C0 for the measured cation stoichiometries of Cs3-x C60 with x  ≈  0 are found to be 38.19 and 36.88 K for the A15 and fcc forms, respectively, with the dichotomy in transition temperature reflecting the larger ζ and structural disorder in the fcc form. In the A15 form, modeled interacting charges and Coulomb potential e(2)/ζ are shown to agree quantitatively with findings from nuclear-spin relaxation and mid-infrared optical conductivity. In the fcc form, suppression of [Formula: see text] below T C0 is ascribed to native structural disorder. Phononic effects in conjunction with Coulombic pairing are discussed.

  13. Coulomb-tail effect of electron-electron interaction on nonsequential double ionization

    NASA Astrophysics Data System (ADS)

    Zhou, Yueming; Huang, Cheng; Lu, Peixiang

    2011-08-01

    With the classical ensemble model, we investigate the manifestations of the Coulomb tail of electron-electron interaction in nonsequential double ionization by comparing the results from the short-range electron-electron interaction with those from the Coulombic electron-electron interaction. At the intensity below the recollision threshold, the two-electron momentum distributions in the direction parallel to the laser polarization show an anticorrelated behavior for the Coulombic electron-electron interaction while a correlated behavior for the short-range interaction, which indicates the responsibility of the Coulomb tail of the electron-electron interaction for the experimentally observed anticorrelated emission [Y. Liu, S. Tschuch, A. Rudenko, M. Durr, M. Siegel, U. Morgner, R. Moshammer, and J. Ullrich, Phys. Rev. Lett.PRLTAO0031-900710.1103/PhysRevLett.101.053001 101, 053001 (2008)]. In the transverse direction, for the Coulombic electron-electron interaction, the two electrons exhibit no effect of repulsion at an intensity below the recollision threshold while a strong repulsion effect at an intensity above the threshold, which becomes weaker as the laser intensity further increases. Back analysis shows that the role of the Coulomb tail of electron-electron interaction leads asymmetric energy sharing (AES) to be prevalent at recollision. This AES results in the two electrons leaving the ion at different times or with different initial momenta, which is responsible for the anticorrelated behavior in the parallel direction and the intensity-dependent repulsion effect in the transverse direction.

  14. Coulomb-tail effect of electron-electron interaction on nonsequential double ionization

    SciTech Connect

    Zhou Yueming; Huang Cheng; Lu Peixiang

    2011-08-15

    With the classical ensemble model, we investigate the manifestations of the Coulomb tail of electron-electron interaction in nonsequential double ionization by comparing the results from the short-range electron-electron interaction with those from the Coulombic electron-electron interaction. At the intensity below the recollision threshold, the two-electron momentum distributions in the direction parallel to the laser polarization show an anticorrelated behavior for the Coulombic electron-electron interaction while a correlated behavior for the short-range interaction, which indicates the responsibility of the Coulomb tail of the electron-electron interaction for the experimentally observed anticorrelated emission [Y. Liu, S. Tschuch, A. Rudenko, M. Durr, M. Siegel, U. Morgner, R. Moshammer, and J. Ullrich, Phys. Rev. Lett. 101, 053001 (2008)]. In the transverse direction, for the Coulombic electron-electron interaction, the two electrons exhibit no effect of repulsion at an intensity below the recollision threshold while a strong repulsion effect at an intensity above the threshold, which becomes weaker as the laser intensity further increases. Back analysis shows that the role of the Coulomb tail of electron-electron interaction leads asymmetric energy sharing (AES) to be prevalent at recollision. This AES results in the two electrons leaving the ion at different times or with different initial momenta, which is responsible for the anticorrelated behavior in the parallel direction and the intensity-dependent repulsion effect in the transverse direction.

  15. Isospin effect of Coulomb interaction on the dissipation and fragmentation in intermediate energy heavy ion collisions

    SciTech Connect

    Liu Jianye; Guo Wenjun; Gao Yuanyi; Xing Yongzhong; Li Xiguo

    2004-09-01

    We investigate separately the isospin effects of Coulomb interaction and symmetry potential on the dissipation and fragmentation in the intermediate energy heavy ion collisions by using isospin-dependent quantum molecular dynamics model. The calculated results show that the Coulomb interaction induces the reductions of both isospin fractionation ratio and nuclear stopping (momentum dissipation). However, the Coulomb interaction not only does not change obviously the strong isospin effect of the symmetry potential on the isospin fractionation ratio but also does not change obviously that of in-medium two-body collision on the nuclear stopping. On the contrary, the symmetry potential induces the enhancement of the isospin fractionation ratio but it is insensitive to the nuclear stopping. Finally, the competition between the Coulomb interaction and symmetry potential induces the reductions of both isospin fractionation ratio and nuclear stopping for two forms of symmetry potentials in this paper.

  16. Coulomb-interaction-dependent effect of high-order sideband generation in an optomechanical system

    NASA Astrophysics Data System (ADS)

    Kong, Cui; Xiong, Hao; Wu, Ying

    2017-03-01

    High-order sideband generation in an optomechanical system coupled to a charged object is discussed, and the features of Coulomb-interaction-dependent effect are identified. We show that the Coulomb-interaction-dependent effect of high-order sideband generation exhibits essential difference between the case of weak control field and strong control field. In the weak control field case, the output spectra are in the perturbative regime and there is hardly any Coulomb-interaction-dependent effect in an optomechanical system coupling to an object with a small amount of charge. In the strong control field case, the output spectra are in the nonperturbative regime and robust Coulomb-interaction-dependent effect arises even if there are few charges. The amplitudes of specific sidebands are also discussed, and it is shown that Coulomb interaction plays an important role in achieving optomechanical control. Due to the extremely sensitive charge number, the Coulomb-interaction-dependent effect of high-order sideband generation is remarkable in many aspects and may be used to precision measurement of electrical charges beyond the linearized optomechanical interaction.

  17. The effect of Coulomb interactions on thermoelectric properties of quantum dots

    NASA Astrophysics Data System (ADS)

    Zimbovskaya, Natalya; Kuzmin, Valery

    2014-03-01

    Thermoelectric effects in a quantum dot coupled to the source and drain charge reservoirs are explored using a nonequilibrium Green's functions formalism beyond the Hartree-Fock approxomation. We concentrate on theoretical analysis of the influence of Coulomb interactions on thermopower and the figure of merit ZT . Obtained results show that Coulomb interactions between charge carriers on the dot significantly contribute to its thermoelectric properties. In the present work, we trace the transition from the Coulomb blockade regime to Kondo regime in the thermoelectric properties of the quantum dot which occurs when we gradually strengthen the coupling of the dot to the charge reservoirs. We show that within the Coulomb blockade regime (when the coupling of the dot to the leads is weak compared to the characteristic strength of the charge carriers interactions) thermoelectric characteristics of the dot display distinct features caused by Coulomb interactions. These features indicate possibilities of enhancement of thermoelectric efficiency of the considered systems. Within the Kondo regime, when the couplings of the dot to the leads became stronger, the influence of Coulomb interactions declines bringing a decrease in the the thermoelectric efficiency.

  18. Effects of coulomb repulsion on conductivity of heterojunction carbon nanotube quantum dots with spin-orbital coupling and interacting leads

    NASA Astrophysics Data System (ADS)

    Ogloblya, O. V.; Kuznietsova, H. M.; Strzhemechny, Y. M.

    2017-01-01

    We performed numerical studies for the conductance of a heterojunction carbon nanotube quantum dot (QD) with an extra spin orbital quantum number and a conventional QD in which the electron state is determined only by the spin quantum number. Our computational approach took into account the spin-orbit interaction and the Coulomb repulsion both between electrons on a QD as well as between the QD electron and the contacts. We utilized an approach based on the Keldysh non-equilibrium Green's function formalism as well as the equation of motion technique. We focused on the case of a finite Coulombic on-site repulsion and considered two possible cases of applied voltage: spin bias and conventional bias. For the system of interest we obtained bias spectroscopy diagrams, i.e. contour charts showing dependence of conductivity on two variables - voltage and the energy level position in a QD - which can be controlled by the plunger gate voltage. The finite Coulombic repulsion splits the density of states into two distinct maxima with the energy separation between them controlled by that parameter. It was also shown that an increase of either the value of the on-site Coulomb repulsion in a QD or the parameter of the Coulomb repulsion between the electrons in the QD and the contacts leads to an overall shift of the density of electronic states dependence toward higher energy values. Presence of the QD-lead interaction yields formation of a new pair of peaks in the differential conductance dependence. We also show that existence of four quantum states in a QD leads to abrupt changes in the density of states. These results could be beneficial for potential applications in nanotube-based amperometric sensors.

  19. Solution of two-body relativistic bound state equations with confining plus Coulomb interactions

    NASA Technical Reports Server (NTRS)

    Maung, Khin Maung; Kahana, David E.; Norbury, John W.

    1992-01-01

    Studies of meson spectroscopy have often employed a nonrelativistic Coulomb plus Linear Confining potential in position space. However, because the quarks in mesons move at an appreciable fraction of the speed of light, it is necessary to use a relativistic treatment of the bound state problem. Such a treatment is most easily carried out in momentum space. However, the position space Linear and Coulomb potentials lead to singular kernels in momentum space. Using a subtraction procedure we show how to remove these singularities exactly and thereby solve the Schroedinger equation in momentum space for all partial waves. Furthermore, we generalize the Linear and Coulomb potentials to relativistic kernels in four dimensional momentum space. Again we use a subtraction procedure to remove the relativistic singularities exactly for all partial waves. This enables us to solve three dimensional reductions of the Bethe-Salpeter equation. We solve six such equations for Coulomb plus Confining interactions for all partial waves.

  20. Influence of the Coulomb interaction on the exchange coupling in granular magnets

    NASA Astrophysics Data System (ADS)

    Udalov, O. G.; Beloborodov, I. S.

    2017-04-01

    We develop a theory of the exchange interaction between ferromagnetic (FM) metallic grains embedded into insulating matrix by taking into account the Coulomb blockade effects. For bulk ferromagnets separated by the insulating layer the exchange interaction strongly depends on the height and thickness of the tunneling barrier created by the insulator. We show that for FM grains embedded into insulating matrix the exchange coupling additionally depends on the dielectric properties of this matrix due to the Coulomb blockade effects. In particular, the FM coupling decreases with decreasing the dielectric permittivity of insulating matrix. We find that the change in the exchange interaction due to the Coulomb blockade effects can be a few tens of percent. Also, we study dependence of the intergrain exchange interaction on the grain size and other parameters of the system.

  1. Probing interband coulomb interactions in semiconductor nanostructures with 2D double-quantum coherence spectroscopy.

    PubMed

    Velizhanin, Kirill A; Piryatinski, Andrei

    2011-05-12

    Employing the interband exciton scattering model, we have derived a closed set of equations determining the 2D double-quantum coherence signal sensitive to the interband Coulomb interactions (i.e., many-body Coulomb interactions leading to the couplings between exciton and biexciton bands) in semiconductor nanostructures such as nanocrystals, quantum wires, wells, and carbon nanotubes. Our general analysis of 2D double-quantum coherence resonances has demonstrated that the interband Coulomb interactions lead to new cross-peaks whose appearance can be interpreted as a result of exciton and biexciton state mixing. The presence of the strongly coupled resonant states and weakly coupled background of off-resonant states can significantly simplify cross-peak analysis by eliminating the congested background spectrum. Our simulations of the 2D double-quantum coherence signal in PbSe NCs have validated this approach.

  2. Optimal Hubbard models for materials with nonlocal Coulomb interactions: graphene, silicene, and benzene.

    PubMed

    Schüler, M; Rösner, M; Wehling, T O; Lichtenstein, A I; Katsnelson, M I

    2013-07-19

    To understand how nonlocal Coulomb interactions affect the phase diagram of correlated electron materials, we report on a method to approximate a correlated lattice model with nonlocal interactions by an effective Hubbard model with on-site interactions U(*) only. The effective model is defined by the Peierls-Feynman-Bogoliubov variational principle. We find that the local part of the interaction U is reduced according to U(*)=U-V[over ¯], where V[over ¯] is a weighted average of nonlocal interactions. For graphene, silicene, and benzene we show that the nonlocal Coulomb interaction can decrease the effective local interaction by more than a factor of 2 in a wide doping range.

  3. Probing the tides in interacting galaxy pairs

    NASA Technical Reports Server (NTRS)

    Borne, Kirk D.

    1990-01-01

    Detailed spectroscopic and imaging observations of colliding elliptical galaxies revealed unmistakable diagnostic signatures of the tidal interactions. It is possible to compare both the distorted luminosity distributions and the disturbed internal rotation profiles with numerical simulations in order to model the strength of the tidal gravitational field acting within a given pair of galaxies. Using the best-fit numerical model, one can then measure directly the mass of a specific interacting binary system. This technique applies to individual pairs and therefore complements the classical methods of measuring the masses of galaxy pairs in well-defined statistical samples. The 'personalized' modeling of galaxy pairs also permits the derivation of each binary's orbit, spatial orientation, and interaction timescale. Similarly, one can probe the tides in less-detailed observations of disturbed galaxies in order to estimate some of the physical parameters for larger samples of interacting galaxy pairs. These parameters are useful inputs to the more universal problems of (1) the galaxy merger rate, (2) the strength and duration of the driving forces behind tidally stimulated phenomena (e.g., starbursts and maybe quasi steller objects), and (3) the identification of long-lived signatures of interaction/merger events.

  4. Influence of the coulomb interaction on the liquid-gas phase transition and nuclear multifragmentation.

    PubMed

    Gulminelli, F; Chomaz, Ph; Raduta, Al H; Raduta, Ad R

    2003-11-14

    The liquid-gas phase transition is analyzed from the topologic properties of the event distribution in the observables space. A multicanonical formalism allows one to directly relate the standard phase transition with neutral particles to the case where the nonsaturating Coulomb interaction is present, and to interpret the Coulomb effect as a deformation of the probability distributions and a rotation of the order parameter. This formalism is applied to a statistical multifragmentation model and consequences for the nuclear multifragmentation phase transitions are drawn.

  5. Assessing Paired Orals: Raters' Orientation to Interaction

    ERIC Educational Resources Information Center

    Ducasse, Ana Maria; Brown, Annie

    2009-01-01

    Speaking tasks involving peer-to-peer candidate interaction are increasingly being incorporated into language proficiency assessments, in both large-scale international testing contexts, and in smaller-scale, for example course-related, ones. This growth in the popularity and use of paired and group orals has stimulated research, particularly into…

  6. Electron-phonon interaction and pairing mechanism in superconducting Ca-intercalated bilayer graphene

    PubMed Central

    Margine, E. R.; Lambert, Henry; Giustino, Feliciano

    2016-01-01

    Using the ab initio anisotropic Eliashberg theory including Coulomb interactions, we investigate the electron-phonon interaction and the pairing mechanism in the recently-reported superconducting Ca-intercalated bilayer graphene. We find that C6CaC6 can support phonon-mediated superconductivity with a critical temperature Tc = 6.8–8.1 K, in good agreement with experimental data. Our calculations indicate that the low-energy Caxy vibrations are critical to the pairing, and that it should be possible to resolve two distinct superconducting gaps on the electron and hole Fermi surface pockets. PMID:26892805

  7. Effect of long-range repulsive Coulomb interactions on packing structure of adhesive particles.

    PubMed

    Chen, Sheng; Li, Shuiqing; Liu, Wenwei; Makse, Hernán A

    2016-02-14

    The packing of charged micron-sized particles is investigated using discrete element simulations based on adhesive contact dynamic model. The formation process and the final obtained structures of ballistic packings are studied to show the effect of interparticle Coulomb force. It is found that increasing the charge on particles causes a remarkable decrease of the packing volume fraction ϕ and the average coordination number 〈Z〉, indicating a looser and chainlike structure. Force-scaling analysis shows that the long-range Coulomb interaction changes packing structures through its influence on particle inertia before they are bonded into the force networks. Once contact networks are formed, the expansion effect caused by repulsive Coulomb forces are dominated by short-range adhesion. Based on abundant results from simulations, a dimensionless adhesion parameter Ad*, which combines the effects of the particle inertia, the short-range adhesion and the long-range Coulomb interaction, is proposed and successfully scales the packing results for micron-sized particles within the latest derived adhesive loose packing (ALP) regime. The structural properties of our packings follow well the recent theoretical prediction which is described by an ensemble approach based on a coarse-grained volume function, indicating some kind of universality in the low packing density regime of the phase diagram regardless of adhesion or particle charge. Based on the comprehensive consideration of the complicated inter-particle interactions, our findings provide insight into the roles of short-range adhesion and repulsive Coulomb force during packing formation and should be useful for further design of packings.

  8. Many-body effects of Coulomb interaction on Landau levels in graphene

    NASA Astrophysics Data System (ADS)

    Sokolik, A. A.; Zabolotskiy, A. D.; Lozovik, Yu. E.

    2017-03-01

    In strong magnetic fields, massless electrons in graphene populate relativistic Landau levels with the square-root dependence of each level energy on its number and magnetic field. Interaction-induced deviations from this single-particle picture were observed in recent experiments on cyclotron resonance and magneto-Raman scattering. Previous attempts to calculate such deviations theoretically using the unscreened Coulomb interaction resulted in overestimated many-body effects. This work presents many-body calculations of cyclotron and magneto-Raman transitions in single-layer graphene in the presence of Coulomb interaction, which is statically screened in the random-phase approximation. We take into account self-energy and excitonic effects as well as Landau level mixing, and achieve good agreement of our results with the experimental data for graphene on different substrates. The important role of a self-consistent treatment of the screening is found.

  9. Paired and interacting galaxies: Conference summary

    NASA Technical Reports Server (NTRS)

    Norman, Colin A.

    1990-01-01

    The author gives a summary of the conference proceedings. The conference began with the presentation of the basic data sets on pairs, groups, and interacting galaxies with the latter being further discussed with respect to both global properties and properties of the galactic nuclei. Then followed the theory, modelling and interpretation using analytic techniques, simulations and general modelling for spirals and ellipticals, starbursts and active galactic nuclei. Before the conference the author wrote down the three questions concerning pairs, groups and interacting galaxies that he hoped would be answered at the meeting: (1) How do they form, including the role of initial conditions, the importance of subclustering, the evolution of groups to compact groups, and the fate of compact groups; (2) How do they evolve, including issues such as relevant timescales, the role of halos and the problem of overmerging, the triggering and enhancement of star formation and activity in the galactic nuclei, and the relative importance of dwarf versus giant encounters; and (3) Are they important, including the frequency of pairs and interactions, whether merging and interactions are very important aspects of the life of a normal galaxy at formation, during its evolution, in forming bars, shells, rings, bulges, etc., and in the formation and evolution of active galaxies? Where possible he focuses on these three central issues in the summary.

  10. Quasiparticle weight and renormalized Fermi velocity of graphene with long-range Coulomb interactions

    NASA Astrophysics Data System (ADS)

    Tang, Ho-Kin; Leaw, Jia Ning; Rodrigues, J. N. B.; Sengupta, P.; Assaad, F. F.; Adam, S.

    In this work, we study the effects of realistic Coulomb interactions in graphene using a projective quantum Monte Carlo simulation of electrons at half-filing on a honeycomb lattice. We compute the quasiparticle residue, the renormalized Fermi velocity and the antiferromagnetic order parameter as a function of both the long-range and short-range components of the Coulomb potential. We find that the Mott insulator transition is determined mostly by the short-range interaction and is consistent with the Gross-Neveu-Yukawa critical theory. Far from the critical point and in the semi-metallic regime, we find that the Fermi-velocity and quasiparticle residue are influenced by the long-range tail of the Coulomb potential, and for very small interaction strength are consistent with predictions of first order perturbation theory. For experimentally relevant and stronger values of the long-range interaction, our numerical data contradicts prediction from both perturbation theory and the renormalization group approaches. This work was supported by Singapore National Research Foundation (NRF-NRFF2012-01 and CA2DM mid-size Centre), Singapore Ministry of Education(Yale-NUS College R-607-265-01312 and MOE2014-T2-2-112), and DFG Grant No. AS120/9-1.

  11. Current correlations in an interacting Cooper-pair beam splitter

    NASA Astrophysics Data System (ADS)

    Rech, J.; Chevallier, D.; Jonckheere, T.; Martin, T.

    2012-01-01

    We propose an approach allowing the computation of currents and their correlations in interacting multiterminal mesoscopic systems involving quantum dots coupled to normal and/or superconducting leads. The formalism relies on the expression of branching currents and noise crossed correlations in terms of one- and two-particle Green's functions for the dots electrons, which are then evaluated self-consistently within a conserving approximation. We then apply this to the Cooper-pair beam-splitter setup recently proposed [L. Hofstetter , Nature (London)NATUAS0028-083610.1038/nature08432 461, 960 (2009); Phys. Rev. Lett.PRLTAO0031-900710.1103/PhysRevLett.107.136801 107, 136801 (2011); L. G. Herrmann , Phys. Rev. Lett.PRLTAO0031-900710.1103/PhysRevLett.104.026801 104, 026801 (2010)], which we model as a double quantum dot with weak interactions, connected to a superconducting lead and two normal ones. Our method not only enables us to take into account a local repulsive interaction on the dots, but also to study its competition with the direct tunneling between dots. Our results suggest that even a weak Coulomb repulsion tends to favor positive current cross correlations in the antisymmetric regime (where the dots have opposite energies with respect to the superconducting chemical potential).

  12. Calculation of the matrix elements of the Coulomb interaction involving relativistic hydrogenic wave functions

    NASA Astrophysics Data System (ADS)

    Sarkadi, L.

    2017-03-01

    The program MTRDCOUL [1] calculates the matrix elements of the Coulomb interaction between a charged particle and an atomic electron, ∫ ψf∗ (r) ∣ R - r∣-1ψi(r) d r. Bound-free transitions are considered, and relativistic hydrogenic wave functions are used. In this revised version a bug discovered in the F3Y CPC Program Library subprogram [2] is fixed.

  13. Correlated wave functions for three-particle systems with Coulomb interaction - The muonic helium atom

    NASA Technical Reports Server (NTRS)

    Huang, K.-N.

    1977-01-01

    A computational procedure for calculating correlated wave functions is proposed for three-particle systems interacting through Coulomb forces. Calculations are carried out for the muonic helium atom. Variational wave functions which explicitly contain interparticle coordinates are presented for the ground and excited states. General Hylleraas-type trial functions are used as the basis for the correlated wave functions. Excited-state energies of the muonic helium atom computed from 1- and 35-term wave functions are listed for four states.

  14. Self-Consistent Monte Carlo Study of the Coulomb Interaction under Nano-Scale Device Structures

    NASA Astrophysics Data System (ADS)

    Sano, Nobuyuki

    2011-03-01

    It has been pointed that the Coulomb interaction between the electrons is expected to be of crucial importance to predict reliable device characteristics. In particular, the device performance is greatly degraded due to the plasmon excitation represented by dynamical potential fluctuations in high-doped source and drain regions by the channel electrons. We employ the self-consistent 3D Monte Carlo (MC) simulations, which could reproduce both the correct mobility under various electron concentrations and the collective plasma waves, to study the physical impact of dynamical potential fluctuations on device performance under the Double-gate MOSFETs. The average force experienced by an electron due to the Coulomb interaction inside the device is evaluated by performing the self-consistent MC simulations and the fixed-potential MC simulations without the Coulomb interaction. Also, the band-tailing associated with the local potential fluctuations in high-doped source region is quantitatively evaluated and it is found that the band-tailing becomes strongly dependent of position in real space even inside the uniform source region. This work was partially supported by Grants-in-Aid for Scientific Research B (No. 2160160) from the Ministry of Education, Culture, Sports, Science and Technology in Japan.

  15. Transport properties of an Aharonov-Bohm ring with strong interdot Coulomb interaction.

    PubMed

    Liu, Yu-Shen; Chen, Hao; Yang, Xi-Feng

    2007-06-20

    Based on the Keldysh Green's function technique and the equation-of-motion method, we investigate theoretically the electronic transport properties of an Aharonov-Bohm ring with embedded coupled double quantum dots connected to two electrodes in a symmetrical parallel configuration in the presence of strong interdot Coulomb interaction. Special attention is paid to the effects of the interdot Coulomb interaction on the transport properties. It has been shown numerically that the interdot Coulomb interaction gives rise to four electronic states in the ring. The quantum interferences between two strongly coupled electronic states and two weakly coupled ones lead to two Breit-Wigner and two Fano resonances in the linear conductance spectrum with the magnetic flux switched on or the imbalance between the energy levels of two quantum dots. The positions and shapes of the four resonances can be controlled by adjusting the magnetic flux through the device or energy levels of the two quantum dots. When the Fermi energy levels in the leads sweep across the weakly coupled electronic states, the negative differential conductance (NDC) is developed in the current-voltage characteristics for the non-equilibrium case.

  16. Magnetic field effect on the Coulomb interaction of acceptors in semimagnetic quantum dot

    SciTech Connect

    Kalpana, P.; Merwyn, A.; Nithiananthi, P.; Jayakumar, K.; Reuben, Jasper D.

    2015-06-24

    The Coulomb interaction of holes in a Semimagnetic Cd{sub 1-x}Mn{sub x}Te / CdTe Spherical and Cubical Quantum Dot (SMQD) in a magnetic field is studied using variational approach in the effective mass approximation. Since these holes in QD show a pronounced collective behavior, while distinct single particle phenomena is suppressed, their interaction in confined potential becomes very significant. It has been observed that acceptor-acceptor interaction is more in cubical QD than in spherical QD which can be controlled by the magnetic field. The results are presented and discussed.

  17. Probing molecular interaction in ionic liquids by low frequency spectroscopy: Coulomb energy, hydrogen bonding and dispersion forces.

    PubMed

    Fumino, Koichi; Reimann, Sebastian; Ludwig, Ralf

    2014-10-28

    Ionic liquids are defined as salts composed solely of ions with melting points below 100 °C. These remarkable liquids have unique and fascinating properties and offer new opportunities for science and technology. New combinations of ions provide changing physical properties and thus novel potential applications for this class of liquid materials. To a large extent, the structure and properties of ionic liquids are determined by the intermolecular interaction between anions and cations. In this perspective we show that far infrared and terahertz spectroscopy are suitable methods for studying the cation-anion interaction in these Coulomb fluids. The interpretation of the measured low frequency spectra is supported by density functional theory calculations and molecular dynamics simulations. We present results for selected aprotic and protic ionic liquids and their mixtures with molecular solvents. In particular, we focus on the strength and type of intermolecular interaction and how both parameters are influenced by the character of the ions and their combinations. We show that the total interaction between cations and anions is a result of a subtle balance between Coulomb forces, hydrogen bonds and dispersion forces. For protic ionic liquids we could measure distinct vibrational modes in the low frequency spectra indicating clearly the cation-anion interaction characterized by linear and medium to strong hydrogen bonds. Using isotopic substitution we have been able to dissect frequency shifts related to pure interaction strength between cations and anions and to different reduced masses only. In this context we also show how these different types of interaction may influence the physical properties of ionic liquids such as the melting point, viscosity or enthalpy of vaporization. Furthermore we demonstrate that low frequency spectroscopy can also be used for studying ion speciation. Low vibrational features can be assigned to contact ion pairs and solvent separated

  18. Effects of anisotropy and Coulomb interactions on quantum transport in a quadruple quantum-dot structure

    NASA Astrophysics Data System (ADS)

    Kagan, M. Yu.; Val'kov, V. V.; Aksenov, S. V.

    2017-01-01

    We present an analytical and numerical investigation of the spectral and transport properties of a quadruple quantum-dot (QQD) structure which is one of the popular low-dimensional systems in the context of fundamental quantum physics study, future electronic applications, and quantum calculations. The density of states, occupation numbers, and conductance of the structure were analyzed using the nonequilibrium Green's functions in the tight-binding approach and the equation-of-motion method. In particular the anisotropy of hopping integrals and on-site electron energies as well as the effects of the finite intra- and interdot Coulomb interactions were investigated. It was found out that the anisotropy of the kinetic processes in the system leads to the Fano-Feshbach asymmetrical peak. We demonstrated that the conductance of the QQD device has a wide insulating band with steep edges separating triple-peak structures if the intradot Coulomb interactions are taken into account. The interdot Coulomb correlations between the central QDs result in the broadening of this band and the occurrence of an additional band with low conductance due to the Fano antiresonances. It was shown that in this case the conductance of the anisotropic QQD device can be dramatically changed by tuning the anisotropy of on-site electron energies.

  19. Impacts of coulomb interactions on the magnetic responses of excitonic complexes in single semiconductor nanostructures.

    PubMed

    Chang, Wen-Hao; Lin, Chia-Hsien; Fu, Ying-Jhe; Lin, Ta-Chun; Lin, Hsuan; Cheng, Shuen-Jen; Lin, Sheng-Di; Lee, Chien-Ping

    2010-01-21

    We report on the diamagnetic responses of different exciton complexes in single InAs/GaAs self-assembled quantum dots (QDs) and quantum rings (QRs). For QDs, the imbalanced magnetic responses of inter-particle Coulomb interactions play a crucial role in the diamagnetic shifts of excitons (X), biexcitons (XX), and positive trions (X-). For negative trions (X-) in QDs, anomalous magnetic responses are observed, which cannot be described by the conventional quadratic energy shift with the magnetic field. The anomalous behavior is attributed to the apparent change in the electron wave function extent after photon emission due to the strong Coulomb attraction by the hole in its initial state. In QRs, the diamagnetic responses of X and XX also show different behaviors. Unlike QDs, the diamagnetic shift of XX in QRs is considerably larger than that of X. The inherent structural asymmetry combined with the inter-particle Coulomb interactions makes the wave function distribution of XX very different from that of X in QRs. Our results suggest that the phase coherence of XX in QRs may survive from the wave function localization due to the structural asymmetry or imperfections.

  20. Transport coefficients of graphene: Interplay of impurity scattering, Coulomb interaction, and optical phonons

    NASA Astrophysics Data System (ADS)

    Xie, Hong-Yi; Foster, Matthew S.

    2016-05-01

    We study the electric and thermal transport of the Dirac carriers in monolayer graphene using the Boltzmann-equation approach. Motivated by recent thermopower measurements [F. Ghahari, H.-Y. Xie, T. Taniguchi, K. Watanabe, M. S. Foster, and P. Kim, Phys. Rev. Lett. 116, 136802 (2016), 10.1103/PhysRevLett.116.136802], we consider the effects of quenched disorder, Coulomb interactions, and electron-optical-phonon scattering. Via an unbiased numerical solution to the Boltzmann equation we calculate the electrical conductivity, thermopower, and electronic component of the thermal conductivity, and discuss the validity of Mott's formula and of the Wiedemann-Franz law. An analytical solution for the disorder-only case shows that screened Coulomb impurity scattering, although elastic, violates the Wiedemann-Franz law even at low temperature. For the combination of carrier-carrier Coulomb and short-ranged impurity scattering, we observe the crossover from the interaction-limited (hydrodynamic) regime to the disorder-limited (Fermi-liquid) regime. In the former, the thermopower and the thermal conductivity follow the results anticipated by the relativistic hydrodynamic theory. On the other hand, we find that optical phonons become non-negligible at relatively low temperatures and that the induced electron thermopower violates Mott's formula. Combining all of these scattering mechanisms, we obtain the thermopower that quantitatively coincides with the experimental data.

  1. The role of Coulomb interaction in thermoelectric effects of an Aharonov-Bohm interferometer.

    PubMed

    Liu, Yu-Shen; Zhang, De-Bao; Yang, Xi-Feng; Feng, Jin-Fu

    2011-06-03

    We investigate the thermoelectric effects of an Aharonov-Bohm (AB) interferometer with a quantum dot (QD) embedded in each of its arms, where the intra-dot Coulomb interaction between electrons in each QD is taken into account. Using Green's function methods and the equation of motion (EOM) technique, we find that the Seebeck coefficient and Lorenz number can be strongly enhanced when the chemical potential sweeps the molecular states associated with the Fano line-shapes in the transmission spectra, due to quantum interference effects between the bonding and antibonding molecular states. It is found that enhancement of the thermoelectric effects occurs between the two groups of conductance peaks in the presence of strong intra-dot Coulomb interaction-the reason being that a transmission node is developed in the Coulomb blockade regime. In this case, the maximum value of the Lorenz number approaches 10π(2)k(B)(2)/(3e(2)). Its thermoelectric conversion efficiency in the absence of phonon thermal conductance, described by the figure of merit ZT, approaches 2 at room temperature. Therefore, it may be used as a high-efficiency solid-state thermoelectric conversion device under certain circumstances.

  2. Residue Coulomb Interaction Among Isobars and Its Influence in Symmetry Energy of Neutron-Rich Fragment

    NASA Astrophysics Data System (ADS)

    Ma, Chun-Wang; Wang, Shan-Shan; Zhang, Yan-Li; Zhao, Yi-Long; Wei, Hui-Ling

    2015-09-01

    The residue Coulomb interaction (RCI), which affects the result of symmetry-energy coefficient of neutron-rich nucleus in isobaric yield ratio (IYR) method, is difficult to be determined. Four RCI approximations are investigated: (i) The M1-RCI adopting the ac/T (the ratio of Coulomb energy coefficient to temperature) determined from the IYR of mirror-nucleus fragments; (ii) The M2-RCI by fitting the difference between IYRs; (iii) The M3-RCI adopting the standard Coulomb energy at a temperature T = 2 MeV; and (iv) Neglecting the RCI among isobars. The M1-, M2- and M3-RCI are no larger than 0.4. In particular, the M2-RCI is very close to zero. The effects of RCI in asym/T of fragment are also studied. The M1- and M4-asym/T are found to be the lower and upper limitations of asym/T, respectively. The M2-asym/T overlaps the M4-asym/T, which indicates that the M2-RCI is negligible in the IYR method, and the RCI among the three isobars can be neglected. The relative consistent low values of M3-asym/T (7.5 ± 2.5) are found in very neutron-rich isobars. Supported by the Program for Science & Technology Innovation Talents in Universities of Henan Province (13HASTIT046), and Young Teacher Project in Henan Normal University (HNU), China

  3. Effective single-band models for the high-Tc cuprates. I. Coulomb interactions

    NASA Astrophysics Data System (ADS)

    Feiner, L. F.; Jefferson, J. H.; Raimondi, R.

    1996-04-01

    Starting with the three-band extended Hubbard model (or d-p model) widely used to represent the CuO2 planes in the high-Tc cuprates, we make a systematic reduction to an effective single-band model using a previously developed cell-perturbation method. The range of parameters for which this mapping is a good approximation is explored in the full Zaanen-Sawatzky-Allen diagram (copper Coulomb repulsion Ud versus charge-transfer energy ɛ), together with an investigation of the validity of a further mapping to an effective charge-spin (t-J-V) model. The variation of the effective single-band parameters with the parameters of the underlying multi-band model is investigated in detail, and the parameter regime where the model represents the high-Tc cuprates is examined for specific features that might distinguish it from the general case. In particular, we consider the effect of Coulomb repulsions on oxygen (Up) and between copper and oxygen (Vpd). We find that the reduction to an effective single-band model is generally valid for describing the low-energy physics, and that Vpd and Up (unless unrealistically large) actually slightly improve the convergence of the cell-perturbation method. Unlike in the usual single-band Hubbard model, the effective intercell hopping and Coulomb interactions are different for electrons and holes. We find that this asymmetry, which vanishes in the extreme Mott-Hubbard regime (Ud<<ɛ), is quite appreciable in the charge-transfer regime (Ud>~ɛ), particularly for the effective Coulomb interactions. We show that for doped holes (forming Zhang-Rice singlets) on neighboring cells the interaction induced by Vpd can even be attractive due to locally enhanced pd hybridization, while this cannot occur for electrons. The Coulomb interaction induced by Up is always repulsive; in addition Up gives rise to a ferromagnetic spin-spin interaction which opposes antiferromagnetic superexchange. We show that for hole-doped systems this leads to a subtle

  4. Odd frequency pairing of interacting Majorana fermions

    NASA Astrophysics Data System (ADS)

    Huang, Zhoushen; Woelfle, Peter; Balatsky, Alexandar

    Majorana fermions are rising as a promising key component in quantum computation. While the prevalent approach is to use a quadratic (i.e. non-interacting) Majorana Hamiltonian, when expressed in terms of Dirac fermions, generically the Hamiltonian involves interaction terms. Here we focus on the possible pair correlations in a simple model system. We study a model of Majorana fermions coupled to a boson mode and show that the anomalous correlator between different Majorana fermions, located at opposite ends of a topological wire, exhibits odd frequency behavior. It is stabilized when the coupling strength g is above a critical value gc. We use both, conventional diagrammatic theory and a functional integral approach, to derive the gap equation, the critical temperature, the gap function, the critical coupling, and a Ginzburg-Landau theory allowing to discuss a possible subleading admixture of even-frequency pairing. Work supported by USDOE DE-AC52-06NA25396 E304, Knut and Alice Wallenberg Foundation, and ERC DM-321031.

  5. Coulomb-like interaction in nematic emulsions induced by external torques exerted on the colloids.

    PubMed

    Pergamenshchik, V M; Uzunova, V O

    2007-07-01

    An external mechanical torque on colloids immersed in a nematic liquid crystal can induce a Coulomb-like 1/r interaction between them [Lev and Tomchuk, Phys. Rev. E 59, 591 (1999); Lev, ibid. 65, 021709 (2002)]. In this paper we show that the director-mediated Coulomb-like interaction of two colloids is determined by the vectors Gamma perpendicular (1) and Gamma perpendicular (2) of the transverse external torques exerted upon these colloids. We derive the 1/r potential in which the scalar product -(Gamma perpendicular (1) x Gamma perpendicular (2)) of the two torques plays the role of the product of two electrostatic charges. The 1/r interaction is attractive for (Gamma perpendicular (1) x Gamma perpendicular (2))>0 and repulsive for (Gamma perpendicular (1) x Gamma perpendicular (2))<0 ("parallel torques" attract whereas "antiparallel torques" repel each other). The vector of transverse torque determines the two-component "elastic charge" (dyad), which is illustrated by the 1/r2 and 1/r3 terms in the elastic energy (the elastic analogs of the monopole-dipole and dipole-dipole interactions). The general status of the pairwise approach to nematic emulsions is considered in terms of the elastic charge density.

  6. A Fortran program to calculate the matrix elements of the Coulomb interaction involving hydrogenic wave functions

    NASA Astrophysics Data System (ADS)

    Sarkadi, L.

    2017-03-01

    The program MTRXCOUL [1] calculates the matrix elements of the Coulomb interaction between a charged particle and an atomic electron, ∫ψf∗ (r) | R - r | - 1ψi(r) d r. Bound-free transitions are considered, and non-relativistic hydrogenic wave functions are used. In this revised version a bug discovered in the F3Y CPC Program Library (PL) subprogram [2] is fixed. Furthermore, the COULCC CPC PL subprogram [3] applied for the calculations of the radial wave functions of the free states and the Bessel functions is replaced by the CPC PL subprogram DCOUL [4].

  7. Cooperative interactions between paired domain and homeodomain.

    PubMed

    Jun, S; Desplan, C

    1996-09-01

    The Pax proteins are a family of transcriptional regulators involved in many developmental processes in all higher eukaryotes. They are characterized by the presence of a paired domain (PD), a bipartite DNA binding domain composed of two helix-turn-helix (HTH) motifs,the PAI and RED domains. The PD is also often associated with a homeodomain (HD) which is itself able to form homo- and hetero-dimers on DNA. Many of these proteins therefore contain three HTH motifs each able to recognize DNA. However, all PDs recognize highly related DNA sequences, and most HDs also recognize almost identical sites. We show here that different Pax proteins use multiple combinations of their HTHs to recognize several types of target sites. For instance, the Drosophila Paired protein can bind, in vitro, exclusively through its PAI domain, or through a dimer of its HD, or through cooperative interaction between PAI domain and HD. However, prd function in vivo requires the synergistic action of both the PAI domain and the HD. Pax proteins with only a PD appear to require both PAI and RED domains, while a Pax-6 isoform and a new Pax protein, Lune, may rely on the RED domain and HD. We propose a model by which Pax proteins recognize different target genes in vivo through various combinations of their DNA binding domains, thus expanding their recognition repertoire.

  8. Coulomb static stress interactions between simulated M>7 earthquakes and major faults in Southern California

    NASA Astrophysics Data System (ADS)

    Rollins, J. C.; Ely, G. P.; Jordan, T. H.

    2010-12-01

    We calculate the Coulomb stress changes imparted to major Southern California faults by thirteen simulated worst-case-scenario earthquakes for the region, including the “Big Ten” scenarios (Ely et al, in progress). The source models for the earthquakes are variable-slip simulations from the SCEC CyberShake project (Graves et al, 2010). We find strong stress interactions between the San Andreas and subparallel right-lateral faults, thrust faults under the Los Angeles basin, and the left-lateral Garlock Fault. M>7 earthquakes rupturing sections of the southern San Andreas generally decrease Coulomb stress on the San Jacinto and Elsinore faults and impart localized stress increases and decreases to the Garlock, San Cayetano, Puente Hills and Sierra Madre faults. A M=7.55 quake rupturing the San Andreas between Lake Hughes and San Gorgonio Pass increases Coulomb stress on the eastern San Cayetano fault, consistent with Deng and Sykes (1996). M>7 earthquakes rupturing the San Jacinto, Elsinore, Newport-Inglewood and Palos Verdes faults decrease stress on parallel right-lateral faults. A M=7.35 quake on the San Cayetano Fault decreases stress on the Garlock and imparts localized stress increases and decreases to the San Andreas. A M=7.15 quake on the Puente Hills Fault increases stress on the San Andreas and San Jacinto faults, decreases stress on the Sierra Madre Fault and imparts localized stress increases and decreases to the Newport-Inglewood and Palos Verdes faults. A M=7.25 shock on the Sierra Madre Fault increases stress on the San Andreas and decreases stress on the Puente Hills Fault. These findings may be useful for hazard assessment, paleoseismology, and comparison with dynamic stress interactions featuring the same set of earthquakes.

  9. The MV model of the color glass condensate for a finite number of sources including Coulomb interactions

    DOE PAGES

    McLerran, Larry; Skokov, Vladimir V.

    2016-09-19

    We modify the McLerran–Venugopalan model to include only a finite number of sources of color charge. In the effective action for such a system of a finite number of sources, there is a point-like interaction and a Coulombic interaction. The point interaction generates the standard fluctuation term in the McLerran–Venugopalan model. The Coulomb interaction generates the charge screening originating from well known evolution in x. Such a model may be useful for computing angular harmonics of flow measured in high energy hadron collisions for small systems. In this study we provide a basic formulation of the problem on a lattice.

  10. The MV model of the color glass condensate for a finite number of sources including Coulomb interactions

    NASA Astrophysics Data System (ADS)

    McLerran, Larry; Skokov, Vladimir V.

    2017-01-01

    We modify the McLerran-Venugopalan model to include only a finite number of sources of color charge. In the effective action for such a system of a finite number of sources, there is a point-like interaction and a Coulombic interaction. The point interaction generates the standard fluctuation term in the McLerran-Venugopalan model. The Coulomb interaction generates the charge screening originating from well known evolution in x. Such a model may be useful for computing angular harmonics of flow measured in high energy hadron collisions for small systems. In this paper we provide a basic formulation of the problem on a lattice.

  11. Coulomb interaction parameters in bcc iron: an LDA+DMFT study.

    PubMed

    Belozerov, A S; Anisimov, V I

    2014-09-17

    We study the influence of Coulomb interaction parameters on electronic structure and magnetic properties of paramagnetic bcc Fe by means of the local density approximation plus dynamical mean-field theory approach. We consider the local Coulomb interaction in the density-density form as well as in the form with spin rotational invariance approximated by averaging over all directions of the quantization axis. Our results indicate that the magnetic properties of bcc Fe are mainly affected by the Hund's rule coupling J rather than by the Hubbard U. By employing the constrained density functional theory approach in the basis of Wannier functions of spd character, we obtain U = 4 eV and J = 0.9 eV. In spite of the widespread belief that U = 4 eV is too large for bcc Fe, our calculations with the obtained values of U and J result in a satisfactory agreement with the experiment. The correlation effects caused by U are found to be weak even for large U = 6 eV. The agreement between the calculated and experimental Curie temperatures is further improved if J is reduced to 0.8 eV. However, with the decrease of J, the effective local magnetic moment moves further away from the experimental value.

  12. Interaction effects in superconductor/quantum spin Hall devices: Universal transport signatures and fractional Coulomb blockade

    NASA Astrophysics Data System (ADS)

    Aasen, David; Lee, Shu-Ping; Karzig, Torsten; Alicea, Jason

    2016-10-01

    Interfacing s -wave superconductors and quantum spin Hall edges produces time-reversal-invariant topological superconductivity of a type that can not arise in strictly one-dimensional systems. With the aim of establishing sharp fingerprints of this phase, we use renormalization-group methods to extract universal transport characteristics of superconductor/quantum spin Hall heterostructures where the native edge states serve as leads. We determine scaling forms for the conductance through a grounded superconductor and show that the results depend sensitively on the interaction strength in the leads, the size of the superconducting region, and the presence or absence of time-reversal-breaking perturbations. We also study transport across a floating superconducting island isolated by magnetic barriers. Here, we predict e -periodic Coulomb-blockade peaks, as recently observed in nanowire devices [S. M. Albrecht et al., Nature (London) 531, 206 (2016), 10.1038/nature17162], with the added feature that the island can support fractional charge tunable via the relative orientation of the barrier magnetizations. As an interesting corollary, when the magnetic barriers arise from strong interactions at the edge that spontaneously break time-reversal symmetry, the Coulomb-blockade periodicity changes from e to e /2 . These findings suggest several future experiments that probe unique characteristics of topological superconductivity at the quantum spin Hall edge.

  13. Extraordinary waves in two dimensional electron gas with separate spin evolution and Coulomb exchange interaction

    NASA Astrophysics Data System (ADS)

    Andreev, Pavel A.

    2017-02-01

    The hydrodynamics analysis of waves in a two-dimensional degenerate electron gas with a separate spin evolution is presented. The transverse electric field is included along with the longitudinal electric field. The Coulomb exchange interaction is included in the analysis. In contrast with the three-dimensional plasma-like media, the contribution of the transverse electric field is rather small, but it decreases the frequency of the extraordinary wave at small wave vectors. We show the decrease in the frequency of both the extraordinary (Langmuir) wave and the spin-electron acoustic wave due to the exchange interaction. Moreover, spin-electron acoustic waves have negative dispersion at the relatively large spin-polarization. The corresponding dispersion dependencies are presented and analyzed.

  14. Fragmentation and Coulomb explosion of deuterium clusters by the interaction with intense laser pulses

    SciTech Connect

    Isla, M.; Alonso, J.A.

    2005-08-15

    Experiments of Zweiback et al. [Phys. Rev. Lett. 84, 2634 (2000)] on the interaction of intense femtosecond laser pulses with a dense molecular beam of large deuterium clusters have shown that these clusters can lose most of their electrons and explode, in a process known as Coulomb explosion. The collisions between the fast deuterium (D) nuclei give rise to D-D fusion. This has motivated us to carry out computer simulations based on the time-dependent density-functional theory in order to understand the ultrafast processes occurring under these high excitations. In particular we have studied the laser irradiation of the singly charged cluster D{sub 13}{sup +}. The simulations show the occurrence of two different cluster fragmentation behaviors, depending on the intensity of the laser pulse: For not too large intensities, the cluster becomes disassembled in a slow way, whereas for large laser intensities substantial ionization takes place and a violent explosion occurs due to the electrostatic repulsion between the nuclei following the loss of the electrons by the cluster. The fast fragmentation mode fits well into the idea of the Coulomb explosion.

  15. The interacting pair MKN 305/306

    NASA Astrophysics Data System (ADS)

    Dietrich, Matthias

    1990-11-01

    Direct images and spectra at different slit positions of the interacting system Mkn 305/306 are discussed. Both galaxies show starburst properties due to tidal interaction. The morphology and velocity structure of Mkn 306 reveals the strongest warp of a stellar disk so far known. The galaxies Mkn 305 and Mkn 306 form a double system with 30 arcsec separation and having a common envelope at mB greater than or equal to 24.5. Furthermore a small tidal tail west of Mkn 305A, an isophote twist of Mkn 305 and the near identical redshifts of the two galaxies prove that this is a physical pair. Mkn 306 itself was classified as a double nucleus galaxy (Petrosyan et al., 1978). The optical morphology of Mkn 306 has the form of an integral sign which is similar to the radio morphology of strongly warped galaxies (Bottema et al., 1987). But in the optical the warp of the stellar component is normally far weaker than in the radio for the HI-gas. Therefore the authors investigate whether the double nucleus structure of Mkn 306 is real or an artifact due to an extreme warp in the optical. The origin for the warp phenomenon is not clear yet. Direct images of the galaxy system were taken with the Calar Alto 2.2m telescope in the B-band and at La Silla in the r-band using the 2.2m telescope; low dispersion spectra (240 A/mm) as well as high dispersion spectra (56 A/mm) for studying the velocity field were taken with the Calar Alto 3.5m telescope at different position angles. Also a spectrum of Mkn 305 was taken at Calar Alto with the 3.5m telescope covering the whole spectral range (240 A/mm).

  16. Fermi surface versus Fermi sea contributions to intrinsic anomalous and spin Hall effects of multiorbital metals in the presence of Coulomb interaction and spin-Coulomb drag

    NASA Astrophysics Data System (ADS)

    Arakawa, Naoya

    2016-06-01

    Anomalous Hall effect (AHE) and spin Hall effect (SHE) are fundamental phenomena, and their potential for application is great. However, we understand the interaction effects unsatisfactorily, and should have clarified issues about the roles of the Fermi sea term and Fermi surface term of the conductivity of the intrinsic AHE or SHE of an interacting multiorbital metal and about the effects of spin-Coulomb drag on the intrinsic SHE. Here, we resolve the first issue and provide the first step about the second issue by developing a general formalism in the linear response theory with appropriate approximations and using analytic arguments. The most striking result is that even without impurities, the Fermi surface term, a non-Berry-curvature term, plays dominant roles at high or slightly low temperatures. In particular, this Fermi surface term causes the temperature dependence of the dc anomalous Hall or spin Hall conductivity due to the interaction-induced quasiparticle damping and the correction of the dc spin Hall conductivity due to the spin-Coulomb drag. Those results revise our understanding of the intrinsic AHE and SHE. We also find that the differences between the dc anomalous Hall and longitudinal conductivities arise from the difference in the dominant multiband excitations. This not only explains why the Fermi sea term such as the Berry-curvature term becomes important in clean and low-temperature case only for interband transports, but also provides the useful principles on treating the electron-electron interaction in an interacting multiorbital metal for general formalism of transport coefficients. Several correspondences between our results and experiments are finally discussed.

  17. Strength of the effective Coulomb interaction at metal and insulator surfaces.

    PubMed

    Şaşıoğlu, Ersoy; Friedrich, Christoph; Blügel, Stefan

    2012-10-05

    The effective on-site Coulomb interaction (Hubbard U) between localized electrons at crystal surfaces is expected to be enhanced due to the reduced coordination number and reduced subsequent screening. By means of first principles calculations employing the constrained random-phase approximation we show that this is indeed the case for simple metals and insulators but not necessarily for transition metals and insulators that exhibit pronounced surface states. In the latter case, the screening contribution from surface states as well as the influence of the band narrowing increases the electron polarization to such an extent as to overcompensate the decrease resulting from the reduced effective screening volume. The Hubbard U parameter is thus substantially reduced in some cases, e.g., by around 30% for the (100) surface of bcc Cr.

  18. Effective single-band Hubbard model for the cuprates: Coulomb interactions and apical oxygen

    NASA Astrophysics Data System (ADS)

    Feiner, L. F.; Jefferson, J. H.; Raimondi, R.

    1995-02-01

    Starting with the three-band d-p model representing the high- Tc cuprates, we make a systematic reduction to an effective single-band model using a previously developed cell-perturbation method. In particular, we consider the effect of Coulomb repulsions on oxygen ( Up) and between copper and oxygen ( Vpd), and show that the resulting net Coloumb interaction between doped holes on neighbouring cells can be attractive due to locally enhanced pd hybridization, while this cannot occur for electrons. Extending to a five-band model, by including d 3 z2- r2 and apex p z orbitals, we show that there is, in addition to the usual Zhang-Rice singlet, a two-hole cell state which can be low in energy (depending on the proximity of the apicals), and may lead to a breakdown of the effective single-band model.

  19. Strength of effective Coulomb interactions and origin of ferromagnetism in hydrogenated graphene

    NASA Astrophysics Data System (ADS)

    Şaşıoǧlu, E.; Hadipour, H.; Friedrich, C.; Blügel, S.; Mertig, I.

    2017-02-01

    Hydrogenation provides a novel way to tune the electronic properties of graphene. Recent scanning tunneling microscopy experiments have demonstrated that local graphene magnetism can be selectively switched on and off by hydrogen (H) dimers. Employing first-principles calculations in conjunction with the constrained random-phase approximation we determine the strength of the effective Coulomb interaction U in hydrogenated graphene. We find that the calculated U parameters are smaller than the ones in graphene and depend on the H concentration. Moreover, the U parameters are very sensitive to the position of H atoms adsorbed on the graphene lattice. We discuss the instability of the paramagnetic state of the hydrogenated graphene towards the ferromagnetic one on the basis of calculated U parameters within the Stoner model. Spin-polarized calculations reveal that the itinerant ferromagnetism in hydrogenated graphene can be well accounted for by the Stoner model.

  20. Relativistic effects in the photoionization of hydrogen-like ions with screened Coulomb interaction

    SciTech Connect

    Xie, L. Y.; Wang, J. G.; Janev, R. K.

    2014-06-15

    The relativistic effects in the photoionization of hydrogen-like ion with screened Coulomb interaction of Yukawa type are studied for a broad range of screening lengths and photoelectron energies. The bound and continuum wave functions have been determined by solving the Dirac equation. The study is focused on the relativistic effects manifested in the characteristic features of photoionization cross section for electric dipole nl→ε,l±1 transitions: shape resonances, Cooper minima and cross section enhancements due to near-zero-energy states. It is shown that the main source of relativistic effects in these cross section features is the fine-structure splitting of bound state energy levels. The relativistic effects are studied in the photoionization of Fe{sup 25+} ion, as an example.

  1. Superconducting pairing of interacting electrons: implications from the two-impurity Anderson model

    NASA Astrophysics Data System (ADS)

    Zhu, Lijun; Zhu, Jian-Xin

    2011-03-01

    We study the non-local superconducting pairing of two interacting Anderson impurities, which has an instability near the quantum critical point from the competition between the Kondo effect and an antiferromagnetic inter-impurity spin exchange interaction. As revealed by the dynamics over the whole energy range, the superconducting pairing fluctuations acquire considerable strength from an energy scale much higher than the characteristic spin fluctuation scale while the low energy behaviors follow those of the staggered spin susceptibility. We argue that the superconducting pairing might not need the spin fluctuations as the glue, but rather originated from the effective Coulomb interaction. On the other hand, critical spin fluctuations in the vicinity of quantum criticality are also crucial to a superconducting pairing instability, by preventing a Fermi liquid fixed point being reached to keep the superconducting pairing fluctuations finite at low energies. A superconducting order, to reduce the accumulated entropy carried by the critical degrees of freedom, may arise favorably from this instability. This work is supported by the U.S. DOE through the LANL/LDRD program.

  2. Gas-liquid phase coexistence and crossover behavior of binary ionic fluids with screened Coulomb interactions.

    PubMed

    Patsahan, O

    2014-06-01

    We study the effects of an interaction range on the gas-liquid phase diagram and the crossover behavior of a simple model of ionic fluids: an equimolar binary mixture of equisized hard spheres interacting through screened Coulomb potentials which are repulsive between particles of the same species and attractive between particles of different species. Using the collective variables theory, we find explicit expressions for the relevant coefficients of the effective φ{4} Ginzburg-Landau Hamiltonian in a one-loop approximation. Within the framework of this approximation, we calculate the critical parameters and gas-liquid phase diagrams for varying inverse screening length z. Both the critical temperature scaled by the Yukawa potential contact value and the critical density rapidly decrease with an increase of the interaction range (a decrease of z) and then for z<0.05 they slowly approach the values found for a restricted primitive model (RPM). We find that gas-liquid coexistence region reduces with an increase of z and completely vanishes at z≃2.78. Our results clearly show that an increase in the interaction range leads to a decrease of the crossover temperature. For z≃0.01, the crossover temperature is the same as for the RPM.

  3. 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.

  4. Measurements and calculations of the Coulomb cross section for the production of direct electron pairs by energetic heavy nuclei in nuclear track emulsion

    NASA Technical Reports Server (NTRS)

    Derrickson, J. H.; Eby, P. B.; Fountain, W. F.; Parnell, T. A.; Dong, B. L.; Gregory, J. C.; Takahashi, Y.; King, D. T.

    1988-01-01

    Measurements and theoretical predictions of the Coulomb cross section for the production of direct electron pairs by heavy ions in emulsion have been performed. Nuclear track emulsions were exposed to the 1.8 GeV/amu Fe-56 beam at the Lawrence Berkeley Laboratory bevalac and to the 60 and 200 GeV/amu O-16 and the 200 GeV/amu S-32 beam at the European Center for Nuclear Research Super Proton Synchrotron modified to accelerate heavy ions. The calculations combine the Weizsacker-Williams virtual quanta method applicable to the low-energy transfers and the Kelner-Kotov relativistic treatment for the high-energy transfers. Comparison of the measured total electron pair yield, the energy transfer distribution, and the emission angle distribution with theoretical predictions revealed a discrepancy in the frequency of occurrence of the low-energy pairs (less than or = 10 MeV). The microscope scanning criteria used to identify the direct electron pairs is described and efforts to improve the calculation of the cross section for pair production are also discussed.

  5. Interacting preformed Cooper pairs in resonant Fermi gases

    SciTech Connect

    Gubbels, K. B.; Stoof, H. T. C.

    2011-07-15

    We consider the normal phase of a strongly interacting Fermi gas, which can have either an equal or an unequal number of atoms in its two accessible spin states. Due to the unitarity-limited attractive interaction between particles with different spin, noncondensed Cooper pairs are formed. The starting point in treating preformed pairs is the Nozieres-Schmitt-Rink (NSR) theory, which approximates the pairs as being noninteracting. Here, we consider the effects of the interactions between the Cooper pairs in a Wilsonian renormalization-group scheme. Starting from the exact bosonic action for the pairs, we calculate the Cooper-pair self-energy by combining the NSR formalism with the Wilsonian approach. We compare our findings with the recent experiments by Harikoshi et al. [Science 327, 442 (2010)] and Nascimbene et al. [Nature (London) 463, 1057 (2010)], and find very good agreement. We also make predictions for the population-imbalanced case, which can be tested in experiments.

  6. Familiar Interacting Object Pairs Are Perceptually Grouped

    ERIC Educational Resources Information Center

    Green, Collin; Hummel, John E.

    2006-01-01

    Identification of objects in a scene may be influenced by functional relations among those objects. In this study, observers indicated whether a target object matched a label. Each target was presented with a distractor object, and these were sometimes arranged to interact (as if being used together) and sometimes not to interact. When the…

  7. IMPORTANCE OF FULL COULOMB INTERACTIONS FOR UNDERSTANDING THE ELECTRONIC STRUCTURE OF DELTA-Pu

    SciTech Connect

    Gorelov, E; Kolorenc, J; Wehling, T; Hafermann, H; Lichtenstein, A I; Shick, A B; Rubtsov, A N; Katsnelson, M I; Landa, A; McMahan, A K

    2010-04-01

    The solid-state properties of most elements are now well understood on the basis of quantum physics - with few exceptions, notably the element number 94, plutonium. Plutonium has six crystalline phases at ambient pressure, some of which are separated by unusual phase transitions with large discontinuities in volume, exhibit negative thermal expansion coefficients, or form exotic low-symmetry structures. The main challenge to explain these anomalous properties is that the characteristic ingredient of actinides, the 5f electronic states, are in the cross-over regime between the localized and delocalized (itinerant) behaviour in Pu. The early part of the actinide series with the 5f states being itinerant, i.e. part of the metallic bond, culminates with Pu; starting with Am (Z = 95), the 5f states are localized, nonbonding, and resemble the 4f states in lanthanides. Both itinerant and localized regimes are well covered by existing theories, but they cannot be simply interpolated due to the importance of dynamical electron-electron correlations. Here we present accurate quantum Monte Carlo calculations achieving previously inaccessible resolution. Obtained results demonstrate that interplay of the full Coulomb interaction vertex with spin-orbital coupling is crucial for understanding the experimentally observed spectral properties of plutonium near the Fermi level.

  8. Interatomic Coulombic Decay Effects in Theoretical DNA Recombination Systems Involving Protein Interaction Sites

    NASA Astrophysics Data System (ADS)

    Vargas, E. L.; Rivas, D. A.; Duot, A. C.; Hovey, R. T.; Andrianarijaona, V. M.

    2015-03-01

    DNA replication is the basis for all biological reproduction. A strand of DNA will ``unzip'' and bind with a complimentary strand, creating two identical strands. In this study, we are considering how this process is affected by Interatomic Coulombic Decay (ICD), specifically how ICD affects the individual coding proteins' ability to hold together. ICD mainly deals with how the electron returns to its original state after excitation and how this affects its immediate atomic environment, sometimes affecting the connectivity between interaction sites on proteins involved in the DNA coding process. Biological heredity is fundamentally controlled by DNA and its replication therefore it affects every living thing. The small nature of the proteins (within the range of nanometers) makes it a good candidate for research of this scale. Understanding how ICD affects DNA molecules can give us invaluable insight into the human genetic code and the processes behind cell mutations that can lead to cancer. Authors wish to give special thanks to Pacific Union College Student Senate in Angwin, California, for their financial support.

  9. Protein Solvation from Theory and Simulation: Exact Treatment of Coulomb Interactions in Three-Dimensional Theories

    SciTech Connect

    Perkyns, John S.; Lynch, Gillian C.; Howard, Jesse J.; Pettitt, Bernard M.

    2010-02-14

    Solvation forces dominate protein structure and dynamics. Integral equation theories allow a rapid and accurate evaluation of the effect of solvent around a complex solute, without the sampling issues associated with simulations of explicit solvent molecules. Advances in integral equation theories make it possible to calculate the angle dependent average solvent structure around an irregular molecular solution. We consider two methodological problems here: the treatment of long-ranged forces without the use of artificial periodicity or truncations and the effect of closures. We derive a method for calculating the long-ranged Coulomb interaction contributions to three-dimensional distribution functions involving only a rewriting of the system of integral equations and introducing no new formal approximations. We show the comparison of the exact forms with those implied by the supercell method. The supercell method is shown to be a good approximation for neutral solutes whereas the new method does not exhibit the known problems of the supercell method for charged solutes. Our method appears more numerically stable with respect to thermodynamic starting state. We also compare closures including the Kovalenko–Hirata closure, the hypernetted-chain _HNC_ and an approximate three-dimensional bridge fu nction combined with the HNC closure. Comparisons to molecular dynamics results are made for water as well as for the protein solute bovine pancreatic trypsin inhibitor. The proposed equations have less severe approximations and often provide results which compare favorably to molecular dynamics simulation where other methods fail.

  10. Non-local magnetoelectric effects via Coulomb interaction in TI-FMI heterostructures

    NASA Astrophysics Data System (ADS)

    Rex, Stefan; Nogueira, Flavio S.; Sudbø, Asle

    Magnetic order on the surface of a 3 D topological insulator (TI) has been predicted to evoke a topological magnetoelectric effect (TME) by the breaking of time-reversal invariance. In the TME, an electric field leads to a magnetic polarization in the same direction as the field and vice versa. Here, we consider heterostructures of TI and ferromagnetic insulator (FMI) layers. We show that in the presence of long-range Coulomb interactions the magnetization couples non-locally to the fluctuating electric field (non-local TME) by performing a field-theoretic calculation of the vacuum polarization. In addition, we obtain a Landau-Lifshitz equation for the magnetization dynamics, and find that charged magnetic textures lead to a net magnetization even at a large distance. Such textures can be induced by an external electric field with nonzero in-plane divergence. We apply this effect to a FMI-TI-FMI trilayer heterostructure with two parallel interfaces being well-separated by the bulk TI, where we propose to non-locally control the magnetic texture at one interface by proper gating of the other interface. A preprint can be found at arXiv:1510.04285 Supported by the Norwegian Research Council, Grants 205591/V20 and 216700/F20, and the Collaborative Research Center SFB 1143 ''Correlated Magnetism: From Frustration to Topology''.

  11. Crossover of Feshbach Resonances to Shape-Type Resonances in Electron-Hydrogen Atom Excitation with a Screened Coulomb Interaction

    SciTech Connect

    Zhang Songbin; Wang Jianguo; Janev, R. K.

    2010-01-15

    The effects of Coulomb interaction screening on electron-hydrogen atom excitation in the n=2 threshold region are investigated by using the R-matrix method with pseudostates. The interaction screening lifts the l degeneracy of n=2 Coulomb energy level, producing two distinct thresholds for 2s and 2p states. The phenomenon of transformation of {sup 1,3}P and {sup 1}D Feshbach resonances into shape-type resonances is observed when they pass across the 2s and 2p threshold, respectively, as the interaction screening increases. It is shown that this resonance transformation leads to dramatic effects in the 1s->2s and 1s->2p excitation collision strengths in the n=2 threshold collision energy region.

  12. Coulomb interaction-induced jitter amplification in RF-compressed high-brightness electron source ultrafast electron diffraction

    NASA Astrophysics Data System (ADS)

    Qi, Yingpeng; Pei, Minjie; Qi, Dalong; Li, Jing; Yang, Yan; Jia, Tianqing; Zhang, Shian; Sun, Zhenrong

    2017-02-01

    We have theoretically and experimentally demonstrated an RF compression-based jitter-amplification effect in high-brightness electron source ultrafast electron diffraction (UED), which degrades the temporal resolution significantly. A detailed analysis and simulations reveal the crucial role of the longitudinal and transverse Coulomb interaction for this jitter-amplification effect, which accord very well with experimental results. An optimized compact UED structure for full compression has been proposed, which can suppress the jitter by half and improve the temporal resolution to sub-100 fs. This Coulomb interaction-induced jitter amplification exists in nearly the whole ultrafast physics field where laser-electron synchronization is required. Moreover, it cannot be suppressed completely. The quantified explanation for the mechanism and optimization provides important guidance for photocathode accelerators and other compression-based ultrashort electron pulse generation and precise control.

  13. Diffusion in Coulomb crystals

    SciTech Connect

    Hughto, J.; Schneider, A. S.; Horowitz, C. J.; Berry, D. K.

    2011-07-15

    Diffusion in Coulomb crystals can be important for the structure of neutron star crusts. We determine diffusion constants D from molecular dynamics simulations. We find that D for Coulomb crystals with relatively soft-core 1/r interactions may be larger than D for Lennard-Jones or other solids with harder-core interactions. Diffusion, for simulations of nearly perfect body-centered-cubic lattices, involves the exchange of ions in ringlike configurations. Here ions ''hop'' in unison without the formation of long lived vacancies. Diffusion, for imperfect crystals, involves the motion of defects. Finally, we find that diffusion, for an amorphous system rapidly quenched from Coulomb parameter {Gamma}=175 to Coulomb parameters up to {Gamma}=1750, is fast enough that the system starts to crystalize during long simulation runs. These results strongly suggest that Coulomb solids in cold white dwarf stars, and the crust of neutron stars, will be crystalline and not amorphous.

  14. Diffusion in Coulomb crystals.

    PubMed

    Hughto, J; Schneider, A S; Horowitz, C J; Berry, D K

    2011-07-01

    Diffusion in Coulomb crystals can be important for the structure of neutron star crusts. We determine diffusion constants D from molecular dynamics simulations. We find that D for Coulomb crystals with relatively soft-core 1/r interactions may be larger than D for Lennard-Jones or other solids with harder-core interactions. Diffusion, for simulations of nearly perfect body-centered-cubic lattices, involves the exchange of ions in ringlike configurations. Here ions "hop" in unison without the formation of long lived vacancies. Diffusion, for imperfect crystals, involves the motion of defects. Finally, we find that diffusion, for an amorphous system rapidly quenched from Coulomb parameter Γ=175 to Coulomb parameters up to Γ=1750, is fast enough that the system starts to crystalize during long simulation runs. These results strongly suggest that Coulomb solids in cold white dwarf stars, and the crust of neutron stars, will be crystalline and not amorphous.

  15. Revision of FMM-Yukawa: An adaptive fast multipole method for screened Coulomb interactions

    NASA Astrophysics Data System (ADS)

    Zhang, Bo; Huang, Jingfang; Pitsianis, Nikos P.; Sun, Xiaobai

    2010-12-01

    FMM-YUKAWA is a mathematical software package primarily for rapid evaluation of the screened Coulomb interactions of N particles in three dimensional space. Since its release, we have revised and re-organized the data structure, software architecture, and user interface, for the purpose of enabling more flexible, broader and easier use of the package. The package and its documentation are available at http://www.fastmultipole.org/, along with a few other closely related mathematical software packages. New version program summaryProgram title: FMM-Yukawa Catalogue identifier: AEEQ_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEEQ_v2_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU GPL 2.0 No. of lines in distributed program, including test data, etc.: 78 704 No. of bytes in distributed program, including test data, etc.: 854 265 Distribution format: tar.gz Programming language: FORTRAN 77, FORTRAN 90, and C. Requires gcc and gfortran version 4.4.3 or later Computer: All Operating system: Any Classification: 4.8, 4.12 Catalogue identifier of previous version: AEEQ_v1_0 Journal reference of previous version: Comput. Phys. Comm. 180 (2009) 2331 Does the new version supersede the previous version?: Yes Nature of problem: To evaluate the screened Coulomb potential and force field of N charged particles, and to evaluate a convolution type integral where the Green's function is the fundamental solution of the modified Helmholtz equation. Solution method: The new version of fast multipole method (FMM) that diagonalizes the multipole-to-local translation operator is applied with the tree structure adaptive to sample particle locations. Reasons for new version: To handle much larger particle ensembles, to enable the iterative use of the subroutines in a solver, and to remove potential contention in assignments for parallelization. Summary of revisions: The software package FMM-Yukawa has been

  16. From Coulomb Fluid to Self-Generated Charge Glass due to Long-Range Interactions and Geometric Frustration

    NASA Astrophysics Data System (ADS)

    Mahmoudian, Samiyeh; Rademaker, Louk; Ralko, Arnaud; Fratini, Simone; Dobrosavljević, Vladimir

    2015-03-01

    We show that introducing long-range Coulomb interactions immediately lifts the massive ground state degeneracy induced by geometric frustration for electrons on quarter-filled triangular lattices in the semi-classical regime. This produces not only a stripe-ordered (global) crystalline ground state, but also very many low-lying metastable states with amorphous ``stripe-glass'' spatial structure. At intermediate temperatures, such a frustrated Coulomb liquid shows remarkably slow (viscous) dynamics, with very long relaxation times growing in Arrhenius fashion upon cooling, as typical of ``strong glass formers.'' On shorter time scales, the system falls out of equilibrium and displays the ``aging'' phenomena characteristic of supercooled liquids around the glass transition. Our results, which are obtained using mean field theory, classical Monte Carlo simulations and exact diagonalization, show remarkable similarity with the recent observations of charge-glass behavior in ultra-clean triangular organic materials θ-RbZn and θ-CsZn.

  17. Unlike-pair interactions at high pressure and high temperature

    SciTech Connect

    Ree, F.H.; van Thiel, M.

    1993-07-01

    Although there are more unlike-pairs than like-pairs in detonation products, information on unlike-pair interactions is scarce at present. We describe how unlike pair-interactions involving dissociation products of CO and CO{sub 2} can be derived by means of an accurate statistical mechanical theory of mixtures and recent shock wave data of CO and CO{sub 2}. We then extend this complex study further by interpreting shock data of liquid NO and N{sub 2} + O{sub 2} mixture. It was done by constraining the resulting potentials to agree with all available Hugoniot data of chemical species occurring in detonation products in a self-consistent manner.

  18. Reducing interaction in simultaneous paired stimulation with CI

    PubMed Central

    Vellinga, Dirk; Briaire, Jeroen J.; Kalkman, Randy K.; Frijns, Johan H. M.

    2017-01-01

    In this study simultaneous paired stimulation of electrodes in cochlear implants is investigated by psychophysical experiments in 8 post-lingually deaf subjects (and one extra subject who only participated in part of the experiments). Simultaneous and sequential monopolar stimulation modes are used as references and are compared to channel interaction compensation, partial tripolar stimulation and a novel sequential stimulation strategy named phased array compensation. Psychophysical experiments are performed to investigate both the loudness integration during paired stimulation at the main electrodes as well as the interaction with the electrode contact located halfway between the stimulating pair. The study shows that simultaneous monopolar stimulation has more loudness integration on the main electrodes and more interaction in between the electrodes than sequential stimulation. Channel interaction compensation works to reduce the loudness integration at the main electrodes, but does not reduce the interaction in between the electrodes caused by paired stimulation. Partial tripolar stimulation uses much more current to reach the needed loudness, but shows the same interaction in between the electrodes as sequential monopolar stimulation. In phased array compensation we have used the individual impedance matrix of each subject to calculate the current needed on each electrode to exactly match the stimulation voltage along the array to that of sequential stimulation. The results show that the interaction in between the electrodes is the same as monopolar stimulation. The strategy uses less current than partial tripolar stimulation, but more than monopolar stimulation. In conclusion, the paper shows that paired stimulation is possible if the interaction is compensated. PMID:28182685

  19. Metacognitive decision making and social interactions during paired problem solving

    NASA Astrophysics Data System (ADS)

    Goos, Merrilyn

    1994-12-01

    The study described in this paper investigated the metacognitive strategies used by a pair of senior secondary school students while working together on mechanics problems. Verbal protocols from think-aloud paired problem-solving sessions were analysed in order to examine the monitoring contributions of each individual student, and the significance of student-student interactions. Although the students were generally successful in coordinating their different, yet complementary, problem-solving roles, their metacognitive decision making was sometimes adversely affected by the social interaction between them. The findings suggest some potential benefits and pitfalls of using small group work for problem solving.

  20. Non-additivity of pair interactions in charged colloids

    NASA Astrophysics Data System (ADS)

    Finlayson, Samuel D.; Bartlett, Paul

    2016-07-01

    It is general wisdom that the pair potential of charged colloids in a liquid may be closely approximated by a Yukawa interaction, as predicted by the classical Derjaguin-Landau-Verwey-Overbeek (DLVO) theory. We experimentally determine the effective forces in a binary mixture of like-charged particles, of species 1 and 2, with blinking optical tweezers. The measured forces are consistent with a Yukawa pair potential but the (12) cross-interaction is not equal to the geometric mean of the (11) and (22) like-interactions, as expected from DLVO. The deviation is a function of the electrostatic screening length and the size ratio, with the cross-interaction measured being consistently weaker than DLVO predictions. The corresponding non-additivity parameter is negative and grows in magnitude with increased size asymmetry.

  1. Paired and Interacting Galaxies: International Astronomical Union Colloquium No. 124

    NASA Technical Reports Server (NTRS)

    Sulentic, Jack W. (Editor); Keel, William C. (Editor); Telesco, C. M. (Editor)

    1990-01-01

    The proceedings of the International Astronomical Union Colloquium No. 124, held at the University of Alabama at Tuscaloosa, on December 4 to 7, are given. The purpose of the conference was to describe the current state of theoretical and observational knowledge of interacting galaxies, with particular emphasis on galaxies in pairs.

  2. An effective screened Coulomb interaction in a quasi-one-dimensional system

    NASA Astrophysics Data System (ADS)

    Wang, Yan; Miao, Wen-Dan; Zhai, Li-Xue

    2014-01-01

    In this paper, we derive an analytical expression for the screened Coulomb potential between charge carriers in quasi-one-dimensional (Q1D) semiconductor structures. As an application, this potential has been used to investigate the screening effect on the binding energy of a neutral donor (D0) in quantum wires (QWRs). It is found that the screening effect decreases the neutral donor binding energy, and the screening effects are more obvious in wide QWRs than that in narrow ones. Dependence of screening length on temperature and carrier concentration has also been discussed.

  3. The effect of Coulomb interactions on nonlinear thermovoltage and thermocurrent in quantum dots

    SciTech Connect

    Zimbovskaya, Natalya A.

    2015-06-28

    In the present work, we theoretically study the nonlinear regime of charge transport through a quantum dot coupled to the source and drain reservoirs. The investigation is carried out using a nonequilibrium Green’s function formalism beyond the Hartree-Fock approximation. Employed approximations for the relevant Green’s functions allow to trace a transition from Coulomb blockade regime to Kondo regime in the thermoelectric transport. Effects arising when electrons move in response to thermal gradient applied across the system are discussed, including experimentally observed thermovoltage zeros.

  4. Electronic transport through a Majorana bound state coupled to a T-shaped quantum-dot system with Coulomb interaction

    NASA Astrophysics Data System (ADS)

    Huo, Dong-Ming

    2016-07-01

    Using the Green's function technique, we respectively investigate the electron transport properties of two spin components through the system of a T-shaped double quantum dot structure coupled to a Majorana bound state, in which only one quantum dot is connected with two metallic leads. We explore the interplay between the Fano effect and the MBSs for different dot-MBS coupling strength λ, dot-dot coupling strength t, and MBS-MBS coupling strength ɛM in the noninteracting case. Then the Coulomb interaction and magnetic field effect on the conductance spectra are investigated. Our results indicate that G↓(ω) is not affected by the Majorana bound states, but a "0.5" conductance signature occurs in the vicinities of Fermi level of G↑(ω). This robust property persists for a wide range of dot-dot coupling strength and dot-MBS coupling strength, but it can be destroyed by Coulomb interaction in quantum dots. By adjusting the size and direction of magnetic field around the quantum dots, the "0.5" conductance signature damaged by U can be restored. At last, the spin magnetic moments of two dots by applying external magnetic field are also predicted.

  5. Atom-Pair Kinetics with Strong Electric-Dipole Interactions.

    PubMed

    Thaicharoen, N; Gonçalves, L F; Raithel, G

    2016-05-27

    Rydberg-atom ensembles are switched from a weakly to a strongly interacting regime via adiabatic transformation of the atoms from an approximately nonpolar into a highly dipolar quantum state. The resultant electric dipole-dipole forces are probed using a device akin to a field ion microscope. Ion imaging and pair-correlation analysis reveal the kinetics of the interacting atoms. Dumbbell-shaped pair-correlation images demonstrate the anisotropy of the binary dipolar force. The dipolar C_{3} coefficient, derived from the time dependence of the images, agrees with the value calculated from the permanent electric-dipole moment of the atoms. The results indicate many-body dynamics akin to disorder-induced heating in strongly coupled particle systems.

  6. THE INTERACTING GALAXY PAIR KPG 390: H{alpha} KINEMATICS

    SciTech Connect

    Repetto, P.; Rosado, M.; Gabbasov, R.; Fuentes-Carrera, I.

    2010-04-15

    In this work, we present scanning Fabry-Perot (FP) H{alpha} observations of the isolated interacting galaxy pair NGC 5278/79 obtained with the PUMA FP interferometer. We derived velocity fields and rotation curves for both galaxies. For NGC 5278 we also obtained the residual velocity map to investigate the non-circular motions, and estimated its mass by fitting the rotation curve with disk+halo components. We test three different types of halos (pseudo-isothermal, Hernquist, and Navarro-Frenk-White) and obtain satisfactory fits to the rotation curve for all profiles. The amount of dark matter required by the pseudo-isothermal profile is about 10 times smaller than that for the other two halo distributions. Finally, our kinematical results together with the analysis of dust lane distribution and of surface brightness profiles along the minor axis allowed us to determine univocally that both components of the interacting pair are trailing spirals.

  7. The Interacting Galaxy Pair KPG 390: Hα Kinematics

    NASA Astrophysics Data System (ADS)

    Repetto, P.; Rosado, M.; Gabbasov, R.; Fuentes-Carrera, I.

    2010-04-01

    In this work, we present scanning Fabry-Perot (FP) Hα observations of the isolated interacting galaxy pair NGC 5278/79 obtained with the PUMA FP interferometer. We derived velocity fields and rotation curves for both galaxies. For NGC 5278 we also obtained the residual velocity map to investigate the non-circular motions, and estimated its mass by fitting the rotation curve with disk+halo components. We test three different types of halos (pseudo-isothermal, Hernquist, and Navarro-Frenk-White) and obtain satisfactory fits to the rotation curve for all profiles. The amount of dark matter required by the pseudo-isothermal profile is about 10 times smaller than that for the other two halo distributions. Finally, our kinematical results together with the analysis of dust lane distribution and of surface brightness profiles along the minor axis allowed us to determine univocally that both components of the interacting pair are trailing spirals.

  8. Odd-frequency pairing of interacting Majorana fermions

    DOE PAGES

    Huang, Zhoushen; Wolfle, P.; Balatsky, Alexander V.

    2015-09-14

    In this study, Majorana fermions are rising as a promising key component in quantum computation. Although the prevalent approach is to use a quadratic (i.e., noninteracting) Majorana Hamiltonian, when expressed in terms of Dirac fermions, generically the Hamiltonian involves interaction terms. Here we focus on the possible pair correlations in a simple model system. We study a model of Majorana fermions coupled to a boson mode and show that the anomalous correlator between different Majorana fermions, located at opposite ends of a topological wire, exhibits odd-frequency behavior. It is stabilized when the coupling strength g is above a critical valuemore » gc. We use both, conventional diagrammatic theory and a functional integral approach, to derive the gap equation, the critical temperature, the gap function, the critical coupling, and a Ginzburg-Landau theory that allows discussing a possible subleading admixture of even-frequency pairing.« less

  9. Odd-frequency pairing of interacting Majorana fermions

    NASA Astrophysics Data System (ADS)

    Huang, Zhoushen; Wölfle, P.; Balatsky, A. V.

    2015-09-01

    Majorana fermions are rising as a promising key component in quantum computation. Although the prevalent approach is to use a quadratic (i.e., noninteracting) Majorana Hamiltonian, when expressed in terms of Dirac fermions, generically the Hamiltonian involves interaction terms. Here we focus on the possible pair correlations in a simple model system. We study a model of Majorana fermions coupled to a boson mode and show that the anomalous correlator between different Majorana fermions, located at opposite ends of a topological wire, exhibits odd-frequency behavior. It is stabilized when the coupling strength g is above a critical value gc. We use both, conventional diagrammatic theory and a functional integral approach, to derive the gap equation, the critical temperature, the gap function, the critical coupling, and a Ginzburg-Landau theory that allows discussing a possible subleading admixture of even-frequency pairing.

  10. Odd-frequency pairing of interacting Majorana fermions

    SciTech Connect

    Huang, Zhoushen; Wolfle, P.; Balatsky, Alexander V.

    2015-09-14

    In this study, Majorana fermions are rising as a promising key component in quantum computation. Although the prevalent approach is to use a quadratic (i.e., noninteracting) Majorana Hamiltonian, when expressed in terms of Dirac fermions, generically the Hamiltonian involves interaction terms. Here we focus on the possible pair correlations in a simple model system. We study a model of Majorana fermions coupled to a boson mode and show that the anomalous correlator between different Majorana fermions, located at opposite ends of a topological wire, exhibits odd-frequency behavior. It is stabilized when the coupling strength g is above a critical value gc. We use both, conventional diagrammatic theory and a functional integral approach, to derive the gap equation, the critical temperature, the gap function, the critical coupling, and a Ginzburg-Landau theory that allows discussing a possible subleading admixture of even-frequency pairing.

  11. Interaction between graphene and metamaterials: split rings vs. wire pairs.

    PubMed

    Zou, Yanhong; Tassin, Philippe; Koschny, Thomas; Soukoulis, Costas M

    2012-05-21

    We have recently shown that graphene is unsuitable to replace metals in the current-carrying elements of metamaterials. At the other hand, experiments have demonstrated that a layer of graphene can modify the optical response of a metal-based metamaterial. Here we study this electromagnetic interaction between metamaterials and graphene. We show that the weak optical response of graphene can be modified dramatically by coupling to the strong resonant fields in metallic structures. A crucial element determining the interaction strength is the orientation of the resonant fields. If the resonant electric field is predominantly parallel to the graphene sheet (e.g., in a complementary split-ring metamaterial), the metamaterial's resonance can be strongly damped. If the resonant field is predominantly perpendicular to the graphene sheet (e.g., in a wire-pair metamaterial), no significant interaction exists.

  12. Interaction between graphene and metamaterials: split rings vs. wire pairs

    SciTech Connect

    Zou, Yanhong; Tassin, Philippe; Koschny, Thomas; Soukoulis, Costas

    2012-05-14

    We have recently shown that graphene is unsuitable to replace metals in the current-carrying elements of metamaterials. At the other hand, experiments have demonstrated that a layer of graphene can modify the optical response of a metal-based metamaterial. Here we study this electromagnetic interaction between metamaterials and graphene. We show that the weak optical response of graphene can be modified dramatically by coupling to the strong resonant fields in metallic structures. A crucial element determining the interaction strength is the orientation of the resonant fields. If the resonant electric field is predominantly parallel to the graphene sheet (e.g., in a complementary split-ring metamaterial), the metamaterial’s resonance can be strongly damped. If the resonant field is predominantly perpendicular to the graphene sheet (e.g., in a wire-pair metamaterial), no significant interaction exists.

  13. Coulomb explosion as a probe to understand the mechanism of electron stripping from ions interacting with crystalline solids

    SciTech Connect

    Martin y Marero, David; Gordillo, Nuria; Gonzalez-Arrabal, Raquel

    2009-04-15

    When an ion impinges on a solid, it rapidly undergoes a process in which its electrons are stripped away provided the velocity of the orbiting electrons is smaller than the projectile speed. Electron stripping determines any posterior behavior of the ions in the solid, and it is assumed that it takes place on the surface of the solid, but no information is available on the details of the process. Here we show, using the Coulomb explosion of C{sub 2}{sup +} ions moving in Si as a tool, that electron stripping takes place in an orderly manner and that the number of electrons stripped, before charge equilibration, depends on a characteristic length. We also propose a relation capable of quantifying this dependence. We foresee these results as a starting point to a more general understanding of ion-solid interaction, with important consequences on ion beam analysis and modification techniques, and special significance in silicon technology.

  14. Spatial Patterns in Rydberg Excitations from Logarithmic Pair Interactions

    NASA Astrophysics Data System (ADS)

    Lechner, Wolfgang; Zoller, Peter

    2015-09-01

    The collective excitations in ensembles of dissipative, laser driven ultracold atoms exhibit crystal-like patterns, a many-body effect of the Rydberg blockade mechanism. These crystalline structures are revealed in an experiment from a postselection of configurations with fixed numbers of excitations. Here, we show that these subensembles can be well represented by ensembles of effective particles that interact via logarithmic pair potentials. This allows one to study the emergent patterns with a small number of effective particles to determine the phases of Rydberg crystals and to systematically study contributions from N -body terms.

  15. Equilibrium cluster fluids: pair interactions via inverse design.

    PubMed

    Jadrich, R B; Bollinger, J A; Lindquist, B A; Truskett, T M

    2015-12-28

    Inverse methods of statistical mechanics are becoming productive tools in the design of materials with specific microstructures or properties. While initial studies have focused on solid-state design targets (e.g., assembly of colloidal superlattices), one can alternatively design fluid states with desired morphologies. This work addresses the latter and demonstrates how a simple iterative Boltzmann inversion strategy can be used to determine the isotropic pair potential that reproduces the radial distribution function of a fluid of amorphous clusters with prescribed size. The inverse designed pair potential of this "ideal" cluster fluid, with its broad attractive well and narrow repulsive barrier at larger separations, is qualitatively different from the so-called SALR form most commonly associated with equilibrium cluster formation in colloids, which features short-range attractive (SA) and long-range repulsive (LR) contributions. These differences reflect alternative mechanisms for promoting cluster formation with an isotropic pair potential, and they in turn produce structured fluids with qualitatively different static and dynamic properties. Specifically, equilibrium simulations show that the amorphous clusters resulting from the inverse designed potentials display more uniformity in size and shape, and they also show greater spatial and temporal resolution than those resulting from SALR interactions.

  16. Coulomb Damping

    ERIC Educational Resources Information Center

    Fay, Temple H.

    2012-01-01

    Viscous damping is commonly discussed in beginning differential equations and physics texts but dry friction or Coulomb friction is not despite dry friction being encountered in many physical applications. One reason for avoiding this topic is that the equations involve a jump discontinuity in the damping term. In this article, we adopt an energy…

  17. Liquid-gas phase transitions in a multicomponent nuclear system with Coulomb and surface effects

    SciTech Connect

    Lee, S. J.; Mekjian, A. Z.

    2001-04-01

    The liquid-gas phase transition is studied in a multicomponent nuclear system using a local Skyrme interaction with Coulomb and surface effects. Some features are qualitatively the same as the results of Mu''ller and Serot where a relativistic mean field was used without Coulomb and surface effects. Surface tension brings the coexistence binodal surface to lower pressure. The Coulomb interaction makes the binodal surface smaller and causes another pair of binodal points at low pressure and large proton fraction with fewer protons in the liquid phase and more protons in the gas phase.

  18. Strong Interactions of Photon Pairs in Cavity QED

    NASA Astrophysics Data System (ADS)

    Kimble, H. J.

    2008-05-01

    The charge and spin degrees of freedom of massive particles have relatively large long-range interactions, which enable nonlinear coupling between pairs of atoms, ions, electrons, and diverse quasi-particles. By contrast, photons have vanishingly small cross-sections for direct coupling. Instead, photon interactions must be mediated by a material system. Even then,typical materials produce photon-photon couplings that are orders of magnitude too small for nontrivial dynamics with individual photon pairs. The leading exception to this state of affairs is cavity quantum electrodynamics (cQED), where strong interactions between light and matter at the single-photon level have enabled a wide set of scientific advances [1]. My presentation will describe two experiments in the Caltech Quantum Optics Group where strong interactions of photon pairs have been observed. The work in Ref. [2] provided the initial realization of photon blockade for an atomic system by using a Fabry-Perot cavity containing one atom strongly coupled to the cavity field. The underlying blockade mechanism was the quantum anharmonicity of the ladder of energy levels for the composite atom-cavity system. Beyond this structural effect, a new % dynamical mechanism was identified in Ref. [3] for which photon transport is regulated by the conditional state of one intracavity atom, leading to an efficient mechanism that is insensitive to many experimental imperfections and which achieves high efficiency for single-photon transport. The experiment utilized the interaction of an atom with the fields of a microtoroidal resonator [4]. Regulation was achieved by way of an interference effect involving the directly transmitted optical field, the intracavity field in the absence of the atom, and the polarization field radiated by the atom, with the requisite nonlinearity provided by the quantum character of the emission from one atom.[1] R. Miller, T. E. Northup, K. M. Birnbaum, A. Boca, A. D. Boozer, and H. J

  19. The Coulombic Lattice Potential of Ionic Compounds: The Cubic Perovskites.

    ERIC Educational Resources Information Center

    Francisco, E.; And Others

    1988-01-01

    Presents coulombic models representing the particles of a system by point charges interacting through Coulomb's law to explain coulombic lattice potential. Uses rubidium manganese trifluoride as an example of cubic perovskite structure. Discusses the effects on cluster properties. (CW)

  20. Electron-hydrogen-atom elastic and inelastic scattering with screened Coulomb interaction around the n=2 excitation threshold

    SciTech Connect

    Zhang Songbin; Wang Jianguo; Janev, R. K.

    2010-03-15

    The effects of Coulomb interaction screening on electron-hydrogen-atom elastic and excitation scattering around the n=2 threshold have been investigated by using the R-matrix method with pseudostates. The elastic and excitation collision strengths show dramatic changes when the interaction screening length D varies from {infinity} to 3.8 a.u., as a result of the convergence of {sup 1,3}S Feshbach resonances to the varying 2s threshold and of the transformation of {sup 1,3}P and {sup 1}D Feshbach resonances into shape-type resonances when they pass across the 2s and 2p threshold at certain critical value of D, respectively [S. B. Zhang et al., Phys. Rev. Lett. 104, 023203 (2010)]. The resonance parameters for a large number of D in the range D={infinity}-3.8 a.u. are presented. It is observed that the {sup 1,3}P and {sup 1}D resonance contributions to the elastic and excitation collision strengths decrease rapidly with decreasing D after the resonance passes the critical D value. The contribution of a {sup 1}S{sup e} Feshbach resonance to the elastic or excitation collision strength changes into a cusp after the resonance merges into its parent 2s state and immerses into the background with the further decrease of D.

  1. Lone-pair interactions and photodissociation of compressed nitrogen trifluoride.

    PubMed

    Kurzydłowski, D; Wang, H B; Troyan, I A; Eremets, M I

    2014-08-14

    High-pressure behavior of nitrogen trifluoride (NF3) was investigated by Raman and IR spectroscopy at pressures up to 55 GPa and room temperature, as well as by periodic calculations up to 100 GPa. Experimentally, we find three solid-solid phase transitions at 9, 18, and 39.5 GPa. Vibrational spectroscopy indicates that in all observed phases NF3 remains in the molecular form, in contrast to the behavior of compressed ammonia. This finding is confirmed by density functional theory calculations, which also indicate that the phase transitions of compressed NF3 are governed by the interplay between lone‑pair interactions and efficient molecule packing. Although nitrogen trifluoride is molecular in the whole pressure range studied, we show that it can be photodissociated by mid-IR laser radiation. This finding paves the way for the use of NF3 as an oxidizing and fluorinating agent in high-pressure reactions.

  2. Lone-pair interactions and photodissociation of compressed nitrogen trifluoride

    NASA Astrophysics Data System (ADS)

    Kurzydłowski, D.; Wang, H. B.; Troyan, I. A.; Eremets, M. I.

    2014-08-01

    High-pressure behavior of nitrogen trifluoride (NF3) was investigated by Raman and IR spectroscopy at pressures up to 55 GPa and room temperature, as well as by periodic calculations up to 100 GPa. Experimentally, we find three solid-solid phase transitions at 9, 18, and 39.5 GPa. Vibrational spectroscopy indicates that in all observed phases NF3 remains in the molecular form, in contrast to the behavior of compressed ammonia. This finding is confirmed by density functional theory calculations, which also indicate that the phase transitions of compressed NF3 are governed by the interplay between lone-pair interactions and efficient molecule packing. Although nitrogen trifluoride is molecular in the whole pressure range studied, we show that it can be photodissociated by mid-IR laser radiation. This finding paves the way for the use of NF3 as an oxidizing and fluorinating agent in high-pressure reactions.

  3. Enhanced superconducting pairing interaction in indium-doped tin telluride

    SciTech Connect

    Erickson, A.S.

    2010-05-03

    The ferroelectric degenerate semiconductor Sn{sub 1-{delta}}Te exhibits superconductivity with critical temperatures, T{sub c}, of up to 0.3 K for hole densities of order 10{sup 21} cm{sup -3}. When doped on the tin site with greater than x{sub c} = 1.7(3)% indium atoms, however, superconductivity is observed up to 2 K, though the carrier density does not change significantly. We present specific heat data showing that a stronger pairing interaction is present for x > x{sub c} than for x < x{sub c}. By examining the effect of In dopant atoms on both T{sub c} and the temperature of the ferroelectric structural phase transition, T{sub SPT}, we show that phonon modes related to this transition are not responsible for this T{sub c} enhancement, and discuss a plausible candidate based on the unique properties of the indium impurities.

  4. Enhanced superconducting pairing interaction in indium-doped tin telluride

    SciTech Connect

    Erickson, A.S.; Chu, J.-H.; Toney, M.F.; Geballe, T.H.; Fisher, I.R.; /SLAC, SSRL /Stanford U., Appl. Phys. Dept. /Stanford U., Geballe Lab.

    2010-02-15

    The ferroelectric degenerate semiconductor Sn{sub 1-{delta}}Te exhibits superconductivity with critical temperatures, T{sub c}, of up to 0.3 K for hole densities of order 10{sup 21} cm{sup -3}. When doped on the tin site with greater than x{sub c} = 1.7(3)% indium atoms, however, superconductivity is observed up to 2 K, though the carrier density does not change significantly. We present specific heat data showing that a stronger pairing interaction is present for x > x{sub c} than for x < x{sub c}. By examining the effect of In dopant atoms on both T{sub c} and the temperature of the ferroelectric structural phase transition, T{sub SPT}, we show that phonon modes related to this transition are not responsible for this T{sub c} enhancement, and discuss a plausible candidate based on the unique properties of the indium impurities.

  5. Lone-pair interactions and photodissociation of compressed nitrogen trifluoride

    SciTech Connect

    Kurzydłowski, D.; Wang, H. B.; Eremets, M. I.; Troyan, I. A.

    2014-08-14

    High-pressure behavior of nitrogen trifluoride (NF{sub 3}) was investigated by Raman and IR spectroscopy at pressures up to 55 GPa and room temperature, as well as by periodic calculations up to 100 GPa. Experimentally, we find three solid-solid phase transitions at 9, 18, and 39.5 GPa. Vibrational spectroscopy indicates that in all observed phases NF{sub 3} remains in the molecular form, in contrast to the behavior of compressed ammonia. This finding is confirmed by density functional theory calculations, which also indicate that the phase transitions of compressed NF{sub 3} are governed by the interplay between lone‑pair interactions and efficient molecule packing. Although nitrogen trifluoride is molecular in the whole pressure range studied, we show that it can be photodissociated by mid-IR laser radiation. This finding paves the way for the use of NF{sub 3} as an oxidizing and fluorinating agent in high-pressure reactions.

  6. Switching between attractive and repulsive Coulomb-interaction-mediated drag in an ambipolar GaAs/AlGaAs bilayer device

    SciTech Connect

    Zheng, B.; Croxall, A. F.; Waldie, J. Sfigakis, F.; Farrer, I.; Beere, H. E.; Ritchie, D. A.; Das Gupta, K.

    2016-02-08

    We present measurements of Coulomb drag in an ambipolar GaAs/AlGaAs double quantum well structure that can be configured as both an electron-hole bilayer and a hole-hole bilayer, with an insulating barrier of only 10 nm between the two quantum wells. Coulomb drag resistivity is a direct measure of the strength of interlayer particle-particle interactions. We explore the strongly interacting regime of low carrier densities (2D interaction parameter r{sub s} up to 14). Our ambipolar device design allows a comparison between the effects of the attractive electron-hole and repulsive hole-hole interactions and also shows the effects of the different effective masses of electrons and holes in GaAs.

  7. Competing hydrophobic and screened-coulomb interactions in hepatitis B virus capsid assembly.

    PubMed

    Kegel, Willem K; Schoot Pv, Paul van der

    2004-06-01

    Recent experiments show that, in the range from approximately 15 to 45 degrees C, an increase in the temperature promotes the spontaneous assembly into capsids of the Escherichia coli-expressed coat proteins of hepatitis B virus. Within that temperature interval, an increase in ionic strength up to five times that of standard physiological conditions also acts to promote capsid assembly. To explain both observations we propose an interaction of mean force between the protein subunits that is the sum of an attractive hydrophobic interaction, driving the self-assembly, and a repulsive electrostatic interaction, opposing the self-assembly. We find that the binding strength of the capsid subunits increases with temperature virtually independently of the ionic strength, and that, at fixed temperature, the binding strength increases with the square root of ionic strength. Both predictions are in quantitative agreement with experiment. We point out the similarities of capsid assembly in general and the micellization of surfactants. Finally we make plausible that electrostatic repulsion between the native core subunits of a large class of virus suppresses the formation in vivo of empty virus capsids, that is, without the presence of the charge-neutralizing nucleic acid.

  8. The effect of Coulomb interaction on spasing conditions in small nanoparticles (Conference Presentation)

    NASA Astrophysics Data System (ADS)

    Pustovit, Vitaliy N.; Shahbazyan, Tigran V.; Chipouline, Arkadi; Urbas, Augustine M.

    2016-09-01

    The prediction of plasmonic laser (spaser) and its experimental realization in various systems have been among the highlights in the rapidly developing field of plasmonics during the past decade. First observed in gold nanoparticles (NP) coated by dye-doped dielectric shells spasing action was reported in hybrid plasmonic waveguides, semiconductor quantum dots on metal film, plasmonic nanocavities and nanocavity arrays, metallic NP and nanorods, and recently was studied in graphene-based structures. The small spaser size well below the diffraction limit gives rise to numerous promising applications, e.g., in sensing or medical diagnostics. However, most experimental realizations of spaser-based nanolasers were carried in relatively large systems, while only a handful of experiments reported spasing action in small systems with overall size below 50 nm. In this work, we perform a numerical study of the role of quenching and direct interactions between gain molecules in reaching the lasing threshold for small spherical NP with metal core and dye-doped dielectric shell. We use a semiclassical approach that combines Maxwell-Bloch equations with the Green function formalism to derive the threshold condition in terms of exact system eigenstates, which we find numerically. We show that for a large number of gain molecules needed to satisfy loss compensation condition, the coupling to nonresonant modes plays no significant role. In contrast, the direct dipole-dipole interactions, by causing random shifts in gain molecules' excitation energies, can hinder reaching the lasing threshold in small NP-based spasers.

  9. Stretching single-stranded DNA: interplay of electrostatic, base-pairing, and base-pair stacking interactions.

    PubMed Central

    Zhang, Y; Zhou, H; Ou-Yang, Z C

    2001-01-01

    Recent single-macromolecule observations revealed that the force/extension characteristics of single-stranded DNA (ssDNA) are closely related to solution ionic concentration and DNA sequence composition. To understand this, we studied the elastic property of ssDNA through the Monte Carlo implementation of a modified freely jointed chain (FJC), with electrostatic, base-pairing, and base-pair stacking interactions all incorporated. The simulated force-extension profiles for both random and designed sequences have attained quantitative agreements with the experimental data. In low-salt solution, electrostatic interaction dominates, and at low forces, the molecule can be more easily aligned than an unmodified FJC. In high-salt solution, secondary hairpin structure appears in ssDNA by the formation of base pairs between complementary bases, and external stretching causes a hairpin-coil structural transition, which is continuous for ssDNA made of random sequences. In designed sequences such as poly(dA-dT) and poly(dG-dC), the stacking potential between base pairs encourages the aggregation of base pairs into bulk hairpins and makes the hairpin-coil transition a discontinuous (first-order) process. The sensitivity of elongation to the base-pairing rule is also investigated. The comparison of modeling calculations and the experimental data suggests that the base pairing of single-stranded polynucleotide molecules tends to form a nested and independent planar hairpin structure rather than a random intersecting pattern. PMID:11463654

  10. Shock interaction behind a pair of cylindrical obstacles

    NASA Astrophysics Data System (ADS)

    Liu, Heng; Mazumdar, Raoul; Eliasson, Veronica

    2014-11-01

    The body of work focuses on two-dimensional numerical simulations of shock interaction with a pair of cylindrical obstacles, varying the obstacle separation and incident shock strength. With the shock waves propagating parallel to the center-line between the two cylindrical obstacles, the shock strengths simulated vary from a Mach of 1.4 to a Mach of 2.4, against a wide range of obstacle separation distance to their diameters. These cases are simulated via a software package called Overture, which is used to solve the inviscid Euler equations of gas dynamics on overlapping grids with adaptive mesh refinement. The goal of these cases is to find a so-called ``safe'' region for obstacle spacing and varying shock Mach numbers, such that the pressure in the ``safe'' region is reduced downstream of the obstacles. The benefits apply to both building and armor design for the purpose of shock wave mitigation to keep humans and equipment safe. The results obtained from the simulations confirm that the length of the ``safe'' region and the degree of shock wave attenuation depend on the ratio of obstacle separation distance to obstacle diameter. The influence of various Mach number is also discussed.

  11. Coulomb interaction of acceptors in Cd{sub 1−x}Mn{sub x}Te/CdTe quantum dot

    SciTech Connect

    Kalpana, P.; Nithiananthi, P. Jayakumar, K.; Reuben, A. Merwyn Jasper D.

    2014-04-24

    The investigation on the effect of confining potential like isotropic harmonic oscillator type potential on the binding and the Coulomb interaction energy of the double acceptors in the presence of magnetic field in a Cd{sub 1−x}Mn{sub x}Te/CdTe Spherical Quantum Dot has been made for the Mn ion composition x=0.3 and compared with the results obtained from the square well type potential using variational procedure in the effective mass approximation.

  12. Comparing Pair and Small Group Interactions on Oral Tasks

    ERIC Educational Resources Information Center

    Lasito,; Storch, Neomy

    2013-01-01

    Although pair and small group activities are commonly used in second language (L2) classrooms, there are very few studies which can inform teachers about whether it is best to have students work in pairs or in small groups. In this study, conducted in a junior high school in Indonesia with learners of English as a Foreign Language (EFL), we…

  13. Interacting in Pairs in a Test of Oral Proficiency: Co-Constructing a Better Performance

    ERIC Educational Resources Information Center

    Brooks, Lindsay

    2009-01-01

    This study, framed within sociocultural theory, examines the interaction of adult ESL test-takers in two tests of oral proficiency: one in which they interacted with an examiner (the individual format) and one in which they interacted with another student (the paired format). The data for the eight pairs in this study were drawn from a larger…

  14. Spin-Triplet Pairing Induced by Spin-Singlet Interactions in Noncentrosymmetric Superconductors

    NASA Astrophysics Data System (ADS)

    Matsuzaki, Tomoaki; Shimahara, Hiroshi

    2017-02-01

    In noncentrosymmetric superconductors, we examine the effect of the difference between the intraband and interband interactions, which becomes more important when the band splitting increases. We define the difference ΔVμ between their coupling constants, i.e., that between the intraband and interband hopping energies of intraband Cooper pairs. Here, the subscript μ of ΔVμ indicates that the interactions scatter the spin-singlet and spin-triplet pairs when μ = 0 and μ = 1,2,3, respectively. It is shown that the strong antisymmetric spin-orbit interaction reverses the target spin parity of the interaction: it converts the spin-singlet and spin-triplet interactions represented by ΔV0 and ΔVμ>0 into effective spin-triplet and spin-singlet pairing interactions, respectively. Hence, for example, triplet pairing can be induced solely by the singlet interaction ΔV0. We name the pairing symmetry of the system after that of the intraband Cooper pair wave function, but with an odd-parity phase factor excluded. The pairing symmetry must then be even, even for the triplet component, and the following results are obtained. When ΔVμ is small, the spin-triplet p-wave interactions induce spin-triplet s-wave and spin-triplet d-wave pairings in the regions where the repulsive singlet s-wave interaction is weak and strong, respectively. When ΔV0 is large, a repulsive interband spin-singlet interaction can stabilize spin-triplet pairing. When the Rashba interaction is adopted for the spin-orbit interaction, the spin-triplet pairing interactions mediated by transverse magnetic fluctuations do not contribute to triplet pairing.

  15. Coulomb stress interactions among M≥5.9 earthquakes in the Gorda deformation zone and on the Mendocino Fracture Zone, Cascadia megathrust, and northern San Andreas fault

    USGS Publications Warehouse

    Rollins, John C.; Stein, Ross S.

    2010-01-01

    The Gorda deformation zone, a 50,000 km2 area of diffuse shear and rotation offshore northernmost California, has been the site of 20 M ≥ 5.9 earthquakes on four different fault orientations since 1976, including four M ≥ 7 shocks. This is the highest rate of large earthquakes in the contiguous United States. We calculate that the source faults of six recent M ≥ 5.9 earthquakes had experienced ≥0.6 bar Coulomb stress increases imparted by earthquakes that struck less than 9 months beforehand. Control tests indicate that ≥0.6 bar Coulomb stress interactions between M ≥ 5.9 earthquakes separated by Mw = 7.3 Trinidad earthquake are consistent with the locations of M ≥ 5.9 earthquakes in the Gorda zone until at least 1995, as well as earthquakes on the Mendocino Fault Zone in 1994 and 2000. Coulomb stress changes imparted by the 1980 earthquake are also consistent with its distinct elbow-shaped aftershock pattern. From these observations, we derive generalized static stress interactions among right-lateral, left-lateral and thrust faults near triple junctions.

  16. Calculation of the Coulomb Fission Cross Sections for Pb-Pb and Bi-Pb Interactions at 158 A GeV

    NASA Technical Reports Server (NTRS)

    Poyser, William J.; Ahern, Sean C.; Norbury, John W.; Tripathi, R. K.

    2002-01-01

    The Weizsacker-Williams (WW) method of virtual quanta is used to make approximate cross section calculations for peripheral relativistic heavy-ion collisions. We calculated the Coulomb fission cross sections for projectile ions of Pb-208 and Bi-209 with energies of 158 A GeV interacting with a Pb-208 target. We also calculated the electromagnetic absorption cross section for Pb-208 ion interacting as described. For comparison we use both the full WW method and a standard approximate WW method. The approximate WW method in larger cross sections compared to the more accurate full WW method.

  17. The Importance of Discourse Style in Pairing Students for Interactive Communicative Tasks.

    ERIC Educational Resources Information Center

    Spelman, Mary

    A study analyzed the discourse of four pairs of students participating in dyadic interactive communicative tasks (ICTs) to discover if and how their discourse styles influenced the dynamics of interaction. Students were paired according to their teacher's evaluation of their discourse style as active or non-active, and were designated sender or…

  18. INTERACTION OF LASER RADIATION WITH MATTER: Coulomb explosion of deuterium clusters in a magnetic trap and generation of neutrons

    NASA Astrophysics Data System (ADS)

    Zaretsky, D. F.

    2004-07-01

    A new method is proposed for injecting hot ions into a magnetic trap, which is based on the Coulomb explosion of clusters ionised by radiation from a high-power femtosecond laser. The parameters of the trap required for the confinement of the hot plasma produced after the explosion of deuterium clusters are estimated. It is shown that the neutron yield in the d — d reaction in the trap can substantially exceed this yield directly in the laser beam focus.

  19. Determination of the fermion pair size in a resonantly interacting superfluid.

    PubMed

    Schunck, Christian H; Shin, Yong-Il; Schirotzek, André; Ketterle, Wolfgang

    2008-08-07

    Fermionic superfluidity requires the formation of particle pairs, the size of which varies from the femtometre scale in neutron stars and nuclei to the micrometre scale in conventional superconductors. Many properties of the superfluid depend on the pair size relative to the interparticle spacing. This is expressed in 'BCS-BEC crossover' theories, describing the crossover from a Bardeen-Cooper-Schrieffer (BCS)-type superfluid of loosely bound, large Cooper pairs to Bose-Einstein condensates (BECs) of tightly bound molecules. Such a crossover superfluid has been realized in ultracold atomic gases where high-temperature superfluidity has been observed. The microscopic properties of the fermion pairs can be probed using radio-frequency spectroscopy. However, previous work was difficult to interpret owing to strong final-state interactions that were not well understood. Here we realize a superfluid spin mixture in which such interactions have negligible influence and present fermion pair dissociation spectra that reveal the underlying pairing correlations. This allows us to determine that the spectroscopic pair size in the resonantly interacting gas is 20 per cent smaller than the interparticle spacing. These are the smallest pairs so far observed in fermionic superfluids, highlighting the importance of small fermion pairs for superfluidity at high critical temperatures. We have also identified transitions from fermion pairs to bound molecular states and to many-body bound states in the case of strong final-state interactions.

  20. A number-projected model with generalized pairing interaction in application to rotating nuclei

    SciTech Connect

    Satula, W. |||; Wyss, R.

    1996-12-31

    A cranked mean-field model that takes into account both T=1 and T=0 pairing interactions is presented. The like-particle pairing interaction is described by means of a standard seniority force. The neutron-proton channel includes simultaneously correlations among particles moving in time reversed orbits (T=1) and identical orbits (T=0). The coupling between different pairing channels and nuclear rotation is taken into account selfconsistently. Approximate number-projection is included by means of the Lipkin-Nogami method. The transitions between different pairing phases are discussed as a function of neutron/proton excess, T{sub z}, and rotational frequency, {Dirac_h}{omega}.

  1. Non-additive interactions involving two distinct elements mediate sloppy-paired regulation by pair-rule transcription factors

    PubMed Central

    Prazak, Lisa; Fujioka, Miki; Gergen, J. Peter

    2010-01-01

    The relatively simple combinatorial rules responsible for establishing the initial metameric expression of sloppy-paired-1 (slp1) in the Drosophila blastoderm embryo make this system an attractive model for investigating the mechanism of regulation by pair rule transcription factors. This investigation of slp1 cis-regulatory architecture identifies two distinct elements, a proximal early stripe element (PESE) and a distal early stripe element (DESE) located from −3.1 kb to −2.5 kb and from −8.1 kb to −7.1 kb upstream of the slp1 promoter, respectively, that mediate this early regulation. The proximal element expresses only even-numbered stripes and mediates repression by Even-skipped (Eve) as well as by the combination of Runt and Fushi-tarazu (Ftz). A 272 basepair sub-element of PESE retains Eve-dependent repression, but is expressed throughout the even-numbered parasegments due to the loss of repression by Runt and Ftz. In contrast, the distal element expresses both odd and even-numbered stripes and also drives inappropriate expression in the anterior half of the odd-numbered parasegments due to an inability to respond to repression by Eve. Importantly, a composite reporter gene containing both early stripe elements recapitulates pair-rule gene-dependent regulation in a manner beyond what is expected from combining their individual patterns. These results indicate interactions involving distinct cis-elements contribute to the proper integration of pair-rule regulatory information. A model fully accounting for these results proposes that metameric slp1 expression is achieved through the Runt-dependent regulation of interactions between these two pair-rule response elements and the slp1 promoter. PMID:20435028

  2. Electronic properties of single-layer antimony: Tight-binding model, spin-orbit coupling, and the strength of effective Coulomb interactions

    NASA Astrophysics Data System (ADS)

    Rudenko, A. N.; Katsnelson, M. I.; Roldán, R.

    2017-02-01

    The electronic properties of single-layer antimony are studied by a combination of first-principles and tight-binding methods. The band structure obtained from relativistic density functional theory is used to derive an analytic tight-binding model that offers an efficient and accurate description of single-particle electronic states in a wide spectral region up to the mid-UV. The strong (λ =0.34 eV) intra-atomic spin-orbit interaction plays a fundamental role in the band structure, leading to splitting of the valence band edge and to a significant reduction of the effective mass of the hole carriers. To obtain an effective many-body model of two-dimensional Sb we calculate the screened Coulomb interaction and provide numerical values for the on-site V¯00 (Hubbard) and intersite V¯i j interactions. We find that the screening effects originate predominantly from the 5 p states, and are thus fully captured within the proposed tight-binding model. The leading kinetic and Coulomb energies are shown to be comparable in magnitude, | t01|/ (V¯00-V¯01) ˜1.6 , which suggests a strongly correlated character of 5 p electrons in Sb. The results presented here provide an essential step toward the understanding and rational description of a variety of electronic properties of this two-dimensional material.

  3. Dynamics of atoms in strong laser fields I: A quasi analytical model in momentum space based on a Sturmian expansion of the interacting nonlocal Coulomb potential

    NASA Astrophysics Data System (ADS)

    Ongonwou, F.; Tetchou Nganso, H. M.; Ekogo, T. B.; Kwato Njock, M. G.

    2016-12-01

    In this study we present a model that we have formulated in the momentum space to describe atoms interacting with intense laser fields. As a further step, it follows our recent theoretical approach in which the kernel of the reciprocal-space time-dependent Schrödinger equation (TDSE) is replaced by a finite sum of separable potentials, each of them supporting one bound state of atomic hydrogen (Tetchou Nganso et al. 2013). The key point of the model is that the nonlocal interacting Coulomb potential is expanded in a Coulomb Sturmian basis set derived itself from a Sturmian representation of Bessel functions of the first kind in the position space. As a result, this decomposition allows a simple spectral treatment of the TDSE in the momentum space. In order to illustrate the credibility of the model, we have considered the test case of atomic hydrogen driven by a linearly polarized laser pulse, and have evaluated analytically matrix elements of the atomic Hamiltonian and dipole coupling interaction. For various regimes of the laser parameters used in computations our results are in very good agreement with data obtained from other time-dependent calculations.

  4. An Application of the Direct Coulomb Electron Pair Production Process to the Energy Measurement of the "VH-Group" in the "Knee" Region of the "All-Particle" Energy Spectrum

    NASA Technical Reports Server (NTRS)

    Derrickson, J. H.; Wu, J.; Christl, M. J.; Fountain, W. F.; Parnell, T. A.

    1999-01-01

    The "all-particle" cosmic ray energy spectrum appears to be exhibiting a significant change in the spectral index just above approximately 3000 TeV. This could indicate (1) a change in the propagation of the cosmic rays in the galactic medium, and/or (2) the upper limit of the supernova shock wave acceleration mechanism, and/or (3) a new source of high-energy cosmic rays. Air shower and JACEE data indicate the spectral change is associated with a composition change to a heavier element mixture whereas DICE does not indicate this. A detector concept will be presented that utilizes the energy dependence of the production of direct Coulomb electron-positron pairs by energetic heavy ions. Monte Carlo simulations of a direct electron pair detector consisting of Pb target foils interleaved with planes of 1-mm square scintillating optical fibers will be discussed. The goal is to design a large area, non-saturating instrument to measure the energy spectrum of the individual cosmic ray elements in the "VH-group" for energies greater than 10 TeV/nucleon.

  5. Unusual Base-Pairing Interactions in Monomer–Template Complexes

    PubMed Central

    2016-01-01

    Many high-resolution crystal structures have contributed to our understanding of the reaction pathway for catalysis by DNA and RNA polymerases, but the structural basis of nonenzymatic template-directed RNA replication has not been studied in comparable detail. Here we present crystallographic studies of the binding of ribonucleotide monomers to RNA primer–template complexes, with the goal of improving our understanding of the mechanism of nonenzymatic RNA copying, and of catalysis by polymerases. To explore how activated ribonucleotides recognize and bind to RNA templates, we synthesized an unreactive phosphonate-linked pyrazole analogue of guanosine 5′-phosphoro-2-methylimidazolide (2-MeImpG), a highly activated nucleotide that has been used extensively to study nonenzymatic primer extension. We cocrystallized this analogue with structurally rigidified RNA primer–template complexes carrying single or multiple monomer binding sites, and obtained high-resolution X-ray structures of these complexes. In addition to Watson–Crick base pairing, we repeatedly observed noncanonical guanine:cytidine base pairs in our crystal structures. In most structures, the phosphate and leaving group moieties of the monomers were highly disordered, while in others the distance from O3′ of the primer to the phosphorus of the incoming monomer was too great to allow for reaction. We suggest that these effects significantly influence the rate and fidelity of nonenzymatic RNA replication, and that even primitive ribozyme polymerases could enhance RNA replication by enforcing Watson–Crick base pairing between monomers and primer–template complexes, and by bringing the reactive functional groups into closer proximity. PMID:28058281

  6. Interaction Effects on Combustion of Alcohol Droplet Pairs

    NASA Astrophysics Data System (ADS)

    Okai, Keiichi; Ono, Yutaka; Moriue, Osamu; Shiba, Seiji; Araki, Mikiya; Nomura, Hiroshi; Shiga, Seiichi; Tsue, Mitsuhiro; Kono, Michikata

    Experimental investigation was conducted on two droplet-array combustion of methanol and methanol/dodecanol mixture fuels in microgravity. For methanol, effects of ambient pressure and droplet spacing were examined. Results show that the droplet lifetime decreases with increasing spacing at relatively low pressure and the droplet lifetime becomes independent of spacing at higher-subcritical and supercritical pressures. For methanol/dodecanol mixture, effects of pressure, fuel composition were investigated in terms of occurrence of disruption. Disruption of droplet during combustion was demonstrated both for single droplet and droplet pairs.

  7. The Fulde-Ferrell-Larkin-Ovchinnikov phase in the presence of pair hopping interaction.

    PubMed

    Ptok, Andrzej; Maśka, Maciej M; Mierzejewski, Marcin

    2009-07-22

    The recent experimental support for the presence of the Fulde-Ferrell-Larkin-Ovchinnikov (FFLO) phase in CeCoIn(5) directed attention towards the mechanisms responsible for this type of superconductivity. We investigate the FFLO state in a model where on-site/inter-site pairing coexists with the repulsive pair hopping interaction. The latter interaction is interesting in that it leads to pairing with non-zero momentum of the Cooper pairs even in the absence of the external magnetic field (the so-called η pairing). It turns out that, depending on the strength of the pair hopping interaction, the magnetic field can induce one of two types of the FFLO phase with different spatial modulations of the order parameter. It is argued that the properties of the FFLO phase may give information about the magnitude of the pair hopping interaction. We also show that η pairing and d-wave superconductivity may coexist in the FFLO state. It holds true also for superconductors which, in the absence of magnetic field, are of pure d-wave type.

  8. Pair Interactions and Mode of Communication: Comparing Face-to-Face and Computer Mediated Communication

    ERIC Educational Resources Information Center

    Tan, Lan Liana; Wigglesworth, Gillian; Storch, Neomy

    2010-01-01

    In today's second language classrooms, students are often asked to work in pairs or small groups. Such collaboration can take place face-to-face, but now more often via computer mediated communication. This paper reports on a study which investigated the effect of the medium of communication on the nature of pair interaction. The study involved…

  9. A dynamical proximity analysis of interacting galaxy pairs

    NASA Technical Reports Server (NTRS)

    Chatterjee, Tapan K.

    1990-01-01

    Using the impulsive approximation to study the velocity changes of stars during disk-sphere collisions and a method due to Bottlinger to study the post collision orbits of stars, the formation of various types of interacting galaxies is studied as a function of the distance of closest approach between the two galaxies.

  10. Pair Creation in QED-Strong Pulsed Laser Fields Interacting with Electron Beams

    SciTech Connect

    Sokolov, Igor V.; Naumova, Natalia M.; Nees, John A.; Mourou, Gerard A.

    2010-11-05

    QED effects are known to occur in a strong laser pulse interaction with a counterpropagating electron beam, among these effects being electron-positron pair creation. We discuss the range of laser pulse intensities of J{>=}5x10{sup 22} W/cm{sup 2} combined with electron beam energies of tens of GeV. In this regime multiple pairs may be generated from a single beam electron, some of the newborn particles being capable of further pair production. Radiation backreaction prevents avalanche development and limits pair creation. The system of integro-differential kinetic equations for electrons, positrons and {gamma} photons is derived and solved numerically.

  11. Pair creation in QED-strong pulsed laser fields interacting with electron beams.

    PubMed

    Sokolov, Igor V; Naumova, Natalia M; Nees, John A; Mourou, Gérard A

    2010-11-05

    QED effects are known to occur in a strong laser pulse interaction with a counterpropagating electron beam, among these effects being electron-positron pair creation. We discuss the range of laser pulse intensities of J≥5×10(22) W/cm2 combined with electron beam energies of tens of GeV. In this regime multiple pairs may be generated from a single beam electron, some of the newborn particles being capable of further pair production. Radiation backreaction prevents avalanche development and limits pair creation. The system of integro-differential kinetic equations for electrons, positrons and γ photons is derived and solved numerically.

  12. Supramolecular architectures based on As(lone pair)···π(aryl) interactions.

    PubMed

    Zukerman-Schpector, Julio; Otero-de-la-Roza, Alberto; Luaña, Víctor; Tiekink, Edward R T

    2011-07-21

    As(lone pair)···π interactions provide stability to their crystal structures often leading to supramolecular chains and prevailing over As···X secondary contacts. The interaction (ca 8 kJ mol(-1)) arises from polarisation induced in the aryl ring by the As-lone pair plus the weak sharing of these electrons with the ring-C atoms.

  13. Non-covalent interactions in ionic liquid ion pairs and ion pair dimers: a quantum chemical calculation analysis.

    PubMed

    Marekha, Bogdan A; Kalugin, Oleg N; Idrissi, Abdenacer

    2015-07-14

    Ionic liquids (ILs) being composed of bulky multiatomic ions reveal a plethora of non-covalent interactions which determine their microscopic structure. In order to establish the main peculiarities of these interactions in an IL-environment, we have performed quantum chemical calculations for a set of representative model molecular clusters. These calculations were coupled with advanced methods of analysis of the electron density distribution, namely, the quantum theory of atoms in molecules (QTAIM) and the non-covalent interaction (NCI; J. Am. Chem. Soc., 2010, 132, 6499) approaches. The former allows for profound quantitative characterization of non-covalent interactions between atoms while the latter gives an overview of spatial extent, delocalization, and relative strength of such interactions. The studied systems consist of 1-butyl-3-methylimidazolium (Bmim(+)) cations and different perfluorinated anions: tetrafluoroborate (BF4(-)), hexafluorophosphate (PF6(-)), trifluoromethanesulfonate (TfO(-)), and bis(trifluoromethanesulfonyl)imide (TFSI(-)). IL ion pairs and ion pair dimers were considered as model structures for the neat ILs and large aggregates. Weak electrostatic hydrogen bonding was found between the anions and the imidazolium ring hydrogen atoms of cations. Weaker but still appreciable hydrogen bonding was also noted for hydrogen atoms adjacent to the imidazolium ring alkyl groups of Bmim(+). The relative strength of the hydrogen bonding is higher in BmimTfO and BmimBF4 ILs than in BmimPF6 and BmimTFSI, whereas BmimTfO and BmimTFSI reveal higher sensitivity of hydrogen bonding at the different hydrogen atoms of the imidazolium ring.

  14. Superconductivity in repulsively interacting fermions on a diamond chain: Flat-band-induced pairing

    NASA Astrophysics Data System (ADS)

    Kobayashi, Keita; Okumura, Masahiko; Yamada, Susumu; Machida, Masahiko; Aoki, Hideo

    2016-12-01

    To explore whether a flat-band system can accommodate superconductivity, we consider repulsively interacting fermions on the diamond chain, a simplest possible quasi-one-dimensional system that contains a flat band. Exact diagonalization and the density-matrix renormalization group are used to show that we have a significant binding energy of a Cooper pair with a long-tailed pair-pair correlation in real space when the total band filling is slightly below 1/3, where a filled dispersive band interacts with the flat band that is empty but close to EF. Pairs selectively formed across the outer sites of the diamond chain are responsible for the pairing correlation. At exactly 1/3-filling an insulating phase emerges, where the entanglement spectrum indicates the particles on the outer sites are highly entangled and topological. These come from a peculiarity of the flat band in which "Wannier orbits" are not orthogonalizable.

  15. Interplay between the pairing and quadrupole interactions in the algebraic realization of the microscopic shell model

    NASA Astrophysics Data System (ADS)

    Drumev, Kalin; Georgieva, Ana

    2015-04-01

    We explore the algebraic realization of the Pairing-Plus-Quadrupole Model/PQM/ in the framework of the Elliott‘s SU(3) Model with the aim to obtain the complementary and competing features of the two interactions through the relation between the pairing and the SU(3) bases. First, we establish a correspondence between the SO(8) pairing basis and the Elliott's SU(3) basis. It is derived from their complementarity to the same LST coupling chain of the shell-model number-conserving algebra. The probability distribution of the SU(3) basis states within the SO(8) pairing states is also obtained and allows the investigation of the interplay between the pairing and quadrupole interactions in the Hamiltonian of the PQM, containing both of them as limiting cases. The description of some realistic N∼Z nuclear systems is investigated in a SU(3)-symmetry-adapted basis within a model space of one and two oscillator shells.

  16. Investigation of the Gravitational Interaction between the Components of the Galaxy Pairs CPG 165

    NASA Astrophysics Data System (ADS)

    Tawfeek, Amira A.; Ali, Gamal B.; Amin, Magdy Y.

    2014-04-01

    In this paper the effect of interaction between the components of the galaxy pair CPG 165 on the symmetry of their morphologies and structures is studied by applying the technique of surface photometry. For each component of the pair we present the isophotal contours, profiles of surface brightness (SB), major-axis position angle (PA), and isophotal center-shift. The present analysis is done using the r- and i-band images from the Sloan Digital Sky Survey (SDSS) observation. It is found that the position angle and the isophotal center shift are strongly affected by the state of interaction between the components of the pair CPG 165.

  17. Extremely strong bipolar optical interactions in paired graphene nanoribbons.

    PubMed

    Lu, Wanli; Chen, Huajin; Liu, Shiyang; Zi, Jian; Lin, Zhifang

    2016-03-28

    Graphene is an excellent multi-functional platform for electrons, photons, and phonons due to exceptional electronic, photonic, and thermal properties. When combining its extraordinary mechanical characteristics with optical properties, graphene-based nanostructures can serve as an appealing platform for optomechanical applications at the nanoscale. Here, we demonstrate, using full-wave simulations, the emergence of extremely strong bipolar optical forces, or, optical binding and anti-binding, between a pair of coupled graphene nanoribbons, due to the remarkable confinement and enhancement of optical fields arising from the large effective mode indices. In particular, the binding and anti-binding forces, which are about two orders of magnitude stronger than that in metamaterials and high-Q resonators, can be tailored by selective excitation of either the even or the odd optical modes, achievable by tuning the relative phase of the lightwaves propagating along the two ribbons. Based on the coupled mode theory, we derive analytical formulae for the bipolar optical forces, which agree well with the numerical results. The attractive optical binding force F(y)(b) and the repulsive anti-binding force F(y)(a) exhibit a remarkably different dependence on the gap distance g between the nanoribbons and the Fermi energy E(F), in the forms of F(y)(b) ∝ 1/√(g³E(F)) and F(y)(a) ∝ 1/E(F)(2). With E(F) dynamically tunable by bias voltage, the bipolar forces may provide a flexible handle for active control of the nanoscale optomechanical effects, and also, might be significant for optoelectronic and optothermal applications as well.

  18. A mathematical model of stress generation in microtubule pair interactions

    NASA Astrophysics Data System (ADS)

    Fang, Fang; Betterton, Meredith; Shelley, Michael

    2014-11-01

    Microtubules and motor proteins are basic ingredients in many cellular structures and of new biosynthetic ``active'' suspensions. The interaction of microtubules with their surrounding fluid medium depends fundamentally upon the force generation afforded them through cross-linking motile motor proteins. Here we develop a simple mathematical model, based on the statistical mechanics, motor proteins binding and unbinding, to study the generation of active fluid stresses. We study the role and contributions of ``polarity sorting'' and ``tether'' relaxation on the generation of intrinsic, destabilizing stresses.

  19. Conceptual quantum chemical analysis of bonding and noncovalent interactions in the formation of frustrated Lewis pairs.

    PubMed

    Skara, Gabriella; Pinter, Balazs; Top, Jens; Geerlings, Paul; De Proft, Frank; De Vleeschouwer, Freija

    2015-03-27

    The contributions of covalent and noncovalent interactions to the formation of classical adducts of bulky Lewis acids and bases and frustrated Lewis pairs (FLPs) were scrutinized by using various conceptual quantum chemical techniques. Significantly negative complexation energies were calculated for fourteen investigated Lewis pairs containing bases and acids with substituents of various sizes. A Ziegler-Rauk-type energy decomposition analysis confirmed that two types of Lewis pairs can be distinguished on the basis of the nature of the primary interactions between reactants; dative-bond formation and concomitant charge transfer from the Lewis base to the acid is the dominant and most stabilizing factor in the formation of Lewis acid-base adducts, whereas weak interactions are the main thermodynamic driving force (>50 %) for FLPs. Moreover, the ease and extent of structural deformation of the monomers appears to be a key component in the formation of the former type of Lewis pairs. A Natural Orbital for Chemical Valence (NOCV) analysis, which was used to visualize and quantify the charge transfer between the base and the acid, clearly showed the importance and lack of this type of interaction for adducts and FLPs, respectively. The Noncovalent Interaction (NCI) method revealed several kinds of weak interactions between the acid and base components, such as dispersion, π-π stacking, C-H⋅⋅⋅π interaction, weak hydrogen bonding, halogen bonding, and weak acid-base interactions, whereas the Quantum Theory of Atoms in Molecules (QTAIM) provided further conceptual insight into strong acid-base interactions.

  20. Improved Shell models for screened Coulomb balls

    NASA Astrophysics Data System (ADS)

    Bonitz, M.; Kaehlert, H.; Henning, C.; Baumgartner, H.; Filinov, A.

    2006-10-01

    Spherical Coulomb crystals in dusty plasmas [1] are well described by an isotropic Yukawa-type pair interaction and an external parabolic confinement as was shown by extensive molecular dynamics simulations [2]. A much simpler description is possible with analytical shell models which have been derived for Yukawas plasmas in [3,4]. Here we analyze improved Yukawa shell models which include correlations along the lines proposed for Coulomb crystals in [5]. The shell configurations are efficiently evaluated using a Monte Carlo procedure. [1] O. Arp, A. Piel and A. Melzer, Phys. Rev. Lett. 93, 165004 (2004). [2] M. Bonitz, D. Block, O. Arp, V. Golunychiy, H. Baumgartner, P. Ludwig, A. Piel and A. Filinov, Phys. Rev. Lett. 96, 075001 (2006). [3] H. Totsuji, C. Totsuji, T. Ogawa, and K. Tsuruta, Phys. Rev. E 71, 045401 (2005). [4] C. Henning, M. Bonitz, A. Piel, P. Ludwig, H. Baumgartner, V. Golubnichiy, and D. Block, submitted to Phys. Rev. E [5] W.D. Kraeft and M. Bonitz, J. Phys. Conf. Ser. 35, 94 (2006).

  1. Correction for dispersion and Coulombic interactions in molecular clusters with density functional derived methods: application to polycyclic aromatic hydrocarbon clusters.

    PubMed

    Rapacioli, Mathias; Spiegelman, Fernand; Talbi, Dahbia; Mineva, Tzonka; Goursot, Annick; Heine, Thomas; Seifert, Gotthard

    2009-06-28

    The density functional based tight binding (DFTB) is a semiempirical method derived from the density functional theory (DFT). It inherits therefore its problems in treating van der Waals clusters. A major error comes from dispersion forces, which are poorly described by commonly used DFT functionals, but which can be accounted for by an a posteriori treatment DFT-D. This correction is used for DFTB. The self-consistent charge (SCC) DFTB is built on Mulliken charges which are known to give a poor representation of Coulombic intermolecular potential. We propose to calculate this potential using the class IV/charge model 3 definition of atomic charges. The self-consistent calculation of these charges is introduced in the SCC procedure and corresponding nuclear forces are derived. Benzene dimer is then studied as a benchmark system with this corrected DFTB (c-DFTB-D) method, but also, for comparison, with the DFT-D. Both methods give similar results and are in agreement with references calculations (CCSD(T) and symmetry adapted perturbation theory) calculations. As a first application, pyrene dimer is studied with the c-DFTB-D and DFT-D methods. For coronene clusters, only the c-DFTB-D approach is used, which finds the sandwich configurations to be more stable than the T-shaped ones.

  2. Effect of Coulomb interactions and Hartree-Fock exchange on structural, elastic, optoelectronic and magnetic properties of Co2MnSi Heusler: A comparative study

    NASA Astrophysics Data System (ADS)

    Lantri, T.; Bentata, S.; Bouadjemi, B.; Benstaali, W.; Bouhafs, B.; Abbad, A.; Zitouni, A.

    2016-12-01

    Using the first-principle calculations, we have investigated the structural, elastic, optoelectronic and magnetic properties of Co2MnSi Heusler alloy. Based on the density functional theory (DFT) and hiring the full-potential linearized augmented plane wave (FP-LAPW) method, we have used five approaches: the Hybrid on-site exact exchange, the Local Spin Density Approximation (LSDA), the LSDA+U, the Generalized Gradient Approximation GGA and GGA+U; where the Hubbard on-site Coulomb interaction correction U is calculated by constraint local density approximation for Co and Mn atoms. Our results show that the highly-ordered Co2MnSi alloy is a ductile, stiff and anisotropic material. It has a half-metallic ferromagnetic character with an integer magnetic moment of 5 μB which is in good agreement with the Slater-Pauling rule.

  3. Interactions in 1-ethyl-3-methyl imidazolium tetracyanoborate ion pair: Spectroscopic and density functional study

    SciTech Connect

    Mao, James X.; Lee, Anita S.; Kitchin, John R.; Nulwala, Hunaid B.; Luebke, David R.; Damodaran, Krishnan

    2013-01-25

    Density Functional Theory is used to investigate a weakly coordinating room-temperature ionic liquid, 1-ethyl-3-methyl imidazolium tetracyanoborate ([Emim]{sup +}[TCB]{sup -}). Four locally stable conformers of the ion pair were located. Atoms-in-molecules (AIM) and electron density analysis indicated the existence of several hydrogen bonds. Further investigation through the Natural Bond Orbital (NBO) and Natural Energy Decomposition Analysis (NEDA) calculations provided insight into the origin of interactions in the [Emim]{sup +}[TCB]{sup -} ion pair. Strength of molecular interactions in the ionic liquid was correlated with frequency shifts of the characteristic vibrations of the ion pair. Harmonic vibrations of the ion pair were also compared with the experimental Raman and Infrared spectra. Vibrational frequencies were assigned by visualizing displacements of atoms around their equilibrium positions and through Potential Energy Distribution (PED) analysis.

  4. Interrelations between the pairing and quadrupole interactions in the microscopic Shell Model

    NASA Astrophysics Data System (ADS)

    Drumev, K. P.; Georgieva, A. I.

    2016-01-01

    We explore the dynamical symmetries of the shell model number conserving algebra, which define three types of pairing and quadrupole phases, with the aim to obtain the prevailing phase or phase transition for the real nuclear systems in a single shell. This is achieved by establishing a correspondence between each of the pairing bases with the Elliott's SU(3) basis that describes collective rotation of nuclear systems. This allows for a complete classification of the basis states of different number of particles in all the limiting cases. The probability distribution of the SU(3) basis states within theirs corresponding pairing states is also obtained. The relative strengths of dynamically symmetric quadrupole-quadrupole interaction in respect to the isoscalar, isovector and total pairing interactions define a control parameter, which estimates the importance of each term of the Hamiltonian in the correct reproduction of the experimental data for the considered nuclei.

  5. Effects of the protein denaturant guanidinium chloride on aqueous hydrophobic contact-pair interactions.

    PubMed

    Macdonald, Ryan D; Khajehpour, Mazdak

    2015-01-01

    Guanidinium chloride (GdmCl) is one of the most common protein denaturants. Although GdmCl is well known in the field of protein folding, the mechanism by which it denatures proteins is not well understood. In fact, there are few studies looking at its effects on hydrophobic interactions. In this work the effect of GdmCl on hydrophobic interactions has been studied by observing how the denaturant influences model systems of phenyl and alkyl hydrophobic contact pairs. Contact pair formation is monitored through the use of fluorescence spectroscopy, i.e., measuring the intrinsic phenol fluorescence being quenched by carboxylate ions. Hydrophobic interactions are isolated from other interactions through a previously developed methodology. The results show that GdmCl does not significantly affect hydrophobic interactions between small moieties such as methyl groups and phenol; while on the other hand, the interaction of larger hydrophobes such as hexyl and heptyl groups with phenol is significantly destabilized.

  6. Cotunneling Drag Effect in Coulomb-Coupled Quantum Dots

    NASA Astrophysics Data System (ADS)

    Keller, A. J.; Lim, J. S.; Sánchez, David; López, Rosa; Amasha, S.; Katine, J. A.; Shtrikman, Hadas; Goldhaber-Gordon, D.

    2016-08-01

    In Coulomb drag, a current flowing in one conductor can induce a voltage across an adjacent conductor via the Coulomb interaction. The mechanisms yielding drag effects are not always understood, even though drag effects are sufficiently general to be seen in many low-dimensional systems. In this Letter, we observe Coulomb drag in a Coulomb-coupled double quantum dot and, through both experimental and theoretical arguments, identify cotunneling as essential to obtaining a correct qualitative understanding of the drag behavior.

  7. Coulomb crystallization in classical and quantum systems

    NASA Astrophysics Data System (ADS)

    Bonitz, Michael

    2007-11-01

    Coulomb crystallization occurs in one-component plasmas when the average interaction energy exceeds the kinetic energy by about two orders of magnitude. A simple road to reach such strong coupling consists in using external confinement potentials the strength of which controls the density. This has been succsessfully realized with ions in traps and storage rings and also in dusty plasma. Recently a three-dimensional spherical confinement could be created [1] which allows to produce spherical dust crystals containing concentric shells. I will give an overview on our recent results for these ``Yukawa balls'' and compare them to experiments. The shell structure of these systems can be very well explained by using an isotropic statically screened pair interaction. Further, the thermodynamic properties of these systems, such as the radial density distribution are discussed based on an analytical theory [3]. I then will discuss Coulomb crystallization in trapped quantum systems, such as mesoscopic electron and electron hole plasmas in coupled layers [4,5]. These systems show a very rich correlation behavior, including liquid and solid like states and bound states (excitons, biexcitons) and their crystals. On the other hand, also collective quantum and spin effects are observed, including Bose-Einstein condensation and superfluidity of bound electron-hole pairs [4]. Finally, I consider Coulomb crystallization in two-component neutral plasmas in three dimensions. I discuss the necessary conditions for crystals of heavy charges to exist in the presence of a light component which typically is in the Fermi gas or liquid state. It can be shown that their exists a critical ratio of the masses of the species of the order of 80 [5] which is confirmed by Quantum Monte Carlo simulations [6]. Familiar examples are crystals of nuclei in the core of White dwarf stars, but the results also suggest the existence of other crystals, including proton or α-particle crystals in dense matter

  8. What is the most important for a nanoscale structure formations in HTSC?, spin, phonon or third way in Coulomb interaction and correlations?

    NASA Astrophysics Data System (ADS)

    Kusmartsev, F. V.; Saarela, M.

    2008-03-01

    We show that nanoscale superstructures observed in STM experiments in high temperature superconductor (HTSC) such as cuprates in superconducting state [1] are well described by a model of two-dimensional charged boson gas(2DBG). The bosons are located on top of a uniform, structureless, jellium neutralizing background. This model is the most fundamental and clean quantum system where different properties of the formation of the superconducting and insulating states mcan be studied by changing only one parameter -the boson density n0. At high densities the ground state is always superconducting, that is associated with the Bose-Einstein condensation of the charged bosons which form a superfluid state. Whereas at very low densities bosons localize into a Wigner crystal. Here we show that a dilute amount of impurities with opposite charge to bosons alter dramatically the properties of the system. Any charged impurity induces density oscillations, similar to Friedel oscillations in Fermi liquids. When the density decreases the amplitude of these charge density wave(CDW) oscillations increases. At some critical density there arises the CDW instability. As the result around each impurity a Coulomb bubble(CB) is formed. At such a CB there arises an orthogonality catastrophe associated with the formation of localized states inside CB orthogonal to the fluid of free bosons. The creation of localized states may be accompanied by a formation of local lattice distortions. The phenomenon is very similar to the conventional self-trapping or a formation of electronic strings[2]. The CDW instability arises due to over-screening of the Coulomb interaction. The phenomenon of CB formation is very general. They can be created and become localized around any potential induced by phonons or by individual impurities or both. As the result the quantum system separates into two phases: localized CBs distributed randomly and superfluid bosons forming a homogeneous state. When the density

  9. Theoretical Studies on the Intermolecular Interactions of Potentially Primordial Base-Pair Analogues

    SciTech Connect

    Leszczynski, Jerzy; Sponer, Judit; Sponer, Jiri; Sumpter, Bobby G; Fuentes-Cabrera, Miguel A; Vazquez-Mayagoitia, Alvaro

    2010-01-01

    Recent experimental studies on the Watson Crick type base pairing of triazine and aminopyrimidine derivatives suggest that acid/base properties of the constituent bases might be related to the duplex stabilities measured in solution. Herein we use high-level quantum chemical calculations and molecular dynamics simulations to evaluate the base pairing and stacking interactions of seven selected base pairs, which are common in that they are stabilized by two NH O hydrogen bonds separated by one NH N hydrogen bond. We show that neither the base pairing nor the base stacking interaction energies correlate with the reported pKa data of the bases and the melting points of the duplexes. This suggests that the experimentally observed correlation between the melting point data of the duplexes and the pKa values of the constituent bases is not rooted in the intrinsic base pairing and stacking properties. The physical chemistry origin of the observed experimental correlation thus remains unexplained and requires further investigations. In addition, since our calculations are carried out with extrapolation to the complete basis set of atomic orbitals and with inclusion of higher electron correlation effects, they provide reference data for stacking and base pairing energies of non-natural bases.

  10. Hydrodynamic interaction of a pair of bubbles rising in a quiescent liquid.

    NASA Astrophysics Data System (ADS)

    Sanada, Toshiyuki

    2005-11-01

    Interaction effects on the motions of a pair of bubbles, which either rose in vertical line or side by side, in silicon oil pool were experimentally studied. A pair of bubbles rising in vertical line was generated by releasing bubbles successively from a single nozzle, while one rising side by side was generated, by releasing bubble simultaneously from a pair of horizontally placed orifices. Bubble diameter and liquid kinematic viscosity were taken as the experimental parameters. The motions of bubbles were recorded by a high-speed camera with 2000 fps. We observed that Reynolds number significantly affected the motions of a pair of bubbles rising both in vertical line and side by side. When a pair of bubbles rose in vertical line, the trailing bubble was attracted by the leading bubble wake, and then it collided with leading bubble, in the case of low Re, while a pair of bubbles kept a mutual equilibrium distance due to the balance between the leading bubble wake attractive force and potential repulsive force, in the case of intermediate Re. As Re further increased, the trailing bubble oscillated and then escaped from the vertical line. When a pair of bubbles rose side by side, they separated from each other as they rose in the case of low Re, while they attracted each other and then collided if the initial bubble horizontal distance was smaller than a critical value, in the case of large Re.

  11. Nucleon-pair states of even-even Sn isotopes based on realistic effective interactions

    NASA Astrophysics Data System (ADS)

    Cheng, Y. Y.; Qi, C.; Zhao, Y. M.; Arima, A.

    2016-08-01

    In this paper we study yrast states of 128,126,124Sn and 104,106,108Sn by using the monopole-optimized realistic interactions in terms of both the shell model (SM) and the nucleon-pair approximation (NPA). For yrast states of 128,126Sn and 104,106Sn, we calculate the overlaps between the wave functions obtained in the full SM space and those obtained in the truncated NPA space, and find that most of these overlaps are very close to 1. Very interestingly, for most of these states with positive parity and even spin or with negative parity and odd spin, the SM wave function is found to be well represented by one nucleon-pair basis state, viz., a simple picture of "nucleon-pair states" (nucleon-pair configuration without mixings) emerges. In 128,126Sn, the positive-parity (or negative-parity) yrast states with spin J >10 (or J >7 ) are found to be well described by breaking one or two S pairs in the 101+ (or 71-) state, i.e., the yrast state of seniority-two, spin-maximum, and positive-parity (or negative-parity), into non-S pair(s). Similar regularity is also pointed out for 104,106Sn. The evolution of E 2 transition rates between low-lying states in 128,126,124Sn is discussed in terms of the seniority scheme.

  12. Probing the Pairing Interaction and Multiple Bardasis-Schrieffer Modes Using Raman Spectroscopy

    NASA Astrophysics Data System (ADS)

    Maiti, S.; Maier, T. A.; Böhm, T.; Hackl, R.; Hirschfeld, P. J.

    2016-12-01

    In unconventional superconductors, understanding the form of the pairing interaction is the primary goal. In this regard, Raman spectroscopy is a very useful tool, as it identifies the ground state and also the subleading pairing channels by probing collective modes. Here, we propose a general theory for a multiband Raman response and identify new features in the spectrum that can provide a robust test for a pairing theory. We identify multiple Bardasis-Schrieffer type collective modes and connect the weights of these modes to the subleading gap structures within a microscopic pairing theory. While our conclusions are completely general, we apply our approach to interpret the specific case of B1 g Raman scattering in hole-doped BaFe2 As2 .

  13. Verbal play as a discourse resource in the social interactions of older and younger communication pairs

    PubMed Central

    Shune, Samantha; Duff, Melissa Collins

    2014-01-01

    Verbal play, or the playful manipulation of elements of language, is a pervasive component of social interaction, serving important interpersonal functions. We analyzed verbal play in the interactional discourse of ten healthy younger pairs and ten healthy older pairs as they completed a collaborative referencing task. A total of 1,893 verbal play episodes were coded. While there were no group differences in verbal play frequency, age-related differences in the quality and function of these episodes emerged. While older participants engaged in more complex, extended, and reciprocal episodes that supported the social nature of communicative interactions (e.g., teasing), younger participants were more likely to engage in verbal play episodes for the purpose of successful task completion. Despite these age-related variations in the deployment of verbal play, verbal play is a robust interactional discourse resource in healthy aging, highlighting an element of human cognition that does not appear to decline with age. PMID:25485072

  14. Equation of state of a dense plasma: Analytical results on the basis of quantum pair interaction potentials in the random phase approximation

    NASA Astrophysics Data System (ADS)

    Moldabekov, Zh A.; Ramazanov, T. S.; Gabdullin, M. T.

    2016-11-01

    In this work, using recently obtained expansion of the dielectric function in the long wave length limit by Moldabekov et al (2015 Phys. Plasmas 22 102104), we extended previously obtained formulas for the equation of state of the semiclassical dense plasma from Ramazanov et al (2015 Phys. Rev. E 92 023104) to the quantum case. Inner energy and contribution to the pressure due to plasma non-ideality derived for both Coulomb pair interaction and quantum pair interaction potentials. Obtained analytical result for the equation of state reproduces the Montroll-Ward contribution, which corresponds to the quantum ring sum. It was shown that the obtained results are consistent with the Thomas-Fermi approximation with the first order gradient correction. Additionally, the generalization of the quantum Deutsch potential to the case of the degenerate electrons is discussed. Obtained results will be useful for understanding of the physics of dense plasmas as well as for further development of the dense plasma simulation on the basis of the quantum potentials.

  15. Effects of the osmolyte TMAO (Trimethylamine-N-oxide) on aqueous hydrophobic contact-pair interactions.

    PubMed

    Macdonald, Ryan D; Khajehpour, Mazdak

    2013-12-31

    Osmolytes are small, soluble organic molecules produced by living organisms for maintaining cell volume. These molecules have also been shown to have significant effects on the stability of proteins. Perhaps one of the most studied osmolytes is Trimethylamine-N-oxide (TMAO). Thermodynamic studies of the effects of TMAO on proteins have shown that this molecule is a strong stabilizer of the protein folded state, thus being able to counteract the effects of protein denaturants such as urea and guanidine hydrochloride. Most studies of TMAO effects on bio-molecular stability have until now been focused on how the osmolyte reduces the solubility of polypeptide backbones, while the effects of TMAO on hydrophobic interactions are still not well understood. In fact, there are few experimental data measuring the effect of TMAO on hydrophobic interactions. This work studies phenyl and alkyl contact pairs as model hydrophobic contact pairs. The formation of these contact pairs is monitored using fluorescence, i.e., through the quenching of phenol fluorescence by carboxylate ions; and a methodology is developed to isolate hydrophobic contributions from other interactions. The data demonstrate that the addition of TMAO to the aqueous solvent destabilizes hydrophobic contact pairs formed between alkyl and phenyl moieties. In other words, TMAO acts as a "denaturant" for hydrophobic interactions.

  16. Cooperative Interactions in Peer Tutoring: Patterns and Sequences in Paired Writing

    ERIC Educational Resources Information Center

    Duran, David

    2010-01-01

    The research analyzes the interaction of 24 students (12 pairs) of secondary students when using peer tutoring techniques to learn Catalan. Students worked together in a program to produce an authentic writing experience. Significant increases were observed in pre- and posttest Catalan attainment scores of students. An analysis of the…

  17. Microcomputer Interactive vs. Traditional Associative Learning in a Paired-Associative Recall Task.

    ERIC Educational Resources Information Center

    Newhouse, Barbara S.

    Differences between interactive microcomputer and traditional verbal learning groups in a paired-associate learning task were examined in this study. The 88 subjects, who were undergraduate education students, were randomly assigned to four groups. Each group was given one of two lists of ten high frequency words matched with either high or low…

  18. On the classical description of the recombination of dark matter particles with a Coulomb-like interaction

    NASA Astrophysics Data System (ADS)

    Belotsky, K. M.; Esipova, E. A.; Kirillov, A. A.

    2016-10-01

    Cold dark matter (DM) scenario may be cured of several problems by involving self-interaction of dark matter. Viability of the models of long-range interacting DM crucially depends on the effectiveness of recombination of the DM particles, making thereby their interaction short-range. Usually in numeric calculations, recombination is described by cross section obtained on a feasible quantum level. However in a wide range of parameter values, a classical treatment, where the particles are bound due to dipole radiation, is applicable. The cross sections, obtained in both approaches, are very different and lead to diverse consequences. Classical cross section has a steeper dependence on relative velocity, what leads to the fact that, after decoupling of DM particles from thermal background of "dark photons" (carriers of DM long-range interaction), recombination process does not "freeze out", diminishing gradually density of unbound DM particles. Our simplified estimates show, that at the taken parameter values (the mass of DM particle is 100 GeV, interaction constant is 100-1, and quite natural assumptions on initial conditions, from which the result is very weakly dependent) the difference in residual density reaches about 5 orders of magnitude on pre-galactic stage. This estimate takes into account thermal effects induced by dipole radiation and recombination, which resulted in the increase of both temperature and density of DM particles by a half order of magnitude.

  19. Antiferromagnetic Ising spin glass competing with BCS pairing interaction in a transverse field

    NASA Astrophysics Data System (ADS)

    Magalhães, S. G.; Zimmer, F. M.; Kipper, C. J.; Calegari, E. J.

    2006-07-01

    The competition among spin glass (SG), antiferromagnetism (AF) and local pairing superconductivity (PAIR) is studied in a two-sublattice fermionic Ising spin glass model with a local BCS pairing interaction in the presence of an applied magnetic transverse field Γ. In the present approach, spins in different sublattices interact with a Gaussian random coupling with an antiferromagnetic mean J0 and standard deviation J. The problem is formulated in the path integral formalism in which spin operators are represented by bilinear combinations of Grassmann variables. The saddle-point Grand Canonical potential is obtained within the static approximation and the replica symmetric ansatz. The results are analysed in phase diagrams in which the AF and the SG phases can occur for small g (g is the strength of the local superconductor coupling written in units of J), while the PAIR phase appears as unique solution for large g. However, there is a complex line transition separating the PAIR phase from the others. It is second order at high temperature that ends in a tricritical point. The quantum fluctuations affect deeply the transition lines and the tricritical point due to the presence of Γ.

  20. Dopamine and opioid systems interact within the nucleus accumbens to maintain monogamous pair bonds

    PubMed Central

    Resendez, Shanna L; Keyes, Piper C; Day, Jeremy J; Hambro, Caely; Austin, Curtis J; Maina, Francis K; Eidson, Lori N; Porter-Stransky, Kirsten A; Nevárez, Natalie; McLean, J William; Kuhnmuench, Morgan A; Murphy, Anne Z; Mathews, Tiffany A; Aragona, Brandon J

    2016-01-01

    Prairie vole breeder pairs form monogamous pair bonds, which are maintained through the expression of selective aggression toward novel conspecifics. Here, we utilize behavioral and anatomical techniques to extend the current understanding of neural mechanisms that mediate pair bond maintenance. For both sexes, we show that pair bonding up-regulates mRNA expression for genes encoding D1-like dopamine (DA) receptors and dynorphin as well as enhances stimulated DA release within the nucleus accumbens (NAc). We next show that D1-like receptor regulation of selective aggression is mediated through downstream activation of kappa-opioid receptors (KORs) and that activation of these receptors mediates social avoidance. Finally, we also identified sex-specific alterations in KOR binding density within the NAc shell of paired males and demonstrate that this alteration contributes to the neuroprotective effect of pair bonding against drug reward. Together, these findings suggest motivational and valence processing systems interact to mediate the maintenance of social bonds. DOI: http://dx.doi.org/10.7554/eLife.15325.001 PMID:27371827

  1. 2. QUANTUM HALL EFFECT: The problem of Coulomb interactions in the theory of the quantum Hall effect

    NASA Astrophysics Data System (ADS)

    Baranov, M. A.; Pruisken, A. M. M.; Škoric, B.

    2001-10-01

    We summarize the main ingredients of a unifying theory for abelian quantum Hall states. This theory combines the Finkel'stein approach to localization and interaction effects with the topological concept of an instanton vacuum as well as Chern-Simons gauge theory. We elaborate on the meaning of a new symmetry (Script F invariance) for systems with an infinitely ranged interaction potential. We address the renormalization of the theory and present the main results in terms of a scaling diagram of the conductances.

  2. Effects of the plasma profiles on photon and pair production in ultrahigh intensity laser solid interaction

    SciTech Connect

    Tian, Y. X.; Jin, X. L. Yan, W. Z.; Li, J. Q.; Li, B.; Yu, J. Q.

    2015-12-15

    The model of photon and pair production in strong field quantum electrodynamics is implemented into our 1D3V particle-in-cell code with Monte Carlo algorithm. Using this code, the evolution of the particles in ultrahigh intensity laser (∼10{sup 23} W/cm{sup 2}) interaction with aluminum foil target is observed. Four different initial plasma profiles are considered in the simulations. The effects of initial plasma profiles on photon and pair production, energy spectra, and energy evolution are analyzed. The results imply that one can set an optimal initial plasma profile to obtain the desired photon distributions.

  3. Non-invasive determination of external forces in vortex-pair-cylinder interactions

    NASA Astrophysics Data System (ADS)

    Hartmann, D.; Schröder, W.; Shashikanth, B. N.

    2012-06-01

    Expressions for the conserved linear and angular momenta of a dynamically coupled fluid + solid system are derived. Based on the knowledge of the flow velocity field, these expressions allow the determination of the external forces exerted on a body moving in the fluid such as, e.g., swimming fish. The verification of the derived conserved quantities is done numerically. The interaction of a vortex pair with a circular cylinder in various configurations of motions representing a generic test case for a dynamically coupled fluid + solid system is investigated in a weakly compressible Navier-Stokes setting using a Cartesian cut-cell method, i.e., the moving circular cylinder is represented by cut cells on a moving mesh. The objectives of this study are twofold. The first objective is to show the robustness of the derived expressions for the conserved linear and angular momenta with respect to bounded and discrete data sets. The second objective is to study the coupled dynamics of the vortex pair and a neutrally buoyant cylinder free to move in response to the fluid stresses exerted on its surface. A comparison of the vortex-body interaction with the case of a fixed circular cylinder evidences significant differences in the vortex dynamics. When the cylinder is fixed strong secondary vorticity is generated resulting in a repeating process between the primary vortex pair and the cylinder. In the neutrally buoyant cylinder case, a stable structure consisting of the primary vortex pair and secondary vorticity shear layers stays attached to the moving cylinder. In addition to these fundamental cases, the vortex-pair-cylinder interaction is studied for locomotion at constant speed and locomotion at constant thrust. It is shown that a similar vortex structure like in the neutrally buoyant cylinder case is obtained when the cylinder moves away from the approaching vortex pair at a constant speed smaller than the vortex pair translational velocity. Finally, the idealized

  4. Role of ion-pair interactions on asphaltene stabilization by alkylbenzenesulfonic acids.

    PubMed

    Goual, Lamia; Sedghi, Mohammad

    2015-02-15

    The dispersion of asphaltenes by dodecylbenzenesulfonic acid (DBSA) has been the subject of several studies in the past. However, it is unclear how these interactions affect the structure of asphaltenes and why asphaltene aggregates are larger in the presence of ionic DBSA. The main goal of this study was to address these points using a combination of high-resolution transmission electron microscopy (HRTEM) and molecular dynamics (MD) simulations. Another objective was to compare ionic DBSA (i.e., dodecylbenzenesulfonate or DBS(-)) to nonionic amphiphiles such as alkylphenols. A striking similarity between dodecylbenzenesulfonate and alkylphenols was that both favored the formation of filamentary rather than globular asphaltene flocculates. However the mechanism by which those filaments formed was very different. Two strong electrostatic interactions between DBSA and asphaltenes were found: (i) those between protonated asphaltenes (i.e., AH(+)) and DBS(-) molecules, which were fifteen times stronger than asphaltene-alkylphenol interactions, and (ii) those between two asphaltene-dispersant pairs (i.e., AH(+)-DBS(-) ion pairs), which did not exist with alkylphenols. These interactions promoted the formation of large and compact asphaltene flocculates, as compared to small and loose ones formed without DBSA. Flocculates with DBSA could further bind to each other through ion-pair interactions. The binding occurred in series (generating long filaments) or in parallel (generating lateral ramifications). However the series configuration was energetically favored due to less steric effects generated by the side aliphatic chains of asphaltenes and DBSA.

  5. Finite-Range Separable Pairing Interaction Within New N3LO DFT Approach

    NASA Astrophysics Data System (ADS)

    Veselý, P.; Dobaczewski, J.; Michel, N.; Toivanen, J.

    2011-10-01

    For over four decades, the Skyrme functional within various parametrizations has been used to calculate nuclear properties. In the last few years there was a number of attempts to improve its performance and introduce generalized forms. In particular, the most general phenomenologi-cal quasi-local energy density functional, which contains all combinations of density, spin-density, and their derivatives up to the sixth order (N3LO), was proposed in reference [1]. Since in the phe-nomenological functional approaches the particle-particle (pp) interaction channel is treated independently from the particle-hole (ph) channel, there remains a question of what pairing interaction is suitable to use within the N3LO energy functional. In our study, we use the separable, finite-range, translationally invariant form given in [2], which we generalize to the arbitrary angular momentum channel. We discuss the application of this pairing interaction within the N3LO energy functional.

  6. Interactions between impurities and breather-pairs in a nonlinear lattice

    NASA Astrophysics Data System (ADS)

    Lin, Han; Chen, Weizhong; Lu, Lei; Wei, Rongjue

    2003-09-01

    Based on the Frenkel-Kontorova (FK) model with a δ-impurity, this Letter investigates the interactions between impurities and breather-pairs in a nonlinear pendulum chain driven by a vertical vibration. The numerical results show that a long impurity in pendulum length can absorb more energy into the chain and upgrade the energy level of the breather-pair, when the driving frequency is slight lower than that of parametric resonance of the perfect pendulums, while a short one plays a counteractive role. As the chain is driven at a higher frequency, the effect of impurities turns reverse, which shows a clear symmetry and equivalency between long and short impurities. The main results including the effect and the symmetry of impurities generalize the conclusion on the single breather to the breather-pair.

  7. Fluid-dynamical scheme for equilibrium properties of two trapped fermion species with pairing interactions

    NASA Astrophysics Data System (ADS)

    Capuzzi, P.; Hernández, E. S.; Szybisz, L.

    2008-10-01

    We present a generalization of the fluid-dynamical scheme developed for nuclear physics to the case of two trapped fermion species with pairing interactions. To establish a macroscopic description of the mass and momentum conservation laws, we adopt a generalization of the usual Thomas-Fermi approach that includes the pairing energy. We analyze the equilibrium density and gap profiles for an equal population mixture of harmonically trapped Li6 atoms for different choices of the local equation of state. We examine slight departures from equilibrium within our formulation, finding that density oscillations can propagate as first sound coupled to pairing vibrations, that in a homogeneous fermion system exhibit a Bogoliubov-like quasiparticle spectrum. In this case, the dispersion relation for the coupled modes displays a rich scenario of stable, unstable, and damped regimes.

  8. Computationally simple, analytic, closed form solution of the Coulomb self-interaction problem in Kohn Sham density functional theory

    SciTech Connect

    Gonis, Antonios; Daene, Markus W; Nicholson, Don M; Stocks, George Malcolm

    2012-01-01

    We have developed and tested in terms of atomic calculations an exact, analytic and computationally simple procedure for determining the functional derivative of the exchange energy with respect to the density in the implementation of the Kohn Sham formulation of density functional theory (KS-DFT), providing an analytic, closed-form solution of the self-interaction problem in KS-DFT. We demonstrate the efficacy of our method through ground-state calculations of the exchange potential and energy for atomic He and Be atoms, and comparisons with experiment and the results obtained within the optimized effective potential (OEP) method.

  9. Study on the impact of pair production interaction on D-T controllable neutron density logging.

    PubMed

    Yu, Huawei; Zhang, Li; Hou, Boran

    2016-05-01

    This paper considers the effect of pair production on the precision of D-T controllable neutron source density logging. Firstly, the principle of the traditional density logging and pulsed neutron density logging are analyzed and then gamma ray cross sections as a function of energy for various minerals are compared. In addition, the advantageous areas of Compton scattering and pair production interactions on high-energy gamma ray pulse height spectrum and the errors of a controllable source density measurement are studied using a Monte Carlo simulation method. The results indicate that density logging mainly utilizes the Compton scattering of gamma rays, while the attenuation of neutron induced gamma rays and the precision of neutron gamma density measurements are affected by pair production interactions, particularly in the gamma rays with energy higher than 2MeV. By selecting 0.2-2MeV energy range and performing proper lithology correction, the effect of pair production can be eliminated effectively and the density measurement error can be rendered close to the precision of chemical source density logging.

  10. Embodied social interaction constitutes social cognition in pairs of humans: a minimalist virtual reality experiment.

    PubMed

    Froese, Tom; Iizuka, Hiroyuki; Ikegami, Takashi

    2014-01-14

    Scientists have traditionally limited the mechanisms of social cognition to one brain, but recent approaches claim that interaction also realizes cognitive work. Experiments under constrained virtual settings revealed that interaction dynamics implicitly guide social cognition. Here we show that embodied social interaction can be constitutive of agency detection and of experiencing another's presence. Pairs of participants moved their "avatars" along an invisible virtual line and could make haptic contact with three identical objects, two of which embodied the other's motions, but only one, the other's avatar, also embodied the other's contact sensor and thereby enabled responsive interaction. Co-regulated interactions were significantly correlated with identifications of the other's avatar and reports of the clearest awareness of the other's presence. These results challenge folk psychological notions about the boundaries of mind, but make sense from evolutionary and developmental perspectives: an extendible mind can offload cognitive work into its environment.

  11. Embodied social interaction constitutes social cognition in pairs of humans: A minimalist virtual reality experiment

    PubMed Central

    Froese, Tom; Iizuka, Hiroyuki; Ikegami, Takashi

    2014-01-01

    Scientists have traditionally limited the mechanisms of social cognition to one brain, but recent approaches claim that interaction also realizes cognitive work. Experiments under constrained virtual settings revealed that interaction dynamics implicitly guide social cognition. Here we show that embodied social interaction can be constitutive of agency detection and of experiencing another's presence. Pairs of participants moved their “avatars” along an invisible virtual line and could make haptic contact with three identical objects, two of which embodied the other's motions, but only one, the other's avatar, also embodied the other's contact sensor and thereby enabled responsive interaction. Co-regulated interactions were significantly correlated with identifications of the other's avatar and reports of the clearest awareness of the other's presence. These results challenge folk psychological notions about the boundaries of mind, but make sense from evolutionary and developmental perspectives: an extendible mind can offload cognitive work into its environment. PMID:24419102

  12. Interactions in ion pairs of protic ionic liquids: comparison with aprotic ionic liquids.

    PubMed

    Tsuzuki, Seiji; Shinoda, Wataru; Miran, Md Shah; Kinoshita, Hiroshi; Yasuda, Tomohiro; Watanabe, Masayoshi

    2013-11-07

    The stabilization energies for the formation (E(form)) of 11 ion pairs of protic and aprotic ionic liquids were studied by MP2/6-311G** level ab initio calculations to elucidate the difference between the interactions of ions in protic ionic liquids and those in aprotic ionic liquids. The interactions in the ion pairs of protic ionic liquids (diethylmethylammonium [dema] and dimethylpropylammonium [dmpa] based ionic liquids) are stronger than those of aprotic ionic liquids (ethyltrimethylammonium [etma] based ionic liquids). The E(form) for the [dema][CF3SO3] and [dmpa][CF3SO3] complexes (-95.6 and -96.4 kcal/mol, respectively) are significantly larger (more negative) than that for the [etma][CF3SO3] complex (-81.0 kcal/mol). The same trend was observed for the calculations of ion pairs of the three cations with the Cl(-), BF4(-), TFSA(-) anions. The anion has contact with the N-H bond of the dema(+) or dmpa(+) cations in the most stable geometries of the dema(+) and dmpa(+) complexes. The optimized geometries, in which the anions locate on the counter side of the cations, are 11.0-18.0 kcal/mol less stable, which shows that the interactions in the ions pairs of protic ionic liquids have strong directionality. The E(form) for the less stable geometries for the dema(+) and dmpa(+) complexes are close to those for the most stable etma(+) complexes. The electrostatic interaction, which is the major source of the attraction in the ion pairs, is responsible for the directionality of the interactions and determining the magnitude of the interaction energy. Molecular dynamic simulations of the [dema][TFSA] and [dmpa][TFSA] ionic liquids show that the N-H bonds of the cations have contact with the negatively charged (oxygen and nitrogen) atoms of TFSA(-) anion, while the strong directionality of the interactions was not suggested from the simulation of the [etma][CF3SO3] ionic liquid.

  13. Interactions in ion pairs of protic ionic liquids: Comparison with aprotic ionic liquids

    SciTech Connect

    Tsuzuki, Seiji; Shinoda, Wataru; Miran, Md. Shah; Kinoshita, Hiroshi; Yasuda, Tomohiro; Watanabe, Masayoshi

    2013-11-07

    The stabilization energies for the formation (E{sub form}) of 11 ion pairs of protic and aprotic ionic liquids were studied by MP2/6-311G{sup **} level ab initio calculations to elucidate the difference between the interactions of ions in protic ionic liquids and those in aprotic ionic liquids. The interactions in the ion pairs of protic ionic liquids (diethylmethylammonium [dema] and dimethylpropylammonium [dmpa] based ionic liquids) are stronger than those of aprotic ionic liquids (ethyltrimethylammonium [etma] based ionic liquids). The E{sub form} for the [dema][CF{sub 3}SO{sub 3}] and [dmpa][CF{sub 3}SO{sub 3}] complexes (−95.6 and −96.4 kcal/mol, respectively) are significantly larger (more negative) than that for the [etma][CF{sub 3}SO{sub 3}] complex (−81.0 kcal/mol). The same trend was observed for the calculations of ion pairs of the three cations with the Cl{sup −}, BF{sub 4}{sup −}, TFSA{sup −} anions. The anion has contact with the N–H bond of the dema{sup +} or dmpa{sup +} cations in the most stable geometries of the dema{sup +} and dmpa{sup +} complexes. The optimized geometries, in which the anions locate on the counter side of the cations, are 11.0–18.0 kcal/mol less stable, which shows that the interactions in the ions pairs of protic ionic liquids have strong directionality. The E{sub form} for the less stable geometries for the dema{sup +} and dmpa{sup +} complexes are close to those for the most stable etma{sup +} complexes. The electrostatic interaction, which is the major source of the attraction in the ion pairs, is responsible for the directionality of the interactions and determining the magnitude of the interaction energy. Molecular dynamic simulations of the [dema][TFSA] and [dmpa][TFSA] ionic liquids show that the N–H bonds of the cations have contact with the negatively charged (oxygen and nitrogen) atoms of TFSA{sup −} anion, while the strong directionality of the interactions was not suggested from the simulation

  14. The Interparticle Interaction Between a Vertically Aligned Dust Particle Pair in a Complex Plasma

    NASA Astrophysics Data System (ADS)

    Qiao, Ke; Ding, Zhiyue; Kong, Jie; Matthews, Lorin; Hyde, Truell

    2016-10-01

    The interaction between dust particles is a fundamental topic in complex plasma. In experiments on earth, the interparticle interaction in the horizontal direction (i.e., perpendicular to the gravitational force) is generally recognized to be a Yukawa potential. However, the interaction in the vertical direction is much more complicated, primarily due to the ion flow in the plasma sheath. In this research, we introduce a non-intrusive method to study the interaction between a vertically aligned dust particle pair confined in a glass box placed on the lower powered electrode within a GEC reference cell. This system is investigated for varying rf powers to obtain the trend of the interparticle interaction strength, which is contrasted with theoretical results. Using spontaneous thermal fluctuations of the neutral gas as the only driving force, we obtain the normal mode spectra of the dust pair, revealing not only the oscillation frequencies, but also the vibration amplitudes of the normal modes. The interaction strength between the upper and lower particle is obtained quantitatively from these mode spectra, showing strong nonreciprocity in both the vertical and horizontal directions. It will also be shown that the resulting horizontal attractive force of the upper particle on the lower particle can be larger than the horizontal confinement produced by the glass box alone. NSF / DOE funding is gratefully acknowledged - PHY1414523 & PHY1262031.

  15. Quantum defect theory for Coulomb and other potentials in the framework of configuration interaction and implementation to the calculation of 2 D and 2 F o perturbed spectra of Al

    NASA Astrophysics Data System (ADS)

    Komninos, Yannis; Nicolaides, Cleanthes A.

    2004-05-01

    In continuation of our earlier work on the ab initio calculation of perturbed spectra and on a corresponding quantum defect theory (QDT), we discuss certain essential characteristics having to do with the unification of the continuous and the discrete spectra via the formal and practical construction of smooth quantities without invoking the pair of analytic forms of regular and irregular functions. The theory and its computational methodology are in the framework of configuration interaction (CI), and its structure shows how wavefunctions and properties of excited states of atoms and molecules can be computed provided one uses reliable zero-order basis functions, regardless of whether the relevant potential is, asymptotically, Coulombic or some other type. The mathematical connection with smooth reaction matrices in the discrete spectrum is demonstrated via the Mittag-Leffler theorem for the construction of analytic functions. We compare results for the quantum defects and fine structure from the present theory, as implemented by Komninos et al ( 1995 J. Phys. B: At. Mol. Opt. Phys. 28 2049 , 1996 J. Phys. B: At. Mol. Opt. Phys. 29 L193 ), of the Al spectra of 2 D symmetry (strongly perturbed) and of 2 F o symmetry (weakly perturbed), with the recently reported measurements on high-lying states ( Dyubko et al 2003 J. Phys. B: At. Mol. Opt. Phys. 36 3797 and 4827 ), as well as with those of Eriksson and Isberg (1963 Ark. Fys. 23 527) for the low-lying states. The comparison reveals for the first time very good agreement between theory and experiment for both series. In addition, predictions for the other states of the series are made. Previous computations of the quantum defects of the 2 D spectrum, in general, do not agree among themselves while they deviate from the experimental values.

  16. Molecular Balances Based on Aliphatic CH-π and Lone-PairInteractions.

    PubMed

    Nijamudheen, A; Jose, Deepthi; Shine, A; Datta, Ayan

    2012-06-07

    CH···π and lone-pair···π interactions are estimated for a series of conformationally dynamic bicyclic N-aryliimides. On the basis of their strengths and mutual synergy/competition, the molecules prefer a folded/unfolded conformation. Calculations suggest strategies to selectively isolate the folded form by increasing the strength of the attractive CH···π interaction or removing the lone-pair···π repulsion. While the barrier for the folded ⇄ unfolded transformation is too large to conformationally lock the molecules in either of the conformers, the dynamics for hopping of the alkyl group across rings and tumbling over the rings are found to be facile in the folded conformation.

  17. Excessive production of electron pairs by soft photons in low multiplicity ion interactions

    NASA Technical Reports Server (NTRS)

    Burnett, T. H.; Dake, S.; Fuki, M.; Gregory, J. C.; Hayashi, T.; Holynski, R.; Iwai, J.; Jones, W. V.; Jurak, A.; Lord, J. J.

    1985-01-01

    Three multiply charged primary cosmic ray interactions with carbon nuclei are reported, in which the number of materialized electron pairs within a distance of about 0.3 conversion length is larger than predicted from isospin considerations. These are the most energetic (sigma E gamma 4 TeV) of the low multiplicity ( 15 tracks) events observed in the Japanese-American Cooperative Experiment (JACEE-2) emulsion chamber.

  18. The Isolated Interacting Galaxy Pair NGC 5426/27 (Arp 271)

    NASA Astrophysics Data System (ADS)

    Fuentes-Carrera, I.; Rosado, M.; Amram, P.; Dultzin-Hacyan, D.; Bernal, A.; Salo, H.; Laurikainen, E.; Cruz-González, I.; Le Coarer, E.

    2001-03-01

    The isolated interacting galaxy pair NGC 5426/27 (Arp 271) was observed using the scanning Fabry-Perot interferometer PUMA. The velocity field, various kinematical parameters and rotation curve for each galaxy were derived. We found a small bar-like structure in NGC 5426 and a severely distorted velocity field for NGC 5427. A range of possible masses was computed for each galaxy.

  19. An exchange-Coulomb model potential energy surface for the Ne-CO interaction. I. Calculation of Ne-CO van der Waals spectra.

    PubMed

    Dham, Ashok K; McCourt, Frederick R W; Meath, William J

    2009-06-28

    Exchange-Coulomb model potential energy surfaces have been developed for the Ne-CO interaction. The initial model is a three-dimensional potential energy surface based upon computed Heitler-London interaction energies and literature results for the long-range induction and dispersion energies, all as functions of interspecies distance, the orientation of CO relative to the interspecies axis, and the bond length of the CO molecule. Both a rigid-rotor model potential energy surface, obtained by setting the CO bond length equal to its experimental spectroscopic equilibrium value, and a vibrationally averaged model potential energy surface, obtained by averaging the stretching dependence over the ground vibrational motion of the CO molecule, have been constructed from the full data set. Adjustable parameters in each model potential energy surface have been determined through fitting a selected subset of pure rotational transition frequencies calculated for the (20)Ne-(12)C(12)O isotopolog to precisely known experimental values. Both potential energy surfaces provide calculated results for a wide range of available experimental microwave, millimeter-wave, and midinfrared Ne-CO transition frequencies that are generally far superior to those obtained using the best current literature potential energy surfaces. The vibrationally averaged CO ground state potential energy surface, employed together with a potential energy surface obtained from it by replacing the ground vibrational state average of the CO stretching dependence of the potential energy surface by an average over the first excited CO vibrational state, has been found to be particularly useful for computing and/or interpreting mid-IR transition frequencies in the Ne-CO dimer.

  20. An exchange-Coulomb model potential energy surface for the Ne-CO interaction. II. Molecular beam scattering and bulk gas phenomena in Ne-CO mixtures.

    PubMed

    Dham, Ashok K; McBane, George C; McCourt, Frederick R W; Meath, William J

    2010-01-14

    Four potential energy surfaces are of current interest for the Ne-CO interaction. Two are high-level fully ab initio surfaces obtained a decade ago using symmetry-adapted perturbation theory and supermolecule coupled-cluster methods. The other two are very recent exchange-Coulomb (XC) model potential energy surfaces constructed by using ab initio Heitler-London interaction energies and literature long range dispersion and induction energies, followed by the determination of a small number of adjustable parameters to reproduce a selected subset of pure rotational transition frequencies for the (20)Ne-(12)C(16)O van der Waals cluster. Testing of the four potential energy surfaces against a wide range of available experimental microwave, millimeter-wave, and mid-infrared Ne-CO transition frequencies indicated that the XC potential energy surfaces gave results that were generally far superior to the earlier fully ab initio surfaces. In this paper, two XC model surfaces and the two fully ab initio surfaces are tested for their abilities to reproduce experiment for a wide range of nonspectroscopic Ne-CO gas mixture properties. The properties considered here are relative integral cross sections and the angle dependence of rotational state-to-state differential cross sections, rotational relaxation rate constants for CO(v=2) in Ne-CO mixtures at T=296 K, pressure broadening of two pure rotational lines and of the rovibrational lines in the CO fundamental and first overtone transitions at 300 K, and the temperature and, where appropriate, mole fraction dependencies of the interaction second virial coefficient, the binary diffusion coefficient, the interaction viscosity, the mixture shear viscosity and thermal conductivity coefficients, and the thermal diffusion factor. The XC model potential energy surfaces give results that lie within or very nearly within the experimental uncertainties for all properties considered, while the coupled-cluster ab initio surface gives

  1. Nonnatural protein–protein interaction-pair design by key residues grafting

    PubMed Central

    Liu, Sen; Liu, Shiyong; Zhu, Xiaolei; Liang, Huanhuan; Cao, Aoneng; Chang, Zhijie; Lai, Luhua

    2007-01-01

    Protein–protein interface design is one of the most exciting fields in protein science; however, designing nonnatural protein–protein interaction pairs remains difficult. In this article we report a de novo design of a nonnatural protein–protein interaction pair by scanning the Protein Data Bank for suitable scaffold proteins that can be used for grafting key interaction residues and can form stable complexes with the target protein after additional mutations. Using our design algorithm, an unrelated protein, rat PLCδ1-PH (pleckstrin homology domain of phospholipase C-δ1), was successfully designed to bind the human erythropoietin receptor (EPOR) after grafting the key interaction residues of human erythropoietin binding to EPOR. The designed mutants of rat PLCδ1-PH were expressed and purified to test their binding affinities with EPOR. A designed triple mutation of PLCδ1-PH (ERPH1) was found to bind EPOR with high affinity (KD of 24 nM and an IC50 of 5.7 μM) both in vitro and in a cell-based assay, respectively, although the WT PLCδ1-PH did not show any detectable binding under the assay conditions. The in vitro binding affinities of the PLCδ1-PH mutants correlate qualitatively to the computational binding affinities, validating the design and the protein–protein interaction model. The successful practice of finding a proper protein scaffold and making it bind with EPOR demonstrates a prospective application in protein engineering targeting protein–protein interfaces. PMID:17372228

  2. Longitudinal multiparameter assay of lymphocyte interactions from onset by microfluidic cell pairing and culture

    PubMed Central

    Dura, Burak; Servos, Mariah M.; Barry, Rachel M.; Ploegh, Hidde L.; Dougan, Stephanie K.; Voldman, Joel

    2016-01-01

    Resolving how the early signaling events initiated by cell–cell interactions are transduced into diverse functional outcomes necessitates correlated measurements at various stages. Typical approaches that rely on bulk cocultures and population-wide correlations, however, only reveal these relationships broadly at the population level, not within each individual cell. Here, we present a microfluidics-based cell–cell interaction assay that enables longitudinal investigation of lymphocyte interactions at the single-cell level through microfluidic cell pairing, on-chip culture, and multiparameter assays, and allows recovery of desired cell pairs by micromanipulation for off-chip culture and analyses. Well-defined initiation of interactions enables probing cellular responses from the very onset, permitting single-cell correlation analyses between early signaling dynamics and later-stage functional outcomes within same cells. We demonstrate the utility of this microfluidic assay with natural killer cells interacting with tumor cells, and our findings suggest a possible role for the strength of early calcium signaling in selective coordination of subsequent cytotoxicity and IFN-gamma production. Collectively, our experiments demonstrate that this new approach is well-suited for resolving the relationships between complex immune responses within each individual cell. PMID:27303033

  3. An interaction scenario of the galaxy pair NGC 3893/96 (KPG 302): A single passage?

    SciTech Connect

    Gabbasov, R. F.; Rosado, M.; Klapp, J.

    2014-05-20

    Using the data obtained previously from Fabry-Perot interferometry, we study the orbital characteristics of the interacting pair of galaxies KPG 302 with the aim to estimate a possible interaction history, the conditions necessary for the spiral arm formation, and initial satellite mass. We found by performing N-body/smoothed particle hydrodynamics simulations of the interaction that a single passage can produce a grand design spiral pattern in less than 1 Gyr. Although we reproduce most of the features with the single passage, the required satellite to host mass ratio should be ∼1:5, which is not confirmed by the dynamical mass estimate made from the measured rotation curve. We conclude that a more realistic interaction scenario would require several passages in order to explain the mass ratio discrepancy.

  4. A Survey of Aspartate Phenylalanine and Glutamate Phenylalanine Interactions in the Protein Data Bank: Searching for Anion Pairs

    SciTech Connect

    Philip, Vivek M; Harris, Jason B; Adams, Rachel M; Nguyen, Don; Spires, Jeremy; Howell, Elizabeth E.; Hinde, Robert J

    2011-01-01

    Protein structures are stabilized using noncovalent interactions. In addition to the traditional noncovalent interactions, newer types of interactions are thought to be present in proteins. One such interaction, an anion pair, in which the positively charged edge of an aromatic ring interacts with an anion, forming a favorable anion quadrupole interaction, has been previously proposed [Jackson, M. R., et al. (2007) J. Phys. Chem. B111, 8242 8249]. To study the role of anion interactions in stabilizing protein structure, we analyzed pairwise interactions between phenylalanine (Phe) and the anionic amino acids, aspartate (Asp) and glutamate (Glu). Particular emphasis was focused on identification of Phe Asp or Glu pairs separated by less than 7 in the high-resolution, nonredundant Protein Data Bank. Simplifying Phe to benzene and Asp or Glu to formate molecules facilitated in silico analysis of the pairs. Kitaura Morokuma energy calculations were performed on roughly 19000 benzene formate pairs and the resulting energies analyzed as a function of distance and angle. Edgewise interactions typically produced strongly stabilizing interaction energies (2 to 7.3 kcal/mol), while interactions involving the ring face resulted in weakly stabilizing to repulsive interaction energies. The strongest, most stabilizing interactions were identified as preferentially occurring in buried residues. Anion pairs are found throughout protein structures, in helices as well as strands. Numerous pairs also had nearby cation interactions as well as potential stacking. While more than 1000 structures did not contain an anion pair, the 3134 remaining structures contained approximately 2.6 anion pairs per protein, suggesting it is a reasonably common motif that could contribute to the overall structural stability of a protein.

  5. Exact solutions for a type of electron pairing model with spin-orbit interactions and Zeeman coupling.

    PubMed

    Liu, Jia; Han, Qiang; Shao, L B; Wang, Z D

    2011-07-08

    A type of electron pairing model with spin-orbit interactions or Zeeman coupling is solved exactly in the framework of the Richardson ansatz. Based on the exact solutions for the case with spin-orbit interactions, it is shown rigorously that the pairing symmetry is of the p + ip wave and the ground state possesses time-reversal symmetry, regardless of the strength of the pairing interaction. Intriguingly, how Majorana fermions can emerge in the system is also elaborated. Exact results are illustrated for two systems, respectively, with spin-orbit interactions and Zeeman coupling.

  6. Pairing interaction near a nematic quantum critical point of a three-band CuO2 model

    DOE PAGES

    Maier, Thomas A.; Scalapino, Douglas J.

    2014-11-21

    In this paper, we calculate the pairing interaction and the k dependence of the gap function associated with the nematic charge fluctuations of a CuO2 model.We find that the nematic pairing interaction is attractive for small momentum transfer and that it gives rise to d-wave pairing. Finally, as the doping p approaches a quantum critical point, the strength of this pairing increases and higher d-wave harmonics contribute to the k dependence of the superconducting gap function, reflecting the longer range nature of the nematic fluctuations.

  7. Pairing interaction near a nematic quantum critical point of a three-band CuO2 model

    SciTech Connect

    Maier, Thomas A.; Scalapino, Douglas J.

    2014-11-21

    In this paper, we calculate the pairing interaction and the k dependence of the gap function associated with the nematic charge fluctuations of a CuO2 model.We find that the nematic pairing interaction is attractive for small momentum transfer and that it gives rise to d-wave pairing. Finally, as the doping p approaches a quantum critical point, the strength of this pairing increases and higher d-wave harmonics contribute to the k dependence of the superconducting gap function, reflecting the longer range nature of the nematic fluctuations.

  8. Interactions of the Watson-Crick nucleic acid base pairs with carbon nanotubes and graphene: DFT and MP2 study

    NASA Astrophysics Data System (ADS)

    Stepanian, S. G.; Karachevtsev, M. V.; Karachevtsev, V. A.; Adamowicz, L.

    2014-08-01

    Structures and interaction energies of complexes formed by Watson-Crick base pairs and carbon surfaces (nanotubes and graphene) are investigated using the DFT M05-2X and MP2 quantum chemical computational methods. High structural flexibility of the complexes is demonstrated. Structures with approximately parallel and perpendicular orientations of the base pairs and the nanotube main axis are revealed. The complexes formed by the GC base pair and large-diameter zigzag nanotubes with the perpendicular orientation of the two systems are found to be the lowest energy configurations. Decomposition of the interaction energies into two-body contributions is applied to explain the nature of the interaction. The question of how the interaction between a base pair and a carbon surface affects the H-bonding between the nucleobases in the pair is elucidated.

  9. Ecology of dark matter haloes -II. Effects of interactions on the alignment of halo pairs

    NASA Astrophysics Data System (ADS)

    L'Huillier, Benjamin; Park, Changbom; Kim, Juhan

    2017-01-01

    We use the Horizon Run 4 cosmological N-body simulation to study the effects of distant and close interactions on the alignments of the shapes, spins, and orbits of targets haloes with their neighbours, and their dependence on the local density environment and neighbour separation. Interacting targets have a significantly lower spin and higher sphericity and oblateness than all targets. Interacting pairs initially have anti-parallel spins, but the spins develop parallel alignment as time goes on. Neighbours tend to evolve in the plane of rotation of the target, and in the direction of the major axis of prolate haloes. Moreover, interactions are preferentially radial, while pairs with non-radial orbits are preferentially prograde. The alignment signals are stronger at high-mass and for close separations, and independent on the large-scale density. Positive alignment signals are found at redshifts up to 4, and increase with decreasing redshifts. Moreover, the orbits tend to become prograde at low redshift, while no alignment is found at high redshift (z = 4).

  10. End of Frustration: Catalytic Precision Polymerization with Highly Interacting Lewis Pairs.

    PubMed

    Knaus, Maximilian G M; Giuman, Marco M; Pöthig, Alexander; Rieger, Bernhard

    2016-06-22

    Herein we report on the catalytic polymerization of diverse Michael-type monomers with high precision by using simple but highly active combinations of phosphorus-containing Lewis bases and organoaluminum compounds. The interacting Lewis pair catalysts enable the control of molecular weight and microstructure of the produced polymers. The reactions show a linear Mn vs consumption plot thus proving a living type polymerization. The initiation has been investigated by end-group analysis with ESI mass spectrometric analysis. With these main-group element Lewis acid base pairs, it is not only possible to polymerize sterically demanding, functionalized as well as heteroatom containing monomers but also, for the first time, to catalytically polymerize extended Michael systems, like 4-vinylpyridine.

  11. Lone-pairinteractions: analysis of the physical origin and biological implications.

    PubMed

    Novotný, Jan; Bazzi, Sophia; Marek, Radek; Kozelka, Jiří

    2016-07-28

    Lone-pair-π (lp-π) interactions have been suggested to stabilize DNA and protein structures, and to participate in the formation of DNA-protein complexes. To elucidate their physical origin, we have carried out a theoretical multi-approach analysis of two biologically relevant model systems, water-indole and water-uracil complexes, which we compared with the structurally similar chloride-tetracyanobenzene (TCB) complex previously shown to contain a strong charge-transfer (CT) binding component. We demonstrate that the CT component in lp-π interactions between water and indole/uracil is significantly smaller than that stabilizing the Cl(-)-TCB reference system. The strong lp(Cl(-))-π(TCB) orbital interaction is characterized by a small energy gap and an efficient lp-π* overlap. In contrast, in lp-π interactions between water and indole or uracil, the corresponding energy gap is larger and the overlap less efficient. As a result, water-uracil and water-indole interactions are weak forces composed by smaller contributions from all energy components: electrostatics, polarization, dispersion, and charge transfer. In addition, indole exhibits a negative electrostatic potential at its π-face, making lp-π interactions less favorable than O-Hπ hydrogen bonding. Consequently, some of the water-tryptophan contacts observed in X-ray structures of proteins and previously interpreted as lp-π interactions [Luisi, et al., Proteins, 2004, 57, 1-8], might in fact arise from O-Hπ hydrogen bonding.

  12. Effect of three-body Coulomb interactions on the breakup of light nuclei in the field of a heavy ion: An asymptotic estimate

    SciTech Connect

    Alt, E.O.; Irgaziev, B.F.; Muminov, A.T.

    1995-11-01

    The quasielastic breakup of light nuclei into two charged fragments in the Coulomb field of a heavy multiply charged ion are studied. For fragments diverging with extremely low energies an asymptotic estimate is obtained for the ratio of the differential cross section in which three-body Coulomb effects are taken into account to that in which these effects are disregarded. It is shown that effects due to the acceleration of breakup fragments in the field of the heavy ion are significant. 13 refs., 2 figs.

  13. Photoassociation of a cold-atom-molecule pair: Long-range quadrupole-quadrupole interactions

    SciTech Connect

    Lepers, M.; Dulieu, O.; Kokoouline, V.

    2010-10-15

    The general formalism of the multipolar expansion of electrostatic interactions is applied to the calculation of the potential energy between an excited atom (without fine structure) and a ground-state diatomic molecule at large mutual separations. Both partners exhibit a permanent quadrupole moment so that their mutual long-range interaction is dominated by a quadrupole-quadrupole term, which is attractive enough to bind trimers. Numerical results are given for an excited Cs(6{sup 2}P) atom and a ground-state Cs{sub 2} molecule. The prospects for achieving photoassociation of a cold-atom-dimer pair are thus discussed and found promising. The formalism can be generalized to the long-range interaction between molecules to investigate the formation of cold tetramers.

  14. Kinetics and fracture resistance of lithiated silicon nanostructure pairs controlled by their mechanical interaction

    NASA Astrophysics Data System (ADS)

    Lee, Seok Woo; Lee, Hyun-Wook; Ryu, Ill; Nix, William D.; Gao, Huajian; Cui, Yi

    2015-06-01

    Following an explosion of studies of silicon as a negative electrode for Li-ion batteries, the anomalous volumetric changes and fracture of lithiated single Si particles have attracted significant attention in various fields, including mechanics. However, in real batteries, lithiation occurs simultaneously in clusters of Si in a confined medium. Hence, understanding how the individual Si structures interact during lithiation in a closed space is necessary. Here, we demonstrate physical and mechanical interactions of swelling Si structures during lithiation using well-defined Si nanopillar pairs. Ex situ SEM and in situ TEM studies reveal that compressive stresses change the reaction kinetics so that preferential lithiation occurs at free surfaces when the pillars are mechanically clamped. Such mechanical interactions enhance the fracture resistance of lithiated Si by lessening the tensile stress concentrations in Si structures. This study will contribute to improved design of Si structures at the electrode level for high-performance Li-ion batteries.

  15. The influence of arene-ring size on stacking interaction with canonical base pairs

    NASA Astrophysics Data System (ADS)

    Formánek, Martin; Burda, Jaroslav V.

    2014-04-01

    Stacking interactions between aromatic molecules (benzene, p-cymene, biphenyl, and di- and tetra-hydrogen anthracene) and G.C and A.T canonical Watson-Crick (WC) base pairs are explored. Two functionals with dispersion corrections: ω-B97XD and B3LYP-D3 are used. For a comparison also the MP2 and B3LYP-D3/PCM methods were used for the most stable p-cymene…WC geometries. It was found that the stacking interaction increases with the size of π-conjugation system. Its extent is in agreement with experimental finding on anticancer activity of Ru(II) piano-stool complexes where intercalation of these aromatic molecules should play an important role. The explored structures are considered as ternary system so that decomposition of the interaction energy to pairwise and non-additivity contributions is also examined.

  16. Intriguing radical-radical interactions among double-electron oxidized adenine-thymine base pairs

    NASA Astrophysics Data System (ADS)

    Wang, Mei; Zhao, Jing; Zhang, Laibin; Su, Xiyu; Su, Hanlei; Bu, Yuxiang

    2015-01-01

    We present a theoretical investigation of the structural and electronic properties of double-electron oxidized adenine-thymine base pair as well as its deprotonated Watson-Crick derivatives. Double-electron oxidation can destabilize the AT unit, leading to a barrier-hindered metastable A+T+ state with a dissociation channel featuring negative dissociation energy. This unusual energetic phenomenon originates from the competition of electrostatic repulsion and attractively hydrogen-bonding interaction co-existing between Arad + and Trad +. The associated double-proton-transfer process is also explored, suggesting a possible two-step mechanism. Magnetic coupling interactions of various diradical structures are controlled by both intra- and inter-molecular interactions.

  17. Kinetics and fracture resistance of lithiated silicon nanostructure pairs controlled by their mechanical interaction

    SciTech Connect

    Lee, Seok Woo; Lee, Hyun -Wook; Ryu, Ill; Nix, William D.; Gao, Huajian; Cui, Yi

    2015-06-26

    Following an explosion of studies of silicon as a negative electrode for Li-ion batteries, the anomalous volumetric changes and fracture of lithiated single Si particles have attracted significant attention in various fields, including mechanics. However, in real batteries, lithiation occurs simultaneously in clusters of Si in a confined medium. Hence, understanding how the individual Si structures interact during lithiation in a closed space is necessary. Here, we demonstrate physical and mechanical interactions of swelling Si structures during lithiation using well-defined Si nanopillar pairs. Ex situ SEM and in situ TEM studies reveal that compressive stresses change the reaction kinetics so that preferential lithiation occurs at free surfaces when the pillars are mechanically clamped. Such mechanical interactions enhance the fracture resistance of lithiated Si by lessening the tensile stress concentrations in Si structures. Lastly, this study will contribute to improved design of Si structures at the electrode level for high-performance Li-ion batteries.

  18. Compact Collision Kernels for Hard Sphere and Coulomb Cross Sections; Fokker-Planck Coefficients

    SciTech Connect

    Chang Yongbin; Shizgal, Bernie D.

    2008-12-31

    A compact collision kernel is derived for both hard sphere and Coulomb cross sections. The difference between hard sphere interaction and Coulomb interaction is characterized by a parameter {eta}. With this compact collision kernel, the calculation of Fokker-Planck coefficients can be done for both the Coulomb and hard sphere interactions. The results for arbitrary order Fokker-Planck coefficients are greatly simplified. An alternate form for the Coulomb logarithm is derived with concern to the temperature relaxation in a binary plasma.

  19. The impact of lone pairinteractions on photochromic properties in 1-D naphthalene diimide coordination networks.

    PubMed

    Liu, Jian-Jun; Guan, Ying-Fang; Chen, Yong; Lin, Mei-Jin; Huang, Chang-Cang; Dai, Wen-Xin

    2015-10-21

    Lone pairinteraction is an important but less studied binding force. Generally, it is too weak to influence the physical properties of supramolecular systems. Herein we reported the first example exhibiting the impact of lone pairinteractions on photochromic properties of naphthalene diimide based coordination networks. In three isostructural 1-D networks, [(DPNDI)ZnX2] (DPNDI = N,N-di(4-pyridyl)-1,4,5,8-naphthalene diimide, X = Cl for 1, X = Br for 2 and X = I for 3), they exhibit different electron-transfer photochromic behaviors due to different lone pairinteractions between the capped halogen atoms and electron-deficient DPNDI moieties. Specifically, 1 and 2 but not 3 are photochromic, which is attributed to a stronger lone pairinteraction in 3 than those in 1 and 2. This study anticipates breaking a new path for designing novel photochromic materials through such unnoticeable supramolecular interactions.

  20. Quantitative determination of pairing interactions for high-temperature superconductivity in cuprates.

    PubMed

    Bok, Jin Mo; Bae, Jong Ju; Choi, Han-Yong; Varma, Chandra M; Zhang, Wentao; He, Junfeng; Zhang, Yuxiao; Yu, Li; Zhou, X J

    2016-03-01

    A profound problem in modern condensed matter physics is discovering and understanding the nature of fluctuations and their coupling to fermions in cuprates, which lead to high-temperature superconductivity and the invariably associated strange metal state. We report the quantitative determination of normal and pairing self-energies, made possible by laser-based angle-resolved photoemission measurements of unprecedented accuracy and stability. Through a precise inversion procedure, both the effective interactions in the attractive d-wave symmetry and the repulsive part in the full symmetry are determined. The latter is nearly angle-independent. Near T c, both interactions are nearly independent of frequency and have almost the same magnitude over the complete energy range of up to about 0.4 eV, except for a low-energy feature at around 50 meV that is present only in the repulsive part, which has less than 10% of the total spectral weight. Well below T c, they both change similarly, with superconductivity-induced features at low energies. Besides finding the pairing self-energy and the attractive interactions for the first time, these results expose the central paradox of the problem of high T c: how the same frequency-independent fluctuations can dominantly scatter at angles ±π/2 in the attractive channel to give d-wave pairing and lead to angle-independent repulsive scattering. The experimental results are compared with available theoretical calculations based on antiferromagnetic fluctuations, the Hubbard model, and quantum-critical fluctuations of the loop-current order.

  1. Quantitative determination of pairing interactions for high-temperature superconductivity in cuprates

    PubMed Central

    Bok, Jin Mo; Bae, Jong Ju; Choi, Han-Yong; Varma, Chandra M.; Zhang, Wentao; He, Junfeng; Zhang, Yuxiao; Yu, Li; Zhou, X. J.

    2016-01-01

    A profound problem in modern condensed matter physics is discovering and understanding the nature of fluctuations and their coupling to fermions in cuprates, which lead to high-temperature superconductivity and the invariably associated strange metal state. We report the quantitative determination of normal and pairing self-energies, made possible by laser-based angle-resolved photoemission measurements of unprecedented accuracy and stability. Through a precise inversion procedure, both the effective interactions in the attractive d-wave symmetry and the repulsive part in the full symmetry are determined. The latter is nearly angle-independent. Near Tc, both interactions are nearly independent of frequency and have almost the same magnitude over the complete energy range of up to about 0.4 eV, except for a low-energy feature at around 50 meV that is present only in the repulsive part, which has less than 10% of the total spectral weight. Well below Tc, they both change similarly, with superconductivity-induced features at low energies. Besides finding the pairing self-energy and the attractive interactions for the first time, these results expose the central paradox of the problem of high Tc: how the same frequency-independent fluctuations can dominantly scatter at angles ±π/2 in the attractive channel to give d-wave pairing and lead to angle-independent repulsive scattering. The experimental results are compared with available theoretical calculations based on antiferromagnetic fluctuations, the Hubbard model, and quantum-critical fluctuations of the loop-current order. PMID:26973872

  2. Degenerated ground-states in a spin chain with pair interactions: a characterization by symbolic dynamics

    NASA Astrophysics Data System (ADS)

    Corona, L. A.; Salgado-García, R.

    2016-12-01

    In this paper we study a class of one-dimensional spin chain having a highly degenerated set of ground-state configurations. The model consists of spin chain having infinite-range pair interactions with a given structure. We show that the set of ground-state configurations of such a model can be fully characterized by means of symbolic dynamics. Particularly we found that the set ground-state configurations define what in symbolic dynamics is called sofic shift space. Finally we prove that this system has a non-vanishing residual entropy (the topological entropy of the shift space), which can be exactly calculated.

  3. An integrable case of the p + ip pairing Hamiltonian interacting with its environment

    NASA Astrophysics Data System (ADS)

    Lukyanenko, Inna; Isaac, Phillip S.; Links, Jon

    2016-02-01

    We consider a generalization of the p + ip pairing Hamiltonian, with external interaction terms of a particular form. These terms allow for the exchange of particles between the system and its environment. As a result the {u}(1) symmetry associated with conservation of particle number, present in the p + ip Hamiltonian, is broken. Nonetheless the generalized model is integrable. We establish integrability using the boundary quantum inverse scattering method, with one of the reflection matrices chosen to be non-diagonal. We also derive the corresponding Bethe ansatz equations, the roots of which parametrize the exact solution for the energy spectrum.

  4. Luminosities of H alpha emitting regions in a pair of interacting galaxies in the Bootes void

    NASA Technical Reports Server (NTRS)

    Weistrop, D.; Hintzen, P.; Kennicutt, R.; Liu, C.; Lowenthal, J.; Cheng, K.-P.; Oliversen, R.; Woodgate, B.

    1993-01-01

    Luminosities of H alpha emission from a pair of interacting galaxies in the low density environment of the Bootes void are presented. CG 692 (IRAS 1519+5050) has an H alpha luminosity of 2 x 10(exp 42) ergs s(exp -1), indicating a star formation rate of 18.4 solar mass yr(exp -1). Individual extranuclear H alpha regions have luminosities of approximately 10(exp 40) ergs s(exp -1). These luminosities are similar to those found for H II regions in bright, late-type galaxies in more densely populated parts of the Universe.

  5. 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

  6. Approximate arbitrary κ-state solutions of Dirac equation with Schiöberg and Manning-Rosen potentials within the coulomb-like Yukawa-like and generalized tensor interactions

    NASA Astrophysics Data System (ADS)

    Ikot, Akpan N.; Hassanabadi, Hassan; Obong, Hillary Patrick; Mehraban, H.; Yazarloo, Bentol Hoda

    2015-07-01

    The effects of Coulomb-like tensor (CLT), Yukawa-like tensor (YLT) and generalized tensor (GLT) interactions are investigated in the Dirac theory with Schiöberg and Manning-Rosen potentials within the framework of spin and pseudospin symmetries using the Nikiforov-Uvarov method. The bound state energy spectra and the radial wave functions have been approximately obtained in the case of spin and pseudospin symmetries. We have also reported some numerical results and figures to show the effects these tensor interactions.

  7. Experimental Evidence of Lone Pairs - π System Interaction: the Rotational Spectrum of Chlorotrifluoroethylene - Water Complex

    NASA Astrophysics Data System (ADS)

    Evangelisti, L.; Gou, Q.; Feng, G.; Caminati, W.

    2013-06-01

    Chemists have always been interested in labeling the interactions between the molecules, i.e. from covalent to ionic bond or van der Waals force. Certainly the most important non-covalent bond is the hydrogen bond, also of fundamental importance in biology. More recently also weak Hbond, sometimes in competion with halogen bonding, have been investigated because they have assumed a fundamental importance. Here, we show the lone pairs - π interaction prevails on the latter ones. We measured the molecular beam Fourier transform microwave spectra of five isotopologues of the 1:1 adduct of chlorotrifluoroethylene with water. Besides the rotational constants, the quadrupole coupling constants of the chlorine atom have been determined. Quantum chemistry calculations, at the MP2/6-311++G(d,p) level, have been carried out in order to obtain information about the structure and relative stability of the conformers under study.

  8. Mapping IR Enhancements in Closely Interacting Spiral-Spiral Pairs: I. ISO CAM and ISO SWS Observations

    NASA Technical Reports Server (NTRS)

    Xu, C.; Gao, Y.; Mazzarella, J.; Lu, N.; Sulentic, J.; Domingue, D.

    2000-01-01

    Mid-infrared (MIR) imaging and spectroscopic observations are presented for a well defined sample of eight closely interacting (CLO) pairs of spiral galaxies that have overlapping disks and show enhanced far-infrared (FIR) emission.

  9. Spectroscopic and computational analysis of the molecular interactions in the ionic liquid ion pair [BMP]+[TFSI]-

    SciTech Connect

    Mao, James X.; Nulwala, Hunaid B.; Luebke, David R.; Damodaran, Krishnan

    2012-11-01

    1-Butyl-1-methylpyrrolidinium bis(trifluoromethylsulfonyl)imide ([BMP]{sup +}[TFSI]{sup -}) ion pairs were studied using DFT at the B3LYP/6-31 + G(d) level. Nine locally stable conformations of the ion pair were located. In the most stable conformation, [TFSI]{sup -} takes a cis conformation and lies below the pyrrolidinium ring. Atoms-in-molecules (AIM) and electron density analysis indicated the existence of nine hydrogen bonds. Interaction energies were recalculated at the Second-order Møller–Plesset (MP2) level to show the importance of dispersion interaction. Further investigation through natural bond orbital (NBO) analysis provided insight into the importance of charge transfer interactions in the ion pair. Harmonic vibrations of the ion pair were calculated and compared with vibrations of the free ions as well as the experimental infrared spectrum. Assignments and frequency shifts are discussed in light of the inter-ionic interactions.

  10. Interaction and dynamics of homologous pairing protein 2 (HOP2) and DNA studied by MD simulation

    NASA Astrophysics Data System (ADS)

    Moktan, Hem; Pezza, Roberto; Zhou, Donghua

    2015-03-01

    The homologous pairing protein 2 (Hop2) plays an important role in meiosis and DNA repair. Together with protein Mnd1, Hop2 enhances the strand invasion activity of recombinase Dmc1 by over 30 times, facilitating proper synapsis of homologous chromosomes. We recently determined the NMR structure of the N-terminal domain of Hop2 and proposed a model of Protein-DNA complex based on NMR chemical shift perturbations and mutagenesis studies (Moktan, J Biol Chem 2014 10.1074/jbc.M114.548180). However structure and dynamics of the complex have not been studied at the atomic level yet. Here, we used classical MD simulations to study the interactions between the N-terminal HOP2 and DNA. The simulated results indicate that helix3 (H3) interacts with DNA in major groove and wing1 (W1) interacts mostly in minor groove mainly via direct hydrogen bonds. Also it is found that binding leads to reduced fluctuations in both protein and DNA. Several water bridge interactions have been identified. The residue-wise contributions to the interaction energy were evaluated. Also the functional motion of the protein is analyzed using principal component analysis. The results confirmed the importance of H3 and W1 for the stability of the complex, which is consistent with our previous experimental studies.

  11. New approach to folding with the Coulomb wave function

    SciTech Connect

    Blokhintsev, L. D.; Savin, D. A.; Kadyrov, A. S.; Mukhamedzhanov, A. M.

    2015-05-15

    Due to the long-range character of the Coulomb interaction theoretical description of low-energy nuclear reactions with charged particles still remains a formidable task. One way of dealing with the problem in an integral-equation approach is to employ a screened Coulomb potential. A general approach without screening requires folding of kernels of the integral equations with the Coulomb wave. A new method of folding a function with the Coulomb partial waves is presented. The partial-wave Coulomb function both in the configuration and momentum representations is written in the form of separable series. Each term of the series is represented as a product of a factor depending only on the Coulomb parameter and a function depending on the spatial variable in the configuration space and the momentum variable if the momentum representation is used. Using a trial function, the method is demonstrated to be efficient and reliable.

  12. Pulsational Pair-instability Model for Superluminous Supernova PTF12dam: Interaction and Radioactive Decay

    NASA Astrophysics Data System (ADS)

    Tolstov, Alexey; Nomoto, Ken’ichi; Blinnikov, Sergei; Sorokina, Elena; Quimby, Robert; Baklanov, Petr

    2017-02-01

    Being a superluminous supernova, PTF12dam can be explained by a 56Ni-powered model, a magnetar-powered model, or an interaction model. We propose that PTF12dam is a pulsational pair-instability supernova, where the outer envelope of a progenitor is ejected during the pulsations. Thus, it is powered by a double energy source: radioactive decay of 56Ni and a radiative shock in a dense circumstellar medium. To describe multicolor light curves and spectra, we use radiation-hydrodynamics calculations of the STELLA code. We found that light curves are well described in the model with 40 M⊙ ejecta and 20–40 M⊙ circumstellar medium. The ejected 56Ni mass is about 6 M⊙, which results from explosive nucleosynthesis with large explosion energy (2–3) × 1052 erg. In comparison with alternative scenarios of pair-instability supernova and magnetar-powered supernova, in the interaction model, all the observed main photometric characteristics are well reproduced: multicolor light curves, color temperatures, and photospheric velocities.

  13. Fluctuation-driven anisotropy in effective pair interactions between nanoparticles: Thiolated gold nanoparticles in ethane

    NASA Astrophysics Data System (ADS)

    Jabes, B. Shadrack; Yadav, Hari O. S.; Kumar, Sanat K.; Chakravarty, Charusita

    2014-10-01

    Fluctuations within the ligand shell of a nanoparticle give rise to a significant degree of anisotropy in effective pair interactions for low grafting densities [B. Bozorgui, D. Meng, S. K. Kumar, C. Chakravarty, and A. Cacciuto, Nano Lett. 13, 2732 (2013)]. Here, we examine the corresponding fluctuation-driven anisotropy for gold nanocrystals densely passivated with short ligands. In particular, we consider gold nanocrystals capped by alkylthiols, both in vacuum and in ethane solvent at high density. As in the preceding study, we show that the anisotropy in the nanoparticle pair potential can be quantified by an angle-dependent correction term to the isotropic potential of mean force (PMF). We find that the anisotropy of the ligand shells is distance dependent, and strongly influenced by ligand interdigitation effects as well as expulsion of ligand chains from the interparticle region at short distances. Such fluctuation-driven anisotropy can be significant for alkylthiol-coated gold nanoparticles, specially for longer chain lengths, under good solvent conditions. The consequences of such anisotropy for self-assembly, specially as a function of grafting density, solvent quality and at interfaces, should provide some interesting insights in future work. Our results clearly show that an isotropic two-body PMF cannot adequately describe the thermodynamics and assembly behavior of nanoparticles in this dense grafting regime and inclusion of anisotropic effects, as well as possibly many-body interactions, is necessary. Extensions of this approach to other passivated nanoparticle systems and implications for self-assembly are considered.

  14. The isolated interacting galaxy pair NGC 5426/27 (Arp 271)

    NASA Astrophysics Data System (ADS)

    Fuentes-Carrera, I.; Rosado, M.; Amram, P.; Dultzin-Hacyan, D.; Cruz-González, I.; Salo, H.; Laurikainen, E.; Bernal, A.; Ambrocio-Cruz, P.; Le Coarer, E.

    2004-02-01

    We present Hα observations of the isolated interacting galaxy pair NGC 5426/27 using the scanning Fabry-Perot interferometer PUMA. The velocity field, various kinematical parameters and rotation curve for each galaxy were derived. The FWHM map and the residual velocities map were also computed to study the role of non-circular motions of the gas. Most of these motions can be associated with the presence of spiral arms and structure such as central bars. We found a small bar-like structure in NGC 5426, a distorted velocity field for NGC 5427 and a bridge-like feature between both galaxies which seems to be associated with NGC 5426. Using the observed rotation curves, a range of possible masses was computed for each galaxy. These were compared with the orbital mass of the pair derived from the relative motion of the participants. The rotation curve of each galaxy was also used to fit different mass distribution models considering the most common theoretical dark halo models. An analysis of the interaction process is presented and a possible 3D scenario for this encounter is also suggested. Table 1 is only available in electronic form at http://www.edpsciences.org

  15. Fluctuation-driven anisotropy in effective pair interactions between nanoparticles: Thiolated gold nanoparticles in ethane

    SciTech Connect

    Jabes, B. Shadrack; Yadav, Hari O. S.; Chakravarty, Charusita; Kumar, Sanat K.

    2014-10-21

    Fluctuations within the ligand shell of a nanoparticle give rise to a significant degree of anisotropy in effective pair interactions for low grafting densities [B. Bozorgui, D. Meng, S. K. Kumar, C. Chakravarty, and A. Cacciuto, Nano Lett. 13, 2732 (2013)]. Here, we examine the corresponding fluctuation-driven anisotropy for gold nanocrystals densely passivated with short ligands. In particular, we consider gold nanocrystals capped by alkylthiols, both in vacuum and in ethane solvent at high density. As in the preceding study, we show that the anisotropy in the nanoparticle pair potential can be quantified by an angle-dependent correction term to the isotropic potential of mean force (PMF). We find that the anisotropy of the ligand shells is distance dependent, and strongly influenced by ligand interdigitation effects as well as expulsion of ligand chains from the interparticle region at short distances. Such fluctuation-driven anisotropy can be significant for alkylthiol-coated gold nanoparticles, specially for longer chain lengths, under good solvent conditions. The consequences of such anisotropy for self-assembly, specially as a function of grafting density, solvent quality and at interfaces, should provide some interesting insights in future work. Our results clearly show that an isotropic two-body PMF cannot adequately describe the thermodynamics and assembly behavior of nanoparticles in this dense grafting regime and inclusion of anisotropic effects, as well as possibly many-body interactions, is necessary. Extensions of this approach to other passivated nanoparticle systems and implications for self-assembly are considered.

  16. Search for Pair Production of Strongly Interacting Particles Decaying to Pairs of Jets in pp̄ Collisions at √s=1.96 TeV

    SciTech Connect

    Aaltonen, T.; Albin, E.; Amerio, S.; Amidei, D.; Anastassov, A.; Annovi, A.; Antos, J.; Apollinari, G.; Appel, J. A.; Arisawa, T.; Artikov, A.; Asaadi, J.; Ashmanskas, W.; Auerbach, B.; Aurisano, A.; Azfar, F.; Badgett, W.; Bae, T.; Barbaro-Galtieri, A.; Barnes, V. E.; Barnett, B. A.; Barria, P.; Bartos, P.; Bauce, M.; Bedeschi, F.; Behari, S.; Bellettini, G.; Bellinger, J.; Benjamin, D.; Beretvas, A.; Bhatti, A.; Bland, K. R.; Blumenfeld, B.; Bocci, A.; Bodek, A.; Bortoletto, D.; Boudreau, J.; Boveia, A.; Brigliadori, L.; Bromberg, C.; Brucken, E.; Budagov, J.; Budd, H. S.; Burkett, K.; Busetto, G.; Bussey, P.; Butti, P.; Buzatu, A.; Calamba, A.; Camarda, S.; Campanelli, M.; Canelli, F.; Carls, B.; Carlsmith, D.; Carosi, R.; Carrillo, S.; Casal, B.; Casarsa, M.; Castro, A.; Catastini, P.; Cauz, D.; Cavaliere, V.; Cavalli-Sforza, M.; Cerri, A.; Cerrito, L.; Chen, Y. C.; Chertok, M.; Chiarelli, G.; Chlachidze, G.; Cho, K.; Chokheli, D.; Ciocci, M. A.; Clark, A.; Clarke, C.; Convery, M. E.; Conway, J.; Corbo, M.; Cordelli, M.; Cox, C. A.; Cox, D. J.; Cremonesi, M.; Cruz, D.; Cuevas, J.; Culbertson, R.; d’Ascenzo, N.; Datta, M.; De Barbaro, P.; Demortier, L.; Deninno, M.; Devoto, F.; d’Errico, M.; Di Canto, A.; Di Ruzza, B.; Dittmann, J. R.; D’Onofrio, M.; Donati, S.; Dorigo, M.; Driutti, A.; Ebina, K.; Edgar, R.; Elagin, A.; Erbacher, R.; Errede, S.; Esham, B.; Eusebi, R.; Farrington, S.; Fernández Ramos, J. P.; Field, R.; Flanagan, G.; Forrest, R.; Franklin, M.; Freeman, J. C.; Frisch, H.; Funakoshi, Y.; Garfinkel, A. F.; Garosi, P.; Gerberich, H.; Gerchtein, E.; Giagu, S.; Giakoumopoulou, V.; Gibson, K.; Ginsburg, C. M.; Giokaris, N.; Giromini, P.; Giurgiu, G.; Glagolev, V.; Glenzinski, D.; Gold, M.; Goldin, D.; Golossanov, A.; Gomez, G.; Gomez-Ceballos, G.; Goncharov, M.; González López, O.; Gorelov, I.; Goshaw, A. T.; Goulianos, K.; Gramellini, E.; Grinstein, S.; Grosso-Pilcher, C.; Group, R. C.; Guimaraes da Costa, J.; Hahn, S. R.; Han, J. Y.; Happacher, F.; Hara, K.; Hare, M.; Harr, R. F.; Harrington-Taber, T.; Hatakeyama, K.; Hays, C.; Heinrich, J.; Herndon, M.; Hocker, A.; Hong, Z.; Hopkins, W.; Hou, S.; Hughes, R. E.; Husemann, U.; Hussein, M.; Huston, J.; Introzzi, G.; Iori, M.; Ivanov, A.; James, E.; Jang, D.; Jayatilaka, B.; Jeon, E. J.; Jindariani, S.; Jones, M.; Joo, K. K.; Jun, S. Y.; Junk, T. R.; Kambeitz, M.; Kamon, T.; Karchin, P. E.; Kasmi, A.; Kato, Y.; Ketchum, W.; Keung, J.; Kilminster, B.; Kim, D. H.; Kim, H. S.; Kim, J. E.; Kim, M. J.; Kim, S. B.; Kim, S. H.; Kim, Y. K.; Kim, Y. J.; Kimura, N.; Kirby, M.; Knoepfel, K.; Kondo, K.; Kong, D. J.; Konigsberg, J.; Kotwal, A. V.; Kreps, M.; Kroll, J.; Kruse, M.; Kuhr, T.; Kurata, M.; Laasanen, A. T.; Lammel, S.; Lancaster, M.; Lannon, K.; Latino, G.; Lee, H. S.; Lee, J. S.; Leo, S.; Leone, S.; Lewis, J. D.; Limosani, A.; Lipeles, E.; Liu, H.; Liu, Q.; Liu, T.; Lockwitz, S.; Loginov, A.; Lucchesi, D.; Lueck, J.; Lujan, P.; Lukens, P.; Lungu, G.; Lys, J.; Lysak, R.; Madrak, R.; Maestro, P.; Malik, S.; Manca, G.; Manousakis-Katsikakis, A.; Margaroli, F.; Marino, P.; Martínez, M.; Matera, K.; Mattson, M. E.; Mazzacane, A.; Mazzanti, P.; McNulty, R.; Mehta, A.; Mehtala, P.; Mesropian, C.; Miao, T.; Mietlicki, D.; Mitra, A.; Miyake, H.; Moed, S.; Moggi, N.; Moon, C. S.; Moore, R.; Morello, M. J.; Mukherjee, A.; Muller, Th.; Murat, P.; Mussini, M.; Nachtman, J.; Nagai, Y.; Naganoma, J.; Nakano, I.; Napier, A.; Nett, J.; Neu, C.; Nigmanov, T.; Nodulman, L.; Noh, S. Y.; Norniella, O.; Oakes, L.; Oh, S. H.; Oh, Y. D.; Oksuzian, I.; Okusawa, T.; Orava, R.; Ortolan, L.; Pagliarone, C.; Palencia, E.; Palni, P.; Papadimitriou, V.; Parker, W.; Pauletta, G.; Paulini, M.; Paus, C.; Phillips, T. J.; Piacentino, G.; Pianori, E.; Pilot, J.; Pitts, K.; Plager, C.; Pondrom, L.; Poprocki, S.; Potamianos, K.; Prokoshin, F.; Pranko, A.; Ptohos, F.; Punzi, G.; Ranjan, N.; Redondo Fernández, I.; Renton, P.; Rescigno, M.; Riddick, T.; Rimondi, F.; Ristori, L.; Robson, A.; Rodriguez, T.; Rolli, S.; Ronzani, M.; Roser, R.; Rosner, J. L.; Ruffini, F.; Ruiz, A.; Russ, J.; Rusu, V.; Safonov, A.; Sakumoto, W. K.; Sakurai, Y.; Santi, L.; Sato, K.; Saveliev, V.; Savoy-Navarro, A.; Schlabach, P.; Schmidt, E. E.; Schwarz, T.; Scodellaro, L.; Scuri, F.; Seidel, S.; Seiya, Y.; Semenov, A.; Sforza, F.; Shalhout, S. Z.; Shears, T.; Shepard, P. F.; Shimojima, M.; Shochet, M.; Shreyber-Tecker, I.; Simonenko, A.; Sinervo, P.; Sliwa, K.; Smith, J. R.; Snider, F. D.; Sorin, V.; Song, H.; Stancari, M.; Denis, R. St.; Stelzer, B.; Stelzer-Chilton, O.; Stentz, D.; Strologas, J.; Sudo, Y.; Sukhanov, A.; Suslov, I.; Takemasa, K.; Takeuchi, Y.; Tang, J.; Tecchio, M.; Teng, P. K.; Thom, J.; Thomson, E.; Thukral, V.; Toback, D.; Tokar, S.; Tollefson, K.; Tomura, T.; Tonelli, D.; Torre, S.; Torretta, D.; Totaro, P.; Trovato, M.; Ukegawa, F.; Uozumi, S.; Vázquez, F.; Velev, G.; Vellidis, C.; Vernieri, C.; Vidal, M.; Vilar, R.; Vizán, J.; Vogel, M.; Volpi, G.; Wagner, P.; Wallny, R.; Wang, S. M.; Warburton, A.; Waters, D.; Wester, W. C.; Whiteson, D.; Wicklund, A. B.; Wilbur, S.; Williams, H. H.; Wilson, J. S.; Wilson, P.; Winer, B. L.; Wittich, P.; Wolbers, S.; Wolfe, H.; Wright, T.; Wu, X.; Wu, Z.; Yamamoto, K.; Yamato, D.; Yang, T.; Yang, U. K.; Yang, Y. C.; Yao, W.-M.; Yeh, G. P.; Yi, K.; Yoh, J.; Yorita, K.; Yoshida, T.; Yu, G. B.; Yu, I.; Zanetti, A. M.; Zeng, Y.; Zhou, C.; Zucchelli, S.

    2013-07-18

    We present a search for the pair production of a narrow nonstandard-model strongly interacting particle that decays to a pair of quarks or gluons, leading to a final state with four hadronic jets. We consider both nonresonant production via an intermediate gluon as well as resonant production via a distinct nonstandard-model intermediate strongly interacting particle. We use data collected by the CDF experiment in proton-antiproton collisions at √s=1.96 TeV corresponding to an integrated luminosity of 6.6 fb⁻¹. We find the data to be consistent with nonresonant production. We report limits on σ(pp̄→jjjj) as a function of the masses of the hypothetical intermediate particles. Upper limits on the production cross sections for nonstandard-model particles in several resonant and nonresonant processes are also derived.

  17. Search for Pair Production of Strongly Interacting Particles Decaying to Pairs of Jets in pp̄ Collisions at √s=1.96 TeV

    DOE PAGES

    Aaltonen, T.; Albin, E.; Amerio, S.; ...

    2013-07-18

    We present a search for the pair production of a narrow nonstandard-model strongly interacting particle that decays to a pair of quarks or gluons, leading to a final state with four hadronic jets. We consider both nonresonant production via an intermediate gluon as well as resonant production via a distinct nonstandard-model intermediate strongly interacting particle. We use data collected by the CDF experiment in proton-antiproton collisions at √s=1.96 TeV corresponding to an integrated luminosity of 6.6 fb⁻¹. We find the data to be consistent with nonresonant production. We report limits on σ(pp̄→jjjj) as a function of the masses of themore » hypothetical intermediate particles. Upper limits on the production cross sections for nonstandard-model particles in several resonant and nonresonant processes are also derived.« less

  18. Investigation of the gravitational interaction between the components of the galaxy pairs Arp 242, CPG 165, and CPG 410

    NASA Astrophysics Data System (ADS)

    Ali, Gamal B.; Tawfeek, Amira A.; Amin, Magdy Y.

    2015-12-01

    In this paper the effect of interaction between the components of the galaxy pairs Arp 242, CPG 165, and CPG 410 on the symmetry of their morphologies and structures is studied by applying the technique of surface photometry. For each component of each pair we present the isophotal contours, profiles of surface brightness (SB), major-axis position angle (PA), and isophotal center-shift. The present analysis is done using the r- and i-band images from the Sloan Digital Sky Survey (SDSS) observation. It is found that the position angle and the isophotal center shift are strongly affected by the state of interaction between the components of the pairs.

  19. Modeling the Dynamics of Interacting Galaxy Pairs - Testing Identikit Using GADGET SPH Simulations

    NASA Astrophysics Data System (ADS)

    Mortazavi, S. Alireza; Lotz, Jennifer; Barnes, Joshua E.

    2015-01-01

    We develop and test an automated technique to model the dynamics of interacting galaxy pairs. We use Identikit (Barnes & Hibbard 2009; Barnes 2011) as a tool for modeling and matching the morphology and kinematics of the interacting pairs of similar-size galaxies. In order to reduce the effect of subjective human interference, we automate the selection of phase-space regions used to match simulations to data, and we explore how selection of these regions affects the random uncertainties of parameters in the best-fit model. In this work, we used an independent set of GADGET SPH simulations as input data, so we determined the systematic bias in the measured encounter parameters based on the known initial conditions of these simulations. We tested both cold gas and young stellar components in the GADGET simulations to explore the effect of choosing HI vs. Hα as the line of sight velocity tracer. We found that we can group the results into tests with good, fair, and poor convergence based on the distribution of parameters of models close enough to the best-fit model. For tests with good and fair convergence, we ruled out large fractions of parameter space and recovered merger stage, eccentricity, viewing angle, and pericentric distance within 2σ of the correct value. All of tests on gaseous component of prograde systems had either good or fair convergence. Retrograde systems and most of tests on young stars had poor convergence and may require constraints from regions other than the tidal tails. In this work we also present WIYN SparsePak IFU data for a few interacting galaxies, and we show the result of applying our method on this data set.

  20. Coulomb gauge ghost propagator and the Coulomb form factor

    NASA Astrophysics Data System (ADS)

    Quandt, M.; Burgio, G.; Chimchinda, S.; Reinhardt, H.

    The ghost propagator and the Coulomb potential are evaluated in Coulomb gauge on the lattice, using an improved gauge fixing scheme which includes the residual symmetry. This setting has been shown to be essential in order to explain the scaling violations in the instantaneous gluon propagator. We find that both the ghost propagator and the Coulomb potential are insensitive to the Gribov problem or the details of the residual gauge fixing, even if the Coulomb potential is evaluated from the A0 -propagator instead of the Coulomb kernel. In particular, no signs of scaling violations could be found in either quantity, at least to well below the numerical accuracy where these violations were visible for the gluon propagator. The Coulomb potential from the A0 -propagator is shown to be in qualitative agreement with the (formally equivalent) expression evaluated from the Coulomb kernel.

  1. Three-body Coulomb continuum problem

    NASA Astrophysics Data System (ADS)

    Berakdar, J.; Briggs, J. S.

    1994-06-01

    A symmetric representation of the three-body Coulomb continuum wave function as a product of three two-body Coulomb wave functions is modified to allow for three-body effects whereby the Sommerfeld parameter describing the strength of interaction of any two particles is affected by the presence of the third particle. This approach gives excellent agreement with near-threshold absolute (e,2e) ionization cross sections. In particular a recently observed deep minimum in noncoplanar geometry is reproduced for the first time.

  2. DNA base dimers are stabilized by hydrogen-bonding interactions including non-Watson-Crick pairing near graphite surfaces.

    PubMed

    Shankar, Akshaya; Jagota, Anand; Mittal, Jeetain

    2012-10-11

    Single- and double-stranded DNA are increasingly being paired with surfaces and nanoparticles for numerous applications, such as sensing, imaging, and drug delivery. Unlike the majority of DNA structures in bulk that are stabilized by canonical Watson-Crick pairing between Ade-Thy and Gua-Cyt, those adsorbed on surfaces are often stabilized by noncanonical base pairing, quartet formation, and base-surface stacking. Not much is known about these kinds of interactions. To build an understanding of the role of non-Watson-Crick pairing on DNA behavior near surfaces, one requires basic information on DNA base pair stacking and hydrogen-bonding interactions. All-atom molecular simulations of DNA bases in two cases--in bulk water and strongly adsorbed on a graphite surface--are conducted to study the relative strengths of stacking and hydrogen bond interactions for each of the 10 possible combinations of base pairs. The key information obtained from these simulations is the free energy as a function of distance between two bases in a pair. We find that stacking interactions exert the dominant influence on the stability of DNA base pairs in bulk water as expected. The strength of stability for these stacking interactions is found to decrease in the order Gua-Gua > Ade-Gua > Ade-Ade > Gua-Thy > Gua-Cyt > Ade-Thy > Ade-Cyt > Thy-Thy > Cyt-Thy > Cyt-Cyt. On the other hand, mutual interactions of surface-adsorbed base pairs are stabilized mostly by hydrogen-bonding interactions in the order Gua-Cyt > Ade-Gua > Ade-Thy > Ade-Ade > Cyt-Thy > Gua-Gua > Cyt-Cyt > Ade-Cyt > Thy-Thy > Gua-Thy. Interestingly, several non-Watson-Crick base pairings, which are commonly ignored, have similar stabilization free energies due to interbase hydrogen bonding as Watson-Crick pairs. This clearly highlights the importance of non-Watson-Crick base pairing in the development of secondary structures of oligonucleotides near surfaces.

  3. Enthalpy of interaction between coaggregating and non-coaggregating oral bacterial pairs--a microcalorimetric study.

    PubMed

    Postollec, Florence; Norde, Willem; van der Mei, Henny C; Busscher, Henk J

    2003-10-01

    Bacterial adhesion and coaggregation are involved in the development of oral biofilms, called dental plaque. Although various techniques have already been used to study different aspects of these bacterial interactions, microcalorimetry has not yet been applied. This paper describes how isothermal reaction calorimetry can be employed to determine the enthalpy of coaggregation between two oral bacterial pairs. For most biological processes, the enthalpy tends to reach a minimum value, reflecting the most stable state, which is directly related to the heat content of the system. The calorimeter consists of four measuring units where reaction ampoules are filled with 1.5 ml of an Actinomyces naeslundii 147 suspension, while reference ampoules are filled with buffer only. After equilibration at 25 degrees C, 80 microl of a streptococcal suspension was titrated into the reaction ampoules. To study possible saturation of the binding sites on the actinomyces surface, three consecutive injections with streptococcal suspensions were done. Following each injection, a 20-microl aliquot was taken from the ampoule kept outside the calorimeter and the number of free (S(f)) and bound (S(b)) streptococci was determined microscopically. Experiments were carried out with a coaggregating streptococcal strain (Streptococcus oralis J22) and a non-coaggregating strain (Streptococcus sanguis PK1889), serving as a control. The coaggregation enthalpy was exothermic, that is, heat was released in the reaction ampoule upon coaggregation and the heat released by the coaggregating pair minus the heat released by the non-coaggregating pair yielded a coaggregation enthalpy of -0.015 x 10(-6) mJ/bound streptococcus for the first injection. Upon consecutive injections, the coaggregation enthalpy decreased to -0.0004 x 10(-6) mJ/bound streptococcus. Comparison with enthalpy changes reported for lectin-carbohydrate binding suggests that a huge number of binding sites are involved in the formation of

  4. Combinatorial transcriptional interaction within the Cardiac Neural Crest: a pair of HANDs in heart formation

    PubMed Central

    Firulli, Anthony B.; Conway, Simon J.

    2008-01-01

    The cardiac neural crest migrate from rostral dorsal neural folds and populate the branchial arches, which directly contribute to cardiac-outflow structures. Although neural crest cell specification is associated with a number of morphogenic factors, little is understood about the mechanisms by which transcription factors actually implement the transcriptional programs that dictate cell migration and later the differentiation into the proper cell types within the heart. It is clear from genetic evidence that members of the paired box family and basic helix-loop-helix (bHLH) transcription factors from the twist family of proteins are expressed in and play an important function in cardiac neural crest specification and differentiation. Interestingly, both paired box and bHLH factors can function as dimers and in the case of twist family bHLH factors partner choice can clearly dictate a change in transcriptional program. The focus of this review is to consider the role that the protein-protein interactions of these transcription factors may play determining cardiac neural crest specification and differentiation and how genetic alteration of transcription factor stoichiometry within the cell may reflect more than a simple null event. PMID:15269889

  5. Kinetics and fracture resistance of lithiated silicon nanostructure pairs controlled by their mechanical interaction

    DOE PAGES

    Lee, Seok Woo; Lee, Hyun -Wook; Ryu, Ill; ...

    2015-06-26

    Following an explosion of studies of silicon as a negative electrode for Li-ion batteries, the anomalous volumetric changes and fracture of lithiated single Si particles have attracted significant attention in various fields, including mechanics. However, in real batteries, lithiation occurs simultaneously in clusters of Si in a confined medium. Hence, understanding how the individual Si structures interact during lithiation in a closed space is necessary. Here, we demonstrate physical and mechanical interactions of swelling Si structures during lithiation using well-defined Si nanopillar pairs. Ex situ SEM and in situ TEM studies reveal that compressive stresses change the reaction kinetics somore » that preferential lithiation occurs at free surfaces when the pillars are mechanically clamped. Such mechanical interactions enhance the fracture resistance of lithiated Si by lessening the tensile stress concentrations in Si structures. Lastly, this study will contribute to improved design of Si structures at the electrode level for high-performance Li-ion batteries.« less

  6. Kinetics and fracture resistance of lithiated silicon nanostructure pairs controlled by their mechanical interaction

    SciTech Connect

    Lee, Seok Woo; Lee, Hyun-Wook; Ryu, Ill; Nix, William D.; Gao, Huajian; Cui, Yi; /Stanford U., Materials Sci. Dept. /SLAC

    2015-06-01

    Following an explosion of studies of silicon as a negative electrode for Li-ion batteries, the anomalous volumetric changes and fracture of lithiated single Si particles have attracted significant attention in various fields, including mechanics. However, in real batteries, lithiation occurs simultaneously in clusters of Si in a confined medium. Hence, understanding how the individual Si structures interact during lithiation in a closed space is necessary. Herein, we demonstrate physical/mechanical interactions of swelling Si structures during lithiation using well-defined Si nanopillar pairs. Ex situ SEM and in situ TEM studies reveal that compressive stresses change the reaction kinetics so that preferential lithiation occurs at free surfaces when the pillars are mechanically clamped. Such mechanical interactions enhance the fracture resistance of This material is based upon work supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering, under Contract No. DE-AC02-76SF00515. SLAC-PUB-16300 2 lithiated Si by lessening the tensile stress concentrations in Si structures. This study will contribute to improved design of Si structures at the electrode level for high performance Li-ion batteries.

  7. Delayed response of a fermion pair condensate to a modulation of the interaction strength

    NASA Astrophysics Data System (ADS)

    Plata, J.

    2009-09-01

    The effect of a sinusoidal modulation of the interaction strength on a fermion pair condensate is analytically studied. The system is described by a generalization of the coupled fermion-boson model that incorporates a time-dependent intermode coupling induced via a magnetic Feshbach resonance. Nontrivial effects are shown to emerge depending on the relative magnitude of the modulation period and the relaxation time of the condensate. Specifically, a nonadiabatic modulation drives the system out of thermal equilibrium: the external field induces a variation of the quasiparticle energies, and, in turn, a disequilibrium of the associated populations. The subsequent relaxation process is studied and an analytical description of the gap dynamics is obtained. Recent experimental findings are explained: the delay observed in the response to the applied field is understood as a temperature effect linked to the condensate relaxation time.

  8. The influence of intramolecular sulfur-lone pair interactions on small-molecule drug design and receptor binding.

    PubMed

    Hudson, B M; Nguyen, E; Tantillo, D J

    2016-04-28

    Sulfur-lone pair interactions are important conformational control elements in sulfur-containing heterocycles that abound in pharmaceuticals, natural products, agrochemicals, polymers and other important classes of organic molecules. Nonetheless, the role of intramolecular sulfur-lone pair interactions in the binding of small molecules to receptors is often overlooked. Here we analyze the magnitudes and origins of these interactions for a variety of biologically relevant small molecules using quantum chemical and automated docking calculations. In most cases examined in this study, the lowest energy conformation of the small molecule displays a sulfur-lone pair close contact. However, docking studies, both published and new, often predict that conformations without sulfur-lone pair contacts have the best binding affinity for their respective receptors. This is a serious problem. Since many of these predicted bound conformations are not actually energetically accessible, pursuing design (e.g., drug design) around these binding modes necessarily will lead, serendipity aside, to dead end designs. Our results constitute a caution that one best not neglect these interactions when predicting the binding affinities of potential ligands (drugs or not) for hosts (enzymes, receptors, DNA, RNA, synthetic hosts). Moreover, a better understanding and awareness of sulfur-lone pair interactions should facilitate the rational modulation of host-guest interactions involving sulfur-containing molecules.

  9. Temperature-Dependent Ellipsometry Measurements of Partial Coulomb Energy in Superconducting Cuprates

    NASA Astrophysics Data System (ADS)

    Levallois, J.; Tran, M. K.; Pouliot, D.; Presura, C. N.; Greene, L. H.; Eckstein, J. N.; Uccelli, J.; Giannini, E.; Gu, G. D.; Leggett, A. J.; van der Marel, D.

    2016-07-01

    We performed an experimental study of the temperature and doping dependence of the energy-loss function of the bilayer and trilayer bismuth cuprates family. The primary aim is to obtain information on the energy stored in the Coulomb interaction between the conduction electrons, on the temperature dependence thereof, and on the change of Coulomb interaction when Cooper pairs are formed. We performed temperature-dependent ellipsometry measurements on several Bi2 Sr2 CaCu2 O8 -x single crystals: underdoped with Tc=60 , 70, and 83 K; optimally doped with Tc=91 K ; overdoped with Tc=84 , 81, 70, and 58 K; as well as optimally doped Bi2 Sr2 Ca2 Cu3 O10 +x with Tc=110 K . Our first observation is that, as the temperature drops through Tc, the loss function in the range up to 2 eV displays a change of temperature dependence as compared to the temperature dependence in the normal state. This effect at—or close to—Tc depends strongly on doping, with a sign change for weak overdoping. The size of the observed change in Coulomb energy, using an extrapolation with reasonable assumptions about its q dependence, is about the same size as the condensation energy that has been measured in these compounds. Our results therefore lend support to the notion that the Coulomb energy is an important factor for stabilizing the superconducting phase. Because of the restriction to small momentum, our observations do not exclude a possible significant contribution to the condensation energy of the Coulomb energy associated with the region of q around (π ,π ).

  10. Coulomb drag between helical Luttinger liquids

    NASA Astrophysics Data System (ADS)

    Kainaris, N.; Gornyi, I. V.; Levchenko, A.; Polyakov, D. G.

    2017-01-01

    We theoretically study Coulomb drag between two helical edges with broken spin-rotational symmetry, such as would occur in two capacitively coupled quantum spin Hall insulators. For the helical edges, Coulomb drag is particularly interesting because it specifically probes the inelastic interactions that break the conductance quantization for a single edge. Using the kinetic equation formalism, supplemented by bosonization, we find that the drag resistivity ρD exhibits a nonmonotonic dependence on the temperature T . In the limit of low T ,ρD vanishes with decreasing T as a power law if intraedge interactions are not too strong. This is in stark contrast to Coulomb drag in conventional quantum wires, where ρD diverges at T →0 irrespective of the strength of repulsive interactions. Another unusual property of Coulomb drag between the helical edges concerns higher T for which, unlike in the Luttinger liquid model, drag is mediated by plasmons. The special type of plasmon-mediated drag can be viewed as a distinguishing feature of the helical liquid—because it requires peculiar umklapp scattering only available in the presence of a Dirac point in the electron spectrum.

  11. Ultranarrow resonance in Coulomb drag between quantum wires at coinciding densities

    NASA Astrophysics Data System (ADS)

    Dmitriev, A. P.; Gornyi, I. V.; Polyakov, D. G.

    2016-08-01

    We investigate the influence of the chemical potential mismatch Δ (different electron densities) on Coulomb drag between two parallel ballistic quantum wires. For pair collisions, the drag resistivity ρD(Δ ) shows a peculiar anomaly at Δ =0 with ρD being finite at Δ =0 and vanishing at any nonzero Δ . The "bodyless" resonance in ρD(Δ ) at zero Δ is only broadened by processes of multiparticle scattering. We analyze Coulomb drag for finite Δ in the presence of both two- and three-particle scattering within the kinetic equation framework, focusing on a Fokker-Planck picture of the interaction-induced diffusion in momentum space of the double-wire system. We describe the dependence of ρD on Δ for both weak and strong intrawire equilibration due to three-particle scattering.

  12. Pair-correlation properties and momentum distribution of finite number of interacting trapped bosons in three dimensions

    SciTech Connect

    Biswas, Anindya; Das, Tapan Kumar; Chakrabarti, Barnali

    2010-09-14

    We study the ground state pair-correlation properties of a weakly interacting trapped Bose gas in three dimensions by using a correlated many-body method. The use of the van der Waals interaction potential and an external trapping potential shows realistic features. We also test the validity of shape-independent approximation in the calculation of correlation properties.

  13. Photofragmentation, state interaction, and energetics of Rydberg and ion-pair states: Resonance enhanced multiphoton ionization of HI

    SciTech Connect

    Hróðmarsson, Helgi Rafn; Wang, Huasheng; Kvaran, Ágúst

    2014-06-28

    Mass resolved resonance enhanced multiphoton ionization data for hydrogen iodide (HI), for two-photon resonance excitation to Rydberg and ion-pair states in the 69 600–72 400 cm{sup −1} region were recorded and analyzed. Spectral perturbations due to homogeneous and heterogeneous interactions between Rydberg and ion-pair states, showing as deformations in line-positions, line-intensities, and line-widths, were focused on. Parameters relevant to photodissociation processes, state interaction strengths and spectroscopic parameters for deperturbed states were derived. Overall interaction and dynamical schemes to describe the observations are proposed.

  14. PREFACE: Strongly Coupled Coulomb Systems Strongly Coupled Coulomb Systems

    NASA Astrophysics Data System (ADS)

    Neilson, David; Senatore, Gaetano

    2009-05-01

    This special issue contains papers presented at the International Conference on Strongly Coupled Coulomb Systems (SCCS), held from 29 July-2 August 2008 at the University of Camerino. Camerino is an ancient hill-top town located in the Apennine mountains of Italy, 200 kilometres northeast of Rome, with a university dating back to 1336. The Camerino conference was the 11th in a series which started in 1977: 1977: Orleans-la-Source, France, as a NATO Advanced Study Institute on Strongly Coupled Plasmas (hosted by Marc Feix and Gabor J Kalman) 1982: Les Houches, France (hosted by Marc Baus and Jean-Pierre Hansen) 1986: Santa Cruz, California, USA (hosted by Forrest J Rogers and Hugh E DeWitt) 1989: Tokyo, Japan (hosted by Setsuo Ichimaru) 1992: Rochester, New York, USA (hosted by Hugh M Van Horn and Setsuo Ichimaru) 1995: Binz, Germany (hosted by Wolf Dietrich Kraeft and Manfred Schlanges) 1997: Boston, Massachusetts, USA (hosted by Gabor J Kalman) 1999: St Malo, France (hosted by Claude Deutsch and Bernard Jancovici) 2002: Santa Fe, New Mexico, USA (hosted by John F Benage and Michael S Murillo) 2005: Moscow, Russia (hosted by Vladimir E Fortov and Vladimir Vorob'ev). The name of the series was changed in 1996 from Strongly Coupled Plasmas to Strongly Coupled Coulomb Systems to reflect a wider range of topics. 'Strongly Coupled Coulomb Systems' encompasses diverse many-body systems and physical conditions. The purpose of the conferences is to provide a regular international forum for the presentation and discussion of research achievements and ideas relating to a variety of plasma, liquid and condensed matter systems that are dominated by strong Coulomb interactions between their constituents. Each meeting has seen an evolution of topics and emphases that have followed new discoveries and new techniques. The field has continued to see new experimental tools and access to new strongly coupled conditions, most recently in the areas of warm matter, dusty plasmas

  15. Analyses of interactions among pair-rule genes and the gap gene Krüppel in Bombyx segmentation.

    PubMed

    Nakao, Hajime

    2015-09-01

    In the short-germ insect Tribolium, a pair-rule gene circuit consisting of the Tribolium homologs of even-skipped, runt, and odd-skipped (Tc-eve, Tc-run and Tc-odd, respectively) has been implicated in segment formation. To examine the application of the model to other taxa, I studied the expression and function of pair-rule genes in Bombyx mori, together with a Bombyx homolog of Krüppel (Bm-Kr), a known gap gene. Knockdown embryos of Bombyx homologs of eve, run and odd (Bm-eve, Bm-run and Bm-odd) exhibited asegmental phenotypes similar to those of Tribolium knockdowns. However, pair-rule gene interactions were similar to those of both Tribolium and Drosophila, which, different from Tribolium, shows a hierarchical segmentation mode. Additionally, the Bm-odd expression pattern shares characteristics with those of Drosophila pair-rule genes that receive upstream regulatory input. On the other hand, Bm-Kr knockdowns exhibited a large posterior segment deletion as observed in short-germ insects. However, a detailed analysis of these embryos indicated that Bm-Kr modulates expression of pair-rule genes like in Drosophila, although the mechanisms appear to be different. This suggested hierarchical interactions between Bm-Kr and pair-rule genes. Based on these results, I concluded that the pair-rule gene circuit model that describes Tribolium development is not applicable to Bombyx.

  16. 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.

  17. Semiclassical Coulomb field

    SciTech Connect

    Polonyi, J.

    2008-06-15

    The contribution of different modes of the Coulomb field to decoherence and to the dynamical breakdown of the time reversal invariance is calculated in the one-loop approximation for nonrelativistic electron gas. The dominant contribution was found to come from the usual collective modes in the plasma, namely, the zero-sound and the plasmon oscillations. The length scale of the quantum-classical transition is found to be close to the Thomas-Fermi screening length. It is argued that the extension of these modes to the whole Fock space yields optimal pointer states.

  18. Role of electronic correlation in high-low temperature phase transition of hexagonal nickel sulfide: a comparative density functional theory study with and without correction for on-site Coulomb interaction.

    PubMed

    Zhang, Wei-Bing; Li, Jie; Tang, Bi-Yu

    2013-06-28

    The structural, electronic, magnetic, and elastic properties of hexagonal nickel sulfide (NiS) have been investigated comparatively by Density Functional theory (DFT) and DFT plus correction for on-site Coulomb interaction (DFT+U), in which two different exchange correlation functionals local density approximations (LDA) and general gradient approximations (GGA) in the form of Perdew-Burke-Ernzerhof (PBE) are used. Our results indicate LDA and PBE methods predict hexagonal NiS to be a paramagnetic metal whereas LDA(PBE)+U calculations with reasonable on-site Coulomb interaction energy give the antiferromagnetic insulating state of low temperature hexagonal NiS successfully. Meanwhile, compared with LDA(PBE) results, LDA(PBE)+U methods give larger lattice parameters, crystal volume, and shear constant c44, consistent with the experimental picture during high-low temperature phase transition of hexagonal NiS, in which an increase of the shear constant c44 and lattice parameters were found in the low-temperature antiferromagnetic phase. The present DFT and DFT+U calculations provide a reasonable description for the properties of high temperature and low temperature hexagonal NiS respectively, which indicates that electronic correlation is responsible for this high-low temperature phase transition.

  19. Excitonic pairing and insulating transition in two-dimensional semi-Dirac semimetals

    NASA Astrophysics Data System (ADS)

    Wang, Jing-Rong; Liu, Guo-Zhu; Zhang, Chang-Jin

    2017-02-01

    A sufficiently strong long-range Coulomb interaction can induce excitonic pairing in gapless Dirac semimetals, which generates a finite gap and drives the semimetal-insulator quantum phase transition. This phenomenon is in close analogy to dynamical chiral symmetry breaking in high-energy physics. In most realistic Dirac semimetals, including suspended graphene, the Coulomb interaction is too weak to open an excitonic gap. The Coulomb interaction plays a more important role at low energies in a two-dimensional semi-Dirac semimetal, in which the fermion spectrum is linear in one component of momenta and quadratic in the other, than a Dirac semimetal, and indeed leads to breakdown of Fermi liquid theory. We study dynamical excitonic gap generation in a two-dimensional semi-Dirac semimetal by solving the Dyson-Schwinger equation, and show that a moderately strong Coulomb interaction suffices to induce excitonic pairing. Additional short-range four-fermion coupling tends to promote excitonic pairing. Among the available semi-Dirac semimetals, we find that the TiO2/VO2 nanostructure provides a promising candidate for the realization of an excitonic insulator. We also apply the renormalization group method to analyze the strong coupling between the massless semi-Dirac fermions and the quantum critical fluctuation of the excitonic order parameter at the semimetal-insulator quantum critical point, and reveal non-Fermi liquid behaviors of semi-Dirac fermions.

  20. Circadian locomotor rhythms in the cricket, Gryllodes sigillatus. II. Interactions between bilaterally paired circadian pacemakers.

    PubMed

    Ushirogawa, H; Abe, Y; Tomioka, K

    1997-10-01

    The optic lobe is essential for circadian locomotor rhythms in the cricket, Gryllodes sigillatus. We examined potential interactions between the bilaterally paired optic lobes in circadian rhythm generation. When one optic lobe was removed, the free-running period of the locomotor rhythm slightly but significantly lengthened. When exposed to light-dark cycles (LD) with 26 hr period, intact and sham operated animals were clearly entrained to the light cycle, but a large number of animals receiving unilateral optic nerve severance showed rhythm dissociation. In the dissociation, two rhythmic components appeared; one was readily entrained to the given LD and the other free-ran with a period shorter than 24 hr, and activity was expressed only when they were inphase. The period of the free-running component was significantly longer than that of the animals with a single blinded pacemaker kept in LD13:13, suggesting that the pacemaker on the intact side had some influence on the blinded pacemaker even in the dissociated state. The ratio of animals with rhythm dissociation was greater with the lower light intensity of the LD. The results suggest that the bilaterally distributed pacemakers are only weakly coupled to one another but strongly suppress the activity driven by the partner pacemaker during their subjective day. The strong suppression of activity would be advantageous to keep a stable nocturnality for this cricket living indoors.

  1. Phase transitions of boron carbide: Pair interaction model of high carbon limit

    NASA Astrophysics Data System (ADS)

    Yao, Sanxi; Huhn, W. P.; Widom, M.

    2015-09-01

    Boron Carbide exhibits a broad composition range, implying a degree of intrinsic substitutional disorder. While the observed phase has rhombohedral symmetry (space group R 3 bar m), the enthalpy minimizing structure has lower, monoclinic, symmetry (space group Cm). The crystallographic primitive cell consists of a 12-atom icosahedron placed at the vertex of a rhombohedral lattice, together with a 3-atom chain along the 3-fold axis. In the limit of high carbon content, approaching 20% carbon, the icosahedra are usually of type B11 Cp, where the p indicates the carbon resides on a polar site, while the chains are of type C-B-C. We establish an atomic interaction model for this composition limit, fit to density functional theory total energies, that allows us to investigate the substitutional disorder using Monte Carlo simulations augmented by multiple histogram analysis. We find that the low temperature monoclinic Cm structure disorders through a pair of phase transitions, first via a 3-state Potts-like transition to space group R3m, then via an Ising-like transition to the experimentally observed R 3 bar m symmetry. The R3m and Cm phases are electrically polarized, while the high temperature R 3 bar m phase is nonpolar.

  2. Spin Correlations of Strongly Interacting Massive Fermion Pairs as a Test of Bell's Inequality

    SciTech Connect

    Sakai, H.; Saito, T.; Kuboki, H.; Sasano, M.; Yako, K.; Ikeda, T.; Itoh, K.; Kawabata, T.; Maeda, Y.; Suda, K.; Uesaka, T.; Matsui, N.; Satou, Y.; Rangacharyulu, C.; Sekiguchi, K.; Tamii, A.

    2006-10-13

    We report the results of the first-time test of the local hidden variable theories (Bell-Clauser-Horne-Shimony-Holt) involving strongly interacting pairs of massive spin 1/2 hadrons from the decay of short-lived ({tau}<10{sup -21}sec) {sup 2}He spin-singlet state, populated in the nuclear reaction {sup 2}H+{sup 1}H{yields}{sup 2}He+n. The novel features of this experiment are (a) the use of an 'event body' detector of nearly 100% efficiency to prepare an unbiased sample and (b) a focal-plane polarimeter of full 2{pi} sr acceptance with a random 'post selection' of the reference axes. The spin-correlation function is deduced to be S{sub exp}({pi}/4)=2.83{+-}0.24{sub stat}{+-}0.07{sub sys}. This result is in agreement with nonlocal quantum mechanical prediction and it violates the Bell-CHSH inequality of vertical bar S vertical bar{<=}2 at a confidence level of 99.3%.

  3. Interaction Energies and Dynamics of Acid–Base Pairs Isolated in Cavitands

    PubMed Central

    Purse, Byron W.; Butterfield, Sara M.; Ballester, Pablo; Shivanyuk, Alexander; Rebek, Julius

    2009-01-01

    The use of capsules and cavitands in physical organic chemistry is briefly reviewed, and their application to the study of salt bridges is introduced. Carboxylate/ammonium ion pairs are generated within an environment that more or less surrounds the functional groups within a synthetic fixed introverted solvent sphere. This is provided by cavitands that fold around amines and present them with a carboxylic acid function. Both organic and water-soluble versions were prepared, and their equilibrium affinities with quinuclidine bases were determined by NMR methods. The association constants range from approximately 103 M−1 in water to more than 105 M−1 in organic solvents. Studies of nitrogen inversion and tumbling of [2.2.2]-diazabicyclooctane within the introverted acids also illustrate the strength of the acid–base interactions. The barriers to in–out exchange of several amine guests were determined to be in the range from 15 to 24 kcal mol−1. Some parallels with enzymes are drawn: the receptor folds around the guest species; presents them with inwardly directed functionality; and provides a generally hydrophobic environment and a periphery of secondary amide bonds. PMID:18672933

  4. Pair interaction lattice gas simulations: Flow past obstacles in two and three dimensions

    SciTech Connect

    Vogeler, A.; Wolf-Gladrow, D.A. )

    1993-04-01

    Apart from the FCHC (face-centered hypercube), Nasilowski's pair interaction lattice gas (PI) is the only known lattice gas automaton for three-dimensional hydrodynamic simulations. Unfortunately, the viscosity of PI is not isotropic. In order to determine the degree anisotropy, the authors derive fluid dynamic equations for the regime of compressible viscid flow. From relaxation measurements of waves propagating in various directions they compute the physically relevant dissipation coefficients and compare their results with theoretical predictions. Although PI shows a high degree of anisotropy, they define the mean value of the dissipation tensor as effective shear viscosity. Using this value of v[sub eff][sup 2D] = 0.35, two-dimensional simulations of flow past a cylinder yield drag coefficients in quantitative agreement with wind tunnel measurements over a range of Reynolds numbers of 5-50. Three-dimensional simulations of flow past a sphere yield qualitative agreement with various references. A fit of the results to a semi-empirical curve provides an effective value of v[sub eff][sup 2D] = 0.21 for a range of Reynolds numbers from 0.19 to 40. In order to check for finite-size effects, the authors measured the mean free path [lambda] and computed the Knudsen numbers. They obtained [lambda] [approx]1 lattice unit, corresponding to Kn = 0.01 (2D) and Kn = 0.1 (3D). They found no significant finite-size effects. 44 refs., 10 figs.

  5. Traceable Coulomb blockade thermometry

    NASA Astrophysics Data System (ADS)

    Hahtela, O.; Mykkänen, E.; Kemppinen, A.; Meschke, M.; Prunnila, M.; Gunnarsson, D.; Roschier, L.; Penttilä, J.; Pekola, J.

    2017-02-01

    We present a measurement and analysis scheme for determining traceable thermodynamic temperature at cryogenic temperatures using Coulomb blockade thermometry. The uncertainty of the electrical measurement is improved by utilizing two sampling digital voltmeters instead of the traditional lock-in technique. The remaining uncertainty is dominated by that of the numerical analysis of the measurement data. Two analysis methods are demonstrated: numerical fitting of the full conductance curve and measuring the height of the conductance dip. The complete uncertainty analysis shows that using either analysis method the relative combined standard uncertainty (k  =  1) in determining the thermodynamic temperature in the temperature range from 20 mK to 200 mK is below 0.5%. In this temperature range, both analysis methods produced temperature estimates that deviated from 0.39% to 0.67% from the reference temperatures provided by a superconducting reference point device calibrated against the Provisional Low Temperature Scale of 2000.

  6. The Effects of Thinking Aloud Pair Problem Solving on High School Students' Chemistry Problem-Solving Performance and Verbal Interactions

    ERIC Educational Resources Information Center

    Jeon, Kyungmoon; Huffman, Douglas; Noh, Taehee

    2005-01-01

    A problem solving strategy, Thinking Aloud Pair Problem Solving (TAPPS), developed by Arthur Whimbey to help students monitor and understand their own thought process is presented. The TAPPS strategy encouraged the students interact verbally with each other to solve chemistry problems and improve the achievements in chemistry.

  7. Energies of Screened Coulomb Potentials.

    ERIC Educational Resources Information Center

    Lai, C. S.

    1979-01-01

    This article shows that, by applying the Hellman-Feynman theorem alone to screened Coulomb potentials, the first four coefficients in the energy series in powers of the perturbation parameter can be obtained from the unperturbed Coulomb system. (Author/HM)

  8. PREFACE: Strongly Coupled Coulomb Systems

    NASA Astrophysics Data System (ADS)

    Fortov, Vladimir E.; Golden, Kenneth I.; Norman, Genri E.

    2006-04-01

    This special issue contains papers presented at the International Conference on Strongly Coupled Coulomb Systems (SCCS) which was held during the week of 20 24 June 2005 in Moscow, Russia. The Moscow conference was the tenth in a series of conferences. The previous conferences were organized as follows. 1977: Orleans-la-Source, France, as a NATO Advanced Study Institute on Strongly Coupled Plasmas (organized by Marc Feix and Gabor J Kalman) 1982: Les Houches, France (organized by Marc Baus and Jean-Pierre Hansen) 1986: Santa Cruz, California, USA (hosted by Forrest J Rogers and Hugh E DeWitt) 1989: Tokyo, Japan (hosted by Setsuo Ichimaru) 1992: Rochester, NY, USA (hosted by Hugh M Van Horn and Setsuo Ichimaru) 1995: Binz, Germany (hosted by Wolf Dietrich Kraeft and Manfred Schlanges) 1997: Boston, Massachusetts, USA (hosted by Gabor J Kalman) 1999: St Malo, France (hosted by Claude Deutsch and Bernard Jancovici) 2002: Santa Fe, New Mexico, USA (hosted by John F Benage and Michael S Murillo) After 1995 the name of the series was changed from `Strongly Coupled Plasmas' to the present name in order to extend the topics of the conferences. The planned frequency for the future is once every three years. The purpose of these conferences is to provide an international forum for the presentation and discussion of research accomplishments and ideas relating to a variety of plasma liquid and condensed matter systems, dominated by strong Coulomb interactions between their constituents. Strongly coupled Coulomb systems encompass diverse many-body systems and physical conditions. Each meeting has seen an evolution of topics and emphasis as new discoveries and new methods appear. This year, sessions were organized for invited presentations and posters on dense plasmas and warm matter, astrophysics and dense hydrogen, non-neutral and ultracold plasmas, dusty plasmas, condensed matter 2D and layered charged-particle systems, Coulomb liquids, and statistical theory of SCCS. Within

  9. Canonical Watson-Crick base pair interactions in π* type triplet states

    NASA Astrophysics Data System (ADS)

    Noguera, M.; Blancafort, L.; Sodupe, M.; Bertran, J.

    2006-03-01

    Ground state and triplet π → π* states of canonical Watson-Crick base pairs have been studied at the B3LYP level of theory. Excited states were found to be localized at either of the monomers forming the base pair (guanine, cytosine, adenine and thymine), geometry relaxation of the excited base pair being similar to that occurring in the isolated nucleobase. For thymine and cytosine, triplet π → π* excitation produces a significant elongation of the C5-C6 bond whereas for guanine and adenine there is a significant increase of the N3-C2 bond and pyramidalization of the NH2 group. Adenine-thymine energy pairing remains almost unaffected by triplet excitation. However, for guanine-cytosine, with excitation localized at the guanine moiety, base pairing energy decreases about 5 kcal/mol due to pyramidalization of the amino group of guanine.

  10. Generalized oscillator strength and Coulomb excitation

    NASA Astrophysics Data System (ADS)

    Chidichimo, Marita C.; Thorsley, Michael D.

    2003-02-01

    Coulomb interaction is characterized by two nondimensional fundamental quantities: the Sommerfeld parameter η and the adiabaticity parameter ξ=ηf-ηi. In this different approach, we choose these variables to describe the behavior of the generalized oscillator strength (GOS). The expression we obtain is valid for scattering of electrons, positrons, and nuclei by arbitrary targets. We present asymptotic expansions, in the quantal and semiclassical approximation, of the electric dipole GOS.

  11. Dark Coulomb binding of heavy neutrinos of fourth family

    NASA Astrophysics Data System (ADS)

    Belotsky, K. M.; Esipova, E. A.; Khlopov, M. Yu.; Laletin, M. N.

    2015-11-01

    Direct dark matter searches put severe constraints on the weakly interacting massive particles (WIMPs). These constraints cause serious troubles for the model of stable neutrino of fourth generation with mass around 50GeV. Though the calculations of primordial abundance of these particles make them in the charge symmetric case a sparse subdominant component of the modern dark matter, their presence in the universe would exceed the current upper limits by several orders of the magnitude. However, if quarks and leptons of fourth generation possess their own Coulomb-like y-interaction, recombination of pairs of heavy neutrinos and antineutrinos and their annihilation in the “neutrinium” atoms can play important role in their cosmological evolution, reducing their modern abundance far below the experimental upper limits. The model of stable fourth generation assumes that the dominant part of dark matter is explained by excessive Ū antiquarks, forming (ŪŪŪ)-- charged clusters, bound with primordial helium in nuclear-interacting O-helium (OHe) dark atoms. The y charge conservation implies generation of the same excess of fourth generation neutrinos, potentially dangerous WIMP component of this scenario. We show that due to y-interaction recombination of fourth neutrinos with OHe hides these WIMPs from direct WIMP searches, leaving the negligible fraction of free neutrinos, what makes their existence compatible with the experimental constraints.

  12. Double quantum dot Cooper-pair splitter at finite couplings

    NASA Astrophysics Data System (ADS)

    Hussein, Robert; Jaurigue, Lina; Governale, Michele; Braggio, Alessandro

    2016-12-01

    We consider the subgap physics of a hybrid double-quantum dot Cooper-pair splitter with large single-level spacings, in the presence of tunneling between the dots and finite Coulomb intra- and interdot Coulomb repulsion. In the limit of a large superconducting gap, we treat the coupling of the dots to the superconductor exactly. We employ a generalized master-equation method, which easily yields currents, noise, and cross-correlators. In particular, for finite inter- and intradot Coulomb interaction, we investigate how the transport properties are determined by the interplay between local and nonlocal tunneling processes between the superconductor and the dots. We examine the effect of interdot tunneling on the particle-hole symmetry of the currents with and without spin-orbit interaction. We show that spin-orbit interaction in combination with finite Coulomb energy opens the possibility to control the nonlocal entanglement and its symmetry (singlet/triplet). We demonstrate that the generation of nonlocal entanglement can be achieved even without any direct nonlocal coupling to the superconducting lead.

  13. Coulomb blockade and Coulomb staircase behavior observed at room temperature

    NASA Astrophysics Data System (ADS)

    Uky Vivitasari, Pipit; Azuma, Yasuo; Sakamoto, Masanori; Teranishi, Toshiharu; Majima, Yutaka

    2017-02-01

    A single-electron transistor (SET) consists of source, drain, Coulomb island, and gate to modulate the number of electrons and control the current. For practical applications, it is important to operate a SET at room temperature. One proposal towards the ability to operate at room temperature is to decrease Coulomb island size down to a few nanometres. We investigate a SET using Sn-porphyrin (Sn-por) protected gold nanoparticles (AuNPs) with 1.4 nm in core diameter as a Coulomb island. The fabrication method of nanogap electrodes uses the combination of a top-down technique by electron beam lithography (EBL) and a bottom-up process through electroless gold plating (ELGP) as our group have described before. The electrical measurement was conducted at room temperature (300 K). From current–voltage (I d–V d) characteristics, we obtained clear Coulomb blockade phenomena together with a Coulomb staircase due to a Sn-por protected gold NP as a Coulomb island. Experimental results of I d–V d characteristics agree with a theoretical curve based on using the orthodox model. Clear dI d/dV d peaks are observed in the Coulomb staircase at 9 K which suggest the electron transports through excited energy levels of Au NPs. These results are a big step for obtaining SETs that can operate at room temperature.

  14. Character of the pair interaction in solid and gaseous H2

    NASA Technical Reports Server (NTRS)

    England, W.; Etters, R.; Raich, J.; Danilowicz, R.

    1974-01-01

    Existing theoretical H2 pair potentials are investigated. We develop a spherically symmetric potential applicable to solid H2. It yields a ground-state energy of -98.7 K (experimental values range from -93.5 to -101 K). Pressure-volume data are also in excellent agreement with experiment between 0 and 25 kbar. Second virial coefficients using this potential are consistently too low. When an anisotropic pair potential is used, agreement becomes very good.

  15. Electronic and thermoelectric properties of Ce{sub 3}Te{sub 4} and La{sub 3}Te{sub 4} computed with density functional theory with on-site Coulomb interaction correction

    SciTech Connect

    Vo, Trinh; Allmen, Paul von; Huang, Chen-Kuo; Ma, James; Bux, Sabah; Fleurial, Jean-Pierre

    2014-10-07

    The electronic properties and Seebeck coefficients of Ce{sub 3}Te{sub 4} and La{sub 3}Te{sub 4} are computed using Density Functional Theory with on-site Coulomb interaction correction. We found that the Seebeck coefficients of Ce{sub 3}Te{sub 4} and La{sub 3}Te{sub 4} are almost equal at temperatures larger than the Curie temperature of Ce{sub 3}Te{sub 4}, and in good agreement with the measurements reported by May et al. [Phys. Rev. B 86, 035135 (2012)]. At temperatures below the Curie temperature, the Seebeck coefficient of Ce{sub 3}Te{sub 4} increases due to the ferromagnetic ordering, which leads the f-electron of Ce to contribute to the Seebeck coefficient in the relevant range of electron concentration.

  16. General impossibility to 'prescribe' diffusion for a geminate pair in a central force field and peculiarities of geminate in ionic liquids.

    SciTech Connect

    Shkrob, I. A.

    2011-05-12

    Given the difficulty of obtaining analytical solutions for the diffusion of interacting geminate pairs of (ion) radicals in liquids, it is common, following the original treatment of Mozumder, to 'prescribe' this diffusion. A demonstration is given that such a prescription is impossible for any interaction potential other than the Coulomb potential. This demonstration suggests the inadequacy of this common approach to modeling geminate pair and spur dynamics in the largest emerging class of organic solvents: room-temperature ionic liquids.

  17. Pair plasma formation in the interaction of a thin plasma with ultra-intense counter-propagating lasers

    NASA Astrophysics Data System (ADS)

    Slade-Lowther, Cody

    2016-10-01

    Next-generation lasers (e.g. ELI) expect to reach peak intensities of 1023 Wcm-2. At such intensities, the electromagnetic field strength is sufficient for non-linear Quantum Electrodynamics effects to become important. The processes of non-linear Compton scattering and Breit-Wheeler Pair production become likely at intensities >=1023 Wcm-2, and have been predicted to lead to prolific pair and γ-ray production via electromagnetic cascades. We present results for the case of two counter-propagating circularly- polarized lasers of intensity I ∈ [1023 ,1025 ] Wcm24 interacting with a plasma of initial density n0 ∈ [1025 ,1035 ] via the Monte-Carlo- particle-in-cell code EPOCH. We show the maximum pair plasma density in I vs n0 space. We further discuss the variation within this space on the plasma characteristics, including laser absorption and field-particle energy distribution.

  18. Coulomb edge effects in graphene nanoribbons

    NASA Astrophysics Data System (ADS)

    Jaskolski, W.; Ayuela, A.

    2014-10-01

    Coulomb effects in graphene nanoribbons with arbitrary edges are investigated with the use of a mean-field Hubbard model. It was recently shown that chiral ribbons with minimal edges, characterized by the translation vector (n,m), have a similar structure of bands localized around the Fermi energy as pure zigzag ribbons (n-m,0). Here we show that these flat bands in both ribbon cases differ in detail due to the perturbation induced by armchair edge nodes. For chiral ribbons the edge bands split at the zone boundary, where the corresponding bands of (n-m,0) zigzag ribbons are degenerate. Coulomb interactions enhance strongly this splitting and at the same time they bring spin into play. We modify each edge keeping global sublattice balance to find that spin degeneracy can be partially lifted. The breaking of spin-degeneracy depends on the asymmetry between the edges and in some cases leads to spin-polarized currents.

  19. Coulomb crystallization of highly charged ions.

    PubMed

    Schmöger, L; Versolato, O O; Schwarz, M; Kohnen, M; Windberger, A; Piest, B; Feuchtenbeiner, S; Pedregosa-Gutierrez, J; Leopold, T; Micke, P; Hansen, A K; Baumann, T M; Drewsen, M; Ullrich, J; Schmidt, P O; López-Urrutia, J R Crespo

    2015-03-13

    Control over the motional degrees of freedom of atoms, ions, and molecules in a field-free environment enables unrivalled measurement accuracies but has yet to be applied to highly charged ions (HCIs), which are of particular interest to future atomic clock designs and searches for physics beyond the Standard Model. Here, we report on the Coulomb crystallization of HCIs (specifically (40)Ar(13+)) produced in an electron beam ion trap and retrapped in a cryogenic linear radiofrequency trap by means of sympathetic motional cooling through Coulomb interaction with a directly laser-cooled ensemble of Be(+) ions. We also demonstrate cooling of a single Ar(13+) ion by a single Be(+) ion-the prerequisite for quantum logic spectroscopy with a potential 10(-19) accuracy level. Achieving a seven-orders-of-magnitude decrease in HCI temperature starting at megakelvin down to the millikelvin range removes the major obstacle for HCI investigation with high-precision laser spectroscopy.

  20. Ship and satellite observations of chlorophyll stocks in interacting cyclone-anticyclone eddy pairs in the western Gulf of Mexico

    NASA Technical Reports Server (NTRS)

    Biggs, Douglas, C.; Mueller-Karger, Frank E.

    1994-01-01

    When anticyclonic eddies shed by the Loop Current of the Gulf of Mexico reach the western margin of the gulf, they influence the surface circulation over the continental slope and rise. Of particular interest is the generation of cyclone (cold-core)-anticyclone (warm-core) pairs when aging Loop Current eddies interact with the continental margin. In this paper we describe the physical and biological characteristics of these cyclone-anticyclone pairs. Our objective was to determine how eddy pairs affect the distribution of phytoplankton in the region and how satellite ocean color measurements are applicable to tracing of the eddies. We present shipboard data collected between 1980 and 1982 on the hydrography, chlorophyll stocks, and nutrient concentrations of eddy pairs in the western Gulf of Mexico and compare these data with coastal zone color scanner (CZCS) images collected during the time frame of the cruises. Surface pigment concentrations followed a seasonal cycle, with low concentrations (0.05-0.1 mg m(exp -3)) found within cyclones and anticyclones from April through early November and higher concentrations (greater than 0.1 mg(exp -3)) found in the winter. CZCS pigment concentrations were locally high in the flow confluence of cyclone-anticyclone pairs. The CZCS imagery shows that some cyclone-anticyclone geometries transport high-chlorophyll shelf water seaward at least 100-200 km off-shelf.

  1. Origin of dz2 orbital suppression of d-wave superconductive pairs in cuprate

    NASA Astrophysics Data System (ADS)

    Tang, Huai Bao; Li, Guang; Zhang, Hai Jun; Zuo, Xue Qin; Meng, Fan Ming; Liu, Da Yong

    2015-07-01

    Compared to Hg-cuprate, the origin that the dz2 orbital suppresses the d-wave superconductive (SC) pairs in La-cuprate is studied based on an effective two-orbital t-J-U model by using the Kotliar-Ruckenstein (KR) slave-boson technique. By analyzing the orbital-dependent electron distribution, it is elaborated that the double occupancy of dx2-y2 orbital, caused by the dz2 orbital mixture, should be responsible for the suppression of the d-wave SC pairs in La-cuprate. When the Coulomb interaction U increases, the ground state hosting the large double occupancy of dx2-y2 orbital in La-cuprate is stabilized by the localization of the carriers due to the Coulomb-blocking instead of reducing the double occupancy by the way of lowering of Coulomb potential energy. Therefore, it could be concluded that the mechanism that the double occupancy destructs against d-wave SC pairs is robust even if the strong Coulomb interaction exists in the La-based compounds.

  2. Mathematical analysis of endothelial sibling pair cell-cell interactions using time-lapse cinematography data.

    PubMed

    Brown, L M; Ryan, U S; Absher, M; Olazabal, B M

    1982-01-01

    The sibling pairs from two different endothelial cell cultures were analysed by time-lapse cinematography. It was shown that wounded and regular (low density seeded) cultures differed in the behaviour patterns of their siblings. The cultures differed most significantly in the minimum interdivision time (IDT) which was 27% lower for the wounded culture. In the wounded culture there was a greater correlation of IDT values between sibling pairs. IDT values recorded both for paired and for unpaired cells were shorter for the wounded than for the regular culture. The mean IDT for unpaired cells was longer than the mean IDT for paired cells in the regular culture. Thus paired cells in the regular culture, had shorter IDTs, but not as short as in the wounded culture. It was significant that in the wounded culture the first generation of siblings were very close (less than 150 microns apart) at division. Overall the behaviour differences between the two cultures resulted in a higher rate of increase in cell numbers, and thus faster repair, of the wounded monolayer.

  3. Pairing and unpairing electron densities in organic systems: two-electron three center through space and through bonds interactions.

    PubMed

    Lobayan, Rosana M; Bochicchio, Roberto C

    2014-05-07

    Two-electron three-center bonding interactions in organic ions like methonium (CH5(+)), ethonium (C2H7(+)), and protonated alkanes n - C4H11(+) isomers (butonium cations) are described and characterized within the theoretical framework of the topological analysis of the electron density decomposition into its effectively paired and unpaired contributions. These interactions manifest in some of this type of systems as a concentration of unpaired electron cloud around the bond paths, in contrast to the well known paradigmatic boron hydrids in which it is not only concentrated close to the atomic nucleus and the bond paths but out of them and over the region defined by the involved atoms as a whole. This result permits to propose an attempt of classification for these interactions based in such manifestations. In the first type, it is called as interactions through bonds and in the second type as interactions through space type.

  4. A general test for gene-environment interaction in sib pair-based association analysis of quantitative traits.

    PubMed

    van der Sluis, Sophie; Dolan, Conor V; Neale, Michael C; Posthuma, Danielle

    2008-07-01

    Several association studies support the hypothesis that genetic variants can modify the influence of environmental factors on behavioral outcomes, i.e., G x E interaction. The case-control design used in these studies is powerful, but population stratification with respect to allele frequencies can give rise to false positive or false negative associations. Stratification with respect to the environmental factors can lead to false positives or false negatives with respect to environmental main effects and G x E interaction effects as well. Here we present a model based on Fulker et al. (1999) and Purcell (2002) for the study of G x E interaction in family-based association designs, in which the effects of stratification can be controlled. Simulations illustrate the power to detect genetic and environmental main effects, and G x E interaction effects for the sib pair design. The power to detect interaction was studied in eight different situations, both with and without the presence of population stratification, and for categorical and continuous environmental factors. Results show that the power to detect genetic and environmental main effects, and G x E interaction effects, depends on the allele frequencies and the distribution of the environmental moderator. Admixture effects of realistic effect size lead only to very small stratification effects in the G x E component, so impractically large numbers of sib pairs are required to detect such stratification.

  5. Importance of the ion-pair interactions in the OPEP coarse-grained force field: parametrization and validation.

    PubMed

    Sterpone, Fabio; Nguyen, Phuong H; Kalimeri, Maria; Derreumaux, Philippe

    2013-10-08

    We have derived new effective interactions that improve the description of ion-pairs in the OPEP coarse-grained force field without introducing explicit electrostatic terms. The iterative Boltzmann inversion method was used to extract these potentials from all atom simulations by targeting the radial distribution function of the distance between the center of mass of the side-chains. The new potentials have been tested on several systems that differ in structural properties, thermodynamic stabilities and number of ion-pairs. Our modeling, by refining the packing of the charged amino-acids, impacts the stability of secondary structure motifs and the population of intermediate states during temperature folding/unfolding; it also improves the aggregation propensity of peptides. The new version of the OPEP force field has the potentiality to describe more realistically a large spectrum of situations where salt-bridges are key interactions.

  6. Importance of the ion-pair interactions in the OPEP coarse-grained force field: parametrization and validation

    PubMed Central

    Sterpone, Fabio; Nguyen, Phuong H.; Kalimeri, Maria; Derreumaux, Philippe

    2014-01-01

    We have derived new effective interactions that improve the description of ion-pairs in the OPEP coarse-grained force field without introducing explicit electrostatic terms. The iterative Boltzmann inversion method was used to extract these potentials from all atom simulations by targeting the radial distribution function of the distance between the center of mass of the side-chains. The new potentials have been tested on several systems that differ in structural properties, thermodynamic stabilities and number of ion-pairs. Our modeling, by refining the packing of the charged amino-acids, impacts the stability of secondary structure motifs and the population of intermediate states during temperature folding/unfolding; it also improves the aggregation propensity of peptides. The new version of the OPEP force field has the potentiality to describe more realistically a large spectrum of situations where salt-bridges are key interactions. PMID:25419192

  7. Effects of interlayer Sn-Sn lone pair interaction on the band gap of bulk and nanosheet SnO

    NASA Astrophysics Data System (ADS)

    Umezawa, Naoto; Zhou, Wei

    2015-03-01

    Effects of interlayer lone-pair interactions on the electronic structure of SnO are firstly explored by the density-functional theory. Our comprehensive study reveals that the band gap of SnO opens as increase in the interlayer Sn-Sn distance. The effect is rationalized by the character of band edges which consists of bonding and anti-bonding states from interlayer lone pair interactions. The band edges for several nanosheets and strained double-layer SnO are estimated. We conclude that the double-layer SnO is a promising material for visible-light driven photocatalyst for hydrogen evolution. This work is supported by the Japan Science and Technology Agency (JST) Precursory Research for Embryonic Science and Technology (PRESTO) program.

  8. Tracing the Optical Imprints of AN Intermediate-Mass Black Hole Candidate in AN Interacting Galaxy Pair

    NASA Astrophysics Data System (ADS)

    Fuentes-Carrera, I.; Rosado, M.; Flores, H.; Borissova, J.

    We present observations of the extended optical counterpart of the bright, elongated ULX in the interacting galaxy pair NGC 5953/54 using the FLAMES-ARGUS integral field spectrograph on the VLT. We describe spectroscopic and spatial information of the ionized surroundings of this ULX in order to distinguish between two possible scenarios: a stellar-mass black hole binary or an intermediate-mass ( 50 solar masses) black hole.

  9. Controlling the transmitted information of a multi-photon interacting with a single-Cooper pair box

    SciTech Connect

    Kadry, Heba Abdel-Aty, Abdel-Haleem Zakaria, Nordin; Cheong, Lee Yen

    2014-10-24

    We study a model of a multi-photon interaction of a single Cooper pair box with a cavity field. The exchange of the information using this system is studied. We quantify the fidelity of the transmitted information. The effect of the system parameters (detuning parameter, field photons, state density and mean photon number) in the fidelity of the transmitted information is investigated. We found that the fidelity of the transmitted information can be controlled using the system parameters.

  10. Simulation of FREE→FREE Absorption Spectra and the Calculation of Interaction Potentials for Alkali-Rare Gas Atom Pairs

    NASA Astrophysics Data System (ADS)

    Hewitt, J. Darby; Spinka, Thomas M.; Readle, Jason. D.; Eden, J. Gary

    2013-06-01

    We have simulated free→free (X^2Σ^+_{1/2}→B^2Σ^+_{1/2}) absorption spectra for alkali-rare gas pairs. By comparing simulation results with experimental data, we have been able to iteratively determine the form for the B^2Σ^+_{1/2} interaction potential for the system for a range in internuclear separation of 1.5-20 Å. Simulation methods will be presented, as will our results pertaining to Cs-Ar.

  11. Cooper-pair splitter: towards an efficient source of spin-entangled EPR pairs

    NASA Astrophysics Data System (ADS)

    Schonenberger, Christian

    2011-03-01

    In quantum mechanics the properties of two and more particles can be entangled. In basic science pairs of entangled particles, so called Einstein-Podolsky-Rosen (EPR) pairs, play a special role as toy objects for fundamental studies. They provide such things as ``spooky interaction at distance,'' but they also enable secure encoding and teleportation and are thus important for applications in quantum information technology. Whereas EPR pairs of photons can be generated by parametric down conversion (PDC) in a crystal, a similar source for EPR pairs of electrons does not exists yet. In several theory papers, it has been suggested to use a superconductor for this purpose. The superconducting ground state is formed by a condensate of Cooper-pairs which are electron pairs in a spin-singlet state. Since there are many Cooper pairs in a metallic superconductor like Al, the main tasks are to extract Cooper pairs one by one and to split them into different arms. A controlled and efficient splitting is possible if one makes use of Coulomb interaction. This has recently be demonstrated by two groups [2-4] using hybrid quantum-dot devices with both superconducting and normal metal contacts. In the present talk, I will discuss the Cooper-pair splitter results from the Basel-Budapest-Copenhagen team and compare with the other experiments. As an outlook we discuss approaches that aim at entanglement detection. The Cooper pair splitter holds great promises because very large splitting efficiencies approaching 100% and large pair current rates appear feasible. This work has been done by L. Hofstetter, S. Csonka, A. Geresdi, M. Aagesen, J. Nygard and C. Schönenberger

  12. A computational analysis of protein interactions in metabolic networks reveals novel enzyme pairs potentially involved in metabolic channeling.

    PubMed

    Huthmacher, Carola; Gille, Christoph; Holzhütter, Hermann-Georg

    2008-06-07

    Protein-protein interactions are operative at almost every level of cell structure and function as, for example, formation of sub-cellular organelles, packaging of chromatin, muscle contraction, signal transduction, and regulation of gene expression. Public databases of reported protein-protein interactions comprise hundreds of thousands interactions, and this number is steadily growing. Elucidating the implications of protein-protein interactions for the regulation of the underlying cellular or extra-cellular reaction network remains a great challenge for computational biochemistry. In this work, we have undertaken a systematic and comprehensive computational analysis of reported enzyme-enzyme interactions in the metabolic networks of the model organisms Escherichia coli and Saccharomyces cerevisiae. We grouped all enzyme pairs according to the topological distance that the catalyzed reactions have in the metabolic network and performed a statistical analysis of reported enzyme-enzyme interactions within these groups. We found a higher frequency of reported enzyme-enzyme interactions within the group of enzymes catalyzing reactions that are adjacent in the network, i.e. sharing at least one metabolite. As some of these interacting enzymes have already been implicated in metabolic channeling our analysis may provide a useful screening for candidates of this phenomenon. To check for a possible regulatory role of interactions between enzymes catalyzing non-neighboring reactions, we determined potentially regulatory enzymes using connectivity in the network and absolute change of Gibbs free energy. Indeed a higher portion of reported interactions pertain to such potentially regulatory enzymes.

  13. Attention to Form in Collaborative Writing Tasks: Comparing Pair and Small Group Interaction

    ERIC Educational Resources Information Center

    Dobao, Ana Fernández

    2014-01-01

    This study examines the opportunities that a collaborative writing task completed in pairs and in small groups offers for attention to form. Previous research suggests that collaborative writing activities encourage learners to focus their attention on language and to collaborate in the resolution of their language-related problems in ways that…

  14. Interaction of formaldehyde with a water-tolerant frustrated Lewis pair.

    PubMed

    Ghattas, Ghazi; Bizzarri, Claudia; Hölscher, Markus; Langanke, Jens; Gürtler, Christoph; Leitner, Walter; Subhani, Muhammad Afzal

    2017-03-02

    A facile complexation of formaldehyde with the water-tolerant frustrated Lewis pair (FLP) B(C6F5)3/PtBu3 and its Al-analog under ambient conditions is reported. Unprecedented formaldehyde adducts 1, 2 and 4 have been identified and crystallographically characterized.

  15. Resonance energy transfer (RET)-Induced intermolecular pairing force: a tunable weak interaction and its application in SWNT separation.

    PubMed

    Pan, Xiaoyong; Chen, Hui; Wang, Wei Zhi; Ng, Siu Choon; Chan-Park, Mary B

    2011-07-21

    This paper explores evidence of an optically mediated interaction that is active in the separation mechanism of certain selective agents through consideration of the contrasting selective behaviors of two conjugated polymers with distinct optical properties. The involvement of a RET-induced intermolecular pairing force is implied by the different illumination response behaviors. The magnitude of this interaction scales with the external stimulus parameter, the illumination irradiance (I), and thus is tunable. This suggests a facile technique to modify the selectivity of polymers toward specific SWNT species by altering the polymer structure to adjust the corresponding intermolecular interaction. This is the first experimental verification and application of a RET-induced intermolecular pairing force to SWNT separation. With this kind of interaction taken into account, reasonable interpretation of some conflicting data, especially PLE maps, can be easily made. The above conclusion can be applied to other substances as long as they are electrically neutral and there is photon-induced RET between them. The significant magnitude of this interaction makes direct manipulation of molecules/particles possible and is expected to have applications in molecular engineering.

  16. Thermoelectrics with Coulomb-coupled quantum dots

    NASA Astrophysics Data System (ADS)

    Thierschmann, Holger; Sánchez, Rafael; Sothmann, Björn; Buhmann, Hartmut; Molenkamp, Laurens W.

    2016-12-01

    In this article we review the thermoelectric properties of three terminal devices with Coulomb-coupled quantum dots (QDs) as observed in recent experiments [1,2]. The system we consider consists of two Coulomb-blockade QDs, one of which can exchange electrons with only a single reservoir (heat reservoir), while the other dot is tunnel coupled with two reservoirs at a lower temperature (conductor). The heat reservoir and the conductor interact only via the Coulomb coupling of the quantum dots. It has been found that two regimes have to be considered. In the first one, the heat flow between the two systems is small. In this regime, thermally driven occupation fluctuations of the hot QD modify the transport properties of the conductor system. This leads to an effect called thermal gating. Experiments have shown how this can be used to control charge flow in the conductor by means of temperature in a remote reservoir. We further substantiate the observations with model calculations, and implications for the realisation of an all-thermal transistor are discussed. In the second regime, the heat flow between the two systems is relevant. Here the system works as a nanoscale heat engine, as proposed recently (Sánchez and Büttiker [3]). We review the conceptual idea, its experimental realisation and the novel features arising in this new kind of thermoelectric device such as decoupling of heat and charge flow. xml:lang="fr"

  17. A Survey of Aspartate-Phenylalanine and Glutamate-Phenylalanine Interactions in the Protein Data Bank: Searching for Anion-pi Pairs

    SciTech Connect

    Philip, Vivek M; Harris, Jason B; Adams, Rachel M; Nguyen, Don; Spiers, Jeremy D; Baudry, Jerome Y; Howell, Elizabeth E; Hinde, Robert J

    2011-01-01

    Protein structures are stabilized using noncovalent interactions. In addition to the traditional noncovalent interactions, newer types of interactions are thought to be present in proteins. One such interaction, an anion-{pi} pair, in which the positively charged edge of an aromatic ring interacts with an anion, forming a favorable anion-quadrupole interaction, has been previously proposed [Jackson, M. R., et al. (2007) J. Phys. Chem. B111, 8242-8249]. To study the role of anion-{pi} interactions in stabilizing protein structure, we analyzed pairwise interactions between phenylalanine (Phe) and the anionic amino acids, aspartate (Asp) and glutamate (Glu). Particular emphasis was focused on identification of Phe-Asp or -Glu pairs separated by less than 7 {angstrom} in the high-resolution, nonredundant Protein Data Bank. Simplifying Phe to benzene and Asp or Glu to formate molecules facilitated in silico analysis of the pairs. Kitaura-Morokuma energy calculations were performed on roughly 19000 benzene-formate pairs and the resulting energies analyzed as a function of distance and angle. Edgewise interactions typically produced strongly stabilizing interaction energies (-2 to -7.3 kcal/mol), while interactions involving the ring face resulted in weakly stabilizing to repulsive interaction energies. The strongest, most stabilizing interactions were identified as preferentially occurring in buried residues. Anion-{pi} pairs are found throughout protein structures, in helices as well as {beta} strands. Numerous pairs also had nearby cation-{pi} interactions as well as potential {pi}-{pi} stacking. While more than 1000 structures did not contain an anion-{pi} pair, the 3134 remaining structures contained approximately 2.6 anion-{pi} pairs per protein, suggesting it is a reasonably common motif that could contribute to the overall structural stability of a protein.

  18. Self-Induced Oscillation for Electron-Hole Pair Confined in Quantum Dot

    SciTech Connect

    Tagawa, Tomoki; Tsubaki, Atsushi; Ishizuki, Masamu; Takeda, Kyozaburo

    2011-12-23

    We study the time-dependent (TD) phenomena of the electron-hole or electron-electron pair confined in the square quantum dot (SQD) system by computationally solving TD Schroedinger equation under the unrestricted Hartree-Fock (UHF) approach. A typical vacillation is found both in the electron and hole when the charged pair is strongly confined in the SQD while the charged particles have initially the same orbital symmetry. The FFT analysis elucidates that the transition matrix element due to the coulomb interaction involves the eigen frequency {omega} being equal to the excitation energy when the resonative vacillation appears. Thus, Coulomb potential has a potential to cause the self-induced ''Rabi'' oscillation when the charged-particle pair is confined only in the QD.

  19. Electron attraction mediated by Coulomb repulsion

    NASA Astrophysics Data System (ADS)

    Hamo, A.; Benyamini, A.; Shapir, I.; Khivrich, I.; Waissman, J.; Kaasbjerg, K.; Oreg, Y.; von Oppen, F.; Ilani, S.

    2016-07-01

    One of the defining properties of electrons is their mutual Coulomb repulsion. However, in solids this basic property may change; for example, in superconductors, the coupling of electrons to lattice vibrations makes the electrons attract one another, leading to the formation of bound pairs. Fifty years ago it was proposed that electrons can be made attractive even when all of the degrees of freedom in the solid are electronic, by exploiting their repulsion from other electrons. This attraction mechanism, termed ‘excitonic’, promised to achieve stronger and more exotic superconductivity. Yet, despite an extensive search, experimental evidence for excitonic attraction has yet to be found. Here we demonstrate this attraction by constructing, from the bottom up, the fundamental building block of the excitonic mechanism. Our experiments are based on quantum devices made from pristine carbon nanotubes, combined with cryogenic precision manipulation. Using this platform, we demonstrate that two electrons can be made to attract each other using an independent electronic system as the ‘glue’ that mediates attraction. Owing to its tunability, our system offers insights into the underlying physics, such as the dependence of the emergent attraction on the underlying repulsion, and the origin of the pairing energy. We also demonstrate transport signatures of excitonic pairing. This experimental demonstration of excitonic pairing paves the way for the design of exotic states of matter.

  20. Electron attraction mediated by Coulomb repulsion.

    PubMed

    Hamo, A; Benyamini, A; Shapir, I; Khivrich, I; Waissman, J; Kaasbjerg, K; Oreg, Y; von Oppen, F; Ilani, S

    2016-07-21

    One of the defining properties of electrons is their mutual Coulomb repulsion. However, in solids this basic property may change; for example, in superconductors, the coupling of electrons to lattice vibrations makes the electrons attract one another, leading to the formation of bound pairs. Fifty years ago it was proposed that electrons can be made attractive even when all of the degrees of freedom in the solid are electronic, by exploiting their repulsion from other electrons. This attraction mechanism, termed 'excitonic', promised to achieve stronger and more exotic superconductivity. Yet, despite an extensive search, experimental evidence for excitonic attraction has yet to be found. Here we demonstrate this attraction by constructing, from the bottom up, the fundamental building block of the excitonic mechanism. Our experiments are based on quantum devices made from pristine carbon nanotubes, combined with cryogenic precision manipulation. Using this platform, we demonstrate that two electrons can be made to attract each other using an independent electronic system as the 'glue' that mediates attraction. Owing to its tunability, our system offers insights into the underlying physics, such as the dependence of the emergent attraction on the underlying repulsion, and the origin of the pairing energy. We also demonstrate transport signatures of excitonic pairing. This experimental demonstration of excitonic pairing paves the way for the design of exotic states of matter.

  1. Superconducting transition temperatures and coherence length in non-s-wave pairing materials correlated with spin-fluctuation mediated interaction

    NASA Astrophysics Data System (ADS)

    Angilella, G. G.; March, N. H.; Pucci, R.

    2002-03-01

    Following earlier work on electron or hole liquids flowing through assemblies with magnetic fluctuations, we have recently exposed a marked correlation of the superconducting temperature Tc, for non-s-wave pairing materials, with coherence length ξ and effective mass m*. The very recent study of Abanov et al. [Europhys. Lett. 54, 488 (2001)] and the prior investigation of Monthoux and Lonzarich [Phys. Rev. B 59, 14 598 (1999)] have each focused on the concept of a spin-fluctuation temperature Tsf, which again is intimately related to Tc. For the d-wave pairing via antiferromagnetic spin fluctuations in the cuprates, these studies are brought into close contact with our own work, and the result is that kBTsf~ħ2/m*ξ2. This demonstrates that ξ is also determined by such antiferromagnetic spin-fluctuation mediated pair interaction. The coherence length in units of the lattice spacing is then essentially given in the cuprates as the square root of the ratio of two characteristic energies, namely, the kinetic energy of localization of a charge carrier of mass m* in a specified magnetic correlation length to the hopping energy. The quasi-two-dimensional ruthenate Sr2RuO4, with Tc~1.3 K, has p-wave spin-triplet pairing and so is also briefly discussed here.

  2. Extended Fluid-Dynamics and Collective Motion of Two Trapped Fermion Species with Pairing Interactions

    NASA Astrophysics Data System (ADS)

    Hernández, E. S.; Capuzzi, P.; Szybisz, L.

    2011-02-01

    We extend our earlier fluid-dynamical description of fermion superfluids incorporating the particle energy flow together with the equation of motion for the internal kinetic energy of the pairs. The formal scheme combines a set of equations similar to those of classical hydrodynamics with the equations of motion for the anomalous density and for its related momentum density and kinetic energy density. This dynamical frame represents a second order truncation of an infinite hierarchy of equations of motion isomorphic to the full time dependent Hartree-Fock-Bogoliubov equations in coordinate representation. We analyze the equilibrium solutions and fluctuations for a homogeneous, unpolarized fermion system of two species, and show that the collective spectrum presents the well-known Anderson-Bogoliubov low energy mode of homogeneous superfluids and a pairing vibration near the gap energy.

  3. Discovering Pair-Wise Genetic Interactions: An Information Theory-Based Approach

    PubMed Central

    Ignac, Tomasz M.; Skupin, Alexander; Sakhanenko, Nikita A.; Galas, David J.

    2014-01-01

    Phenotypic variation, including that which underlies health and disease in humans, results in part from multiple interactions among both genetic variation and environmental factors. While diseases or phenotypes caused by single gene variants can be identified by established association methods and family-based approaches, complex phenotypic traits resulting from multi-gene interactions remain very difficult to characterize. Here we describe a new method based on information theory, and demonstrate how it improves on previous approaches to identifying genetic interactions, including both synthetic and modifier kinds of interactions. We apply our measure, called interaction distance, to previously analyzed data sets of yeast sporulation efficiency, lipid related mouse data and several human disease models to characterize the method. We show how the interaction distance can reveal novel gene interaction candidates in experimental and simulated data sets, and outperforms other measures in several circumstances. The method also allows us to optimize case/control sample composition for clinical studies. PMID:24670935

  4. Molecular-Level Thermodynamic Switch Controls Chemical Equilibrium in Sequence-Specific Hydrophobic Interaction of 35 Dipeptide Pairs

    PubMed Central

    Chun, Paul W.

    2003-01-01

    Applying the Planck-Benzinger methodology, the sequence-specific hydrophobic interactions of 35 dipeptide pairs were examined over a temperature range of 273–333 K, based on data reported by Nemethy and Scheraga in 1962. The hydrophobic interaction in these sequence-specific dipeptide pairs is highly similar in its thermodynamic behavior to that of other biological systems. The results imply that the negative Gibbs free energy change minimum at a well-defined stable temperature, 〈Ts〉, where the bound unavailable energy, TΔSo = 0, has its origin in the sequence-specific hydrophobic interactions, are highly dependent on details of molecular structure. Each case confirms the existence of a thermodynamic molecular switch wherein a change of sign in ΔCpo(T)reaction (change in specific heat capacity of reaction at constant pressure) leads to true negative minimum in the Gibbs free energy change of reaction, ΔGo(T)reaction, and hence a maximum in the related equilibrium constant, Keq. Indeed, all interacting biological systems examined to date by Chun using the Planck-Benzinger methodology have shown such a thermodynamic switch at the molecular level, suggesting its existence may be universal. PMID:12547816

  5. Structural variability and the nature of intermolecular interactions in Watson-Crick B-DNA base pairs.

    PubMed

    Czyznikowska, Z; Góra, R W; Zaleśny, R; Lipkowski, P; Jarzembska, K N; Dominiak, P M; Leszczynski, J

    2010-07-29

    A set of nearly 100 crystallographic structures was analyzed using ab initio methods in order to verify the effect of the conformational variability of Watson-Crick guanine-cytosine and adenine-thymine base pairs on the intermolecular interaction energy and its components. Furthermore, for the representative structures, a potential energy scan of the structural parameters describing mutual orientation of the base pairs was carried out. The results were obtained using the hybrid variational-perturbational interaction energy decomposition scheme. The electron correlation effects were estimated by means of the second-order Møller-Plesset perturbation theory and coupled clusters with singles and doubles method adopting AUG-cc-pVDZ basis set. Moreover, the characteristics of hydrogen bonds in complexes, mimicking those appearing in B-DNA, were evaluated using topological analysis of the electron density. Although the first-order electrostatic energy is usually the largest stabilizing component, it is canceled out by the associated exchange repulsion in majority of the studied crystallographic structures. Therefore, the analyzed complexes of the nucleic acid bases appeared to be stabilized mainly by the delocalization component of the intermolecular interaction energy which, in terms of symmetry adapted perturbation theory, encompasses the second- and higher-order induction and exchange-induction terms. Furthermore, it was found that the dispersion contribution, albeit much smaller in terms of magnitude, is also a vital stabilizing factor. It was also revealed that the intermolecular interaction energy and its components are strongly influenced by four (out of six) structural parameters describing mutual orientation of bases in Watson-Crick pairs, namely shear, stagger, stretch, and opening. Finally, as a part of a model study, much of the effort was devoted to an extensive testing of the UBDB databank. It was shown that the databank quite successfully reproduces the

  6. Electron-hydrogen atom-impact 1s{yields}2s and 1s{yields}2p excitation with screened Coulomb interaction between the n=2 and n=3 excitation thresholds

    SciTech Connect

    Zhang Songbin; Chen Xiangjun; Wang Jianguo; Janev, R. K.

    2011-03-15

    The effects of Coulomb interaction screening on electron-hydrogen atom 1S {yields} 2S and 1S {yields} 2p excitation scattering between the n = 2 and n = 3 excitation thresholds have been investigated by using the R-matrix method with pseudostates. The excitation collision strengths show dramatic changes when the interaction screening length D varies from {infinity} to 9 a.u., as a result of the convergence of S-type and some p- and D-type Feshbach resonances to the varying 3S or 3p thresholds, and due to the crossover of some other p-, D- and all F-type Feshbach resonances into shape-type resonances when they pass across the 3S or 3p threshold at certain critical values of D. The noncrossover of some p- and D-type Feshbach resonances into shape-type resonances at the 3S (or 3p for those of D-type) threshold is at variance with the behavior of these types of resonances at the 2S (2p for those of D-type) threshold, which results from the threefold splitting of the n = 3 hydrogenic level and, consequently, the more complex nature of the configuration mixing in the n = 3 threshold region. The evolution of the total 1S {yields} 2S, 1S {yields} 2p, and 2S {yields} 2p excitation collision strengths, when the screening strength varies, is presented and discussed.

  7. Fano effect dominance over Coulomb blockade in transport properties of parallel coupled quantum dot system

    NASA Astrophysics Data System (ADS)

    Brogi, Bharat Bhushan; Chand, Shyam; Ahluwalia, P. K.

    2015-06-01

    Theoretical study of the Coulomb blockade effect on transport properties (Transmission Probability and I-V characteristics) for varied configuration of coupled quantum dot system has been studied by using Non Equilibrium Green Function(NEGF) formalism and Equation of Motion(EOM) method in the presence of magnetic flux. The self consistent approach and intra-dot Coulomb interaction is being taken into account. As the key parameters of the coupled quantum dot system such as dot-lead coupling, inter-dot tunneling and magnetic flux threading through the system can be tuned, the effect of asymmetry parameter and magnetic flux on this tuning is being explored in Coulomb blockade regime. The presence of the Coulomb blockade due to on-dot Coulomb interaction decreases the width of transmission peak at energy level ɛ + U and by adjusting the magnetic flux the swapping effect in the Fano peaks in asymmetric and symmetric parallel configuration sustains despite strong Coulomb blockade effect.

  8. Aromatic N versus aromatic F: bioisosterism discovered in RNA base pairing interactions leads to a novel class of universal base analogs.

    PubMed

    Koller, Alrun N; Bozilovic, Jelena; Engels, Joachim W; Gohlke, Holger

    2010-05-01

    The thermodynamics of base pairing is of fundamental importance. Fluorinated base analogs are valuable tools for investigating pairing interactions. To understand the influence of direct base-base interactions in relation to the role of water, pairing free energies between natural nucleobases and fluorinated analogs are estimated by potential of mean force calculations. Compared to pairing of AU and GC, pairing involving fluorinated analogs is unfavorable by 0.5-1.0 kcal mol(-1). Decomposing the pairing free energies into enthalpic and entropic contributions reveals fundamental differences for Watson-Crick pairs compared to pairs involving fluorinated analogs. These differences originate from direct base-base interactions and contributions of water. Pairing free energies of fluorinated base analogs with natural bases are less unfavorable by 0.5-1.0 kcal mol(-1) compared to non-fluorinated analogs. This is attributed to stabilizing C-F(...)H-N dipolar interactions and stronger N(...)H-C hydrogen bonds, demonstrating direct and indirect influences of fluorine. 7-methyl-7H-purine and its 9-deaza analog (Z) have been suggested as members of a new class of non-fluorinated base analogs. Z is found to be the least destabilizing universal base in the context of RNA known to date. This is the first experimental evidence for nitrogen-containing heterocylces as bioisosteres of aromatic rings bearing fluorine atoms.

  9. Chromatin Interaction Analysis with Paired-End Tag Sequencing (ChIA-PET) for Mapping Chromatin Interactions and Understanding Transcription Regulation

    PubMed Central

    Poh, Huay Mei; Peh, Su Qin; Ong, Chin Thing; Zhang, Jingyao; Ruan, Xiaoan; Ruan, Yijun

    2012-01-01

    Genomes are organized into three-dimensional structures, adopting higher-order conformations inside the micron-sized nuclear spaces 7, 2, 12. Such architectures are not random and involve interactions between gene promoters and regulatory elements 13. The binding of transcription factors to specific regulatory sequences brings about a network of transcription regulation and coordination 1, 14. Chromatin Interaction Analysis by Paired-End Tag Sequencing (ChIA-PET) was developed to identify these higher-order chromatin structures 5,6. Cells are fixed and interacting loci are captured by covalent DNA-protein cross-links. To minimize non-specific noise and reduce complexity, as well as to increase the specificity of the chromatin interaction analysis, chromatin immunoprecipitation (ChIP) is used against specific protein factors to enrich chromatin fragments of interest before proximity ligation. Ligation involving half-linkers subsequently forms covalent links between pairs of DNA fragments tethered together within individual chromatin complexes. The flanking MmeI restriction enzyme sites in the half-linkers allow extraction of paired end tag-linker-tag constructs (PETs) upon MmeI digestion. As the half-linkers are biotinylated, these PET constructs are purified using streptavidin-magnetic beads. The purified PETs are ligated with next-generation sequencing adaptors and a catalog of interacting fragments is generated via next-generation sequencers such as the Illumina Genome Analyzer. Mapping and bioinformatics analysis is then performed to identify ChIP-enriched binding sites and ChIP-enriched chromatin interactions 8. We have produced a video to demonstrate critical aspects of the ChIA-PET protocol, especially the preparation of ChIP as the quality of ChIP plays a major role in the outcome of a ChIA-PET library. As the protocols are very long, only the critical steps are shown in the video. PMID:22564980

  10. Systematic Mapping of WNT-FZD Protein Interactions Reveals Functional Selectivity by Distinct WNT-FZD Pairs*

    PubMed Central

    Dijksterhuis, Jacomijn P.; Baljinnyam, Bolormaa; Stanger, Karen; Sercan, Hakki O.; Ji, Yun; Andres, Osler; Rubin, Jeffrey S.; Hannoush, Rami N.; Schulte, Gunnar

    2015-01-01

    The seven-transmembrane-spanning receptors of the FZD1–10 class are bound and activated by the WNT family of lipoglycoproteins, thereby inducing a complex network of signaling pathways. However, the specificity of the interaction between mammalian WNT and FZD proteins and the subsequent signaling cascade downstream of the different WNT-FZD pairs have not been systematically addressed to date. In this study, we determined the binding affinities of various WNTs for different members of the FZD family by using bio-layer interferometry and characterized their functional selectivity in a cell system. Using purified WNTs, we show that different FZD cysteine-rich domains prefer to bind to distinct WNTs with fast on-rates and slow off-rates. In a 32D cell-based system engineered to overexpress FZD2, FZD4, or FZD5, we found that WNT-3A (but not WNT-4, -5A, or -9B) activated the WNT-β-catenin pathway through FZD2/4/5 as measured by phosphorylation of LRP6 and β-catenin stabilization. Surprisingly, different WNT-FZD pairs showed differential effects on phosphorylation of DVL2 and DVL3, revealing a previously unappreciated DVL isoform selectivity by different WNT-FZD pairs in 32D cells. In summary, we present extensive mapping of WNT-FZD cysteine-rich domain interactions complemented by analysis of WNT-FZD pair functionality in a unique cell system expressing individual FZD isoforms. Differential WNT-FZD binding and selective functional readouts suggest that endogenous WNT ligands evolved with an intrinsic natural bias toward different downstream signaling pathways, a phenomenon that could be of great importance in the design of FZD-targeting drugs. PMID:25605717

  11. Condensates of p-Wave Pairs Are Exact Solutions for Rotating Two-Component Bose Gases

    SciTech Connect

    Papenbrock, T; Kavoulakis, G. M.

    2012-01-01

    We derive exact analytical results for the wave functions and energies of harmonically trapped two-component Bose-Einstein condensates with weakly repulsive interactions under rotation. The isospin symmetric wave functions are universal and do not depend on the matrix elements of the two-body interaction. The comparison with the results from numerical diagonalization shows that the ground state and low-lying excitations consist of condensates of p-wave pairs for repulsive contact interactions, Coulomb interactions, and the repulsive interactions between aligned dipoles.

  12. Condensates of p-wave pairs are exact solutions for rotating two-component Bose gases.

    PubMed

    Papenbrock, T; Reimann, S M; Kavoulakis, G M

    2012-02-17

    We derive exact analytical results for the wave functions and energies of harmonically trapped two-component Bose-Einstein condensates with weakly repulsive interactions under rotation. The isospin symmetric wave functions are universal and do not depend on the matrix elements of the two-body interaction. The comparison with the results from numerical diagonalization shows that the ground state and low-lying excitations consist of condensates of p-wave pairs for repulsive contact interactions, Coulomb interactions, and the repulsive interactions between aligned dipoles.

  13. Enthalpy pair coefficients of interaction for DL-valine in aqueous solutions of polyatomic alcohols at 298 K

    NASA Astrophysics Data System (ADS)

    Mezhevoi, I. N.; Badelin, V. G.

    2013-12-01

    Integral enthalpies of dissolution Δsol H m of DL-valine are measured via calorimetry of dissolution in aqueous solutions of glycerol, ethylene glycol, and 1,2-propylene glycol. Standard values of the enthalpies of dissolution (Δsol H ○) and transfer (Δtr H ○) of amino acid from water to mixed solvent are calculated from the resulting experimental data. The enthalpy coefficients for pair interactions hxy of amino acid with polyatomic alcohol molecules are calculated using the McMillan-Meyer theory and have positive values. The obtained results are discussed in light of the theory of the predomination of various types of interactions in mixed solutions and the effect of structural features of interacting biomolecules on the thermochemical parameters of the dissolution of amino acids.

  14. Cold Fermions with Pairing Interactions: New Results Based on Fluiddynamical Descriptions

    NASA Astrophysics Data System (ADS)

    Capuzzi, P.; Hernández, E. S.; Szybisz, L.

    2012-03-01

    We present a rigorous derivation of the moment hierarchy of the density and pair density matrices of a two species fermion superfluid in coordinate representation. We discuss the tools to truncate at any desired level and present the derivation of the Extended Superfluid Thomas-Fermi (ESTF) fluiddynamical scheme. In order to establish the equation of state in equilibrium to be incorporated in the truncation, we extend the method of Papenbrock and Bertsch. We examine the dynamics of fluctuations in homogeneous fermion matter and show that it is consistent with the ordinary Random-Phase-approximation. We discuss some numerical results for equilibrium profiles and collective fluctuations of trapped cold gases.

  15. Radiative capture versus Coulomb dissociation.

    SciTech Connect

    Esbensen, H.; Physics

    2006-01-01

    Measurements of the Coulomb dissociation of {sup 8}B have been used to infer the rate of the inverse radiative proton capture on {sup 7}Be. The analysis is usually based on the assumptions that the two processes are related by detailed balance and described by E1 transitions. However, there are corrections to this relation. The Coulomb form factors for the two processes, for example, are not identical. There are also E2 transitions and higher-order effects in the Coulomb dissociation, and the nuclear induced breakup cannot always be ignored. While adding first-order E2 transitions enhances the decay energy spectrum, the other mechanisms cause a suppression at low relative energies. The net result may accidentally be close to the conventional first-order E1 calculation, but there are differences which cannot be ignored if accuracies of 10% or better are needed.

  16. Density functional theory investigation of interaction of zigzag (7,0) single-walled carbon nanotube with Watson-Crick DNA base pairs

    NASA Astrophysics Data System (ADS)

    Shukla, Manoj K.; Dubey, Madan; Zakar, Eugene; Namburu, Raju; Leszczynski, Jerzy

    2010-08-01

    A first-principles investigation of interaction of DNA base pairs on the outer surface of zigzag (7,0) single-walled carbon nanotube (CNT) was carried out at the M05-2X/6-31G(d) level of geometry optimization and BSSE corrected interaction energy calculation using the same theoretical level and the 6-311G(d,p), cc-pVDZ and cc-pVTZ basis sets. Study revealed that CNT forms complexes of similar strength with both base pairs. Electron density maps suggest that complexes are characterized by stacking interaction through coupling of π-charge clouds of base pairs and CNT. BSSE corrected interaction energies and density of states calculations indicated the weak nature of interaction between base pairs and CNT.

  17. Development of a Model Protein Interaction Pair as a Benchmarking Tool for the Quantitative Analysis of 2-Site Protein-Protein Interactions.

    PubMed

    Yamniuk, Aaron P; Newitt, John A; Doyle, Michael L; Arisaka, Fumio; Giannetti, Anthony M; Hensley, Preston; Myszka, David G; Schwarz, Fred P; Thomson, James A; Eisenstein, Edward

    2015-12-01

    A significant challenge in the molecular interaction field is to accurately determine the stoichiometry and stepwise binding affinity constants for macromolecules having >1 binding site. The mission of the Molecular Interactions Research Group (MIRG) of the Association of Biomolecular Resource Facilities (ABRF) is to show how biophysical technologies are used to quantitatively characterize molecular interactions, and to educate the ABRF members and scientific community on the utility and limitations of core technologies [such as biosensor, microcalorimetry, or analytic ultracentrifugation (AUC)]. In the present work, the MIRG has developed a robust model protein interaction pair consisting of a bivalent variant of the Bacillus amyloliquefaciens extracellular RNase barnase and a variant of its natural monovalent intracellular inhibitor protein barstar. It is demonstrated that this system can serve as a benchmarking tool for the quantitative analysis of 2-site protein-protein interactions. The protein interaction pair enables determination of precise binding constants for the barstar protein binding to 2 distinct sites on the bivalent barnase binding partner (termed binase), where the 2 binding sites were engineered to possess affinities that differed by 2 orders of magnitude. Multiple MIRG laboratories characterized the interaction using isothermal titration calorimetry (ITC), AUC, and surface plasmon resonance (SPR) methods to evaluate the feasibility of the system as a benchmarking model. Although general agreement was seen for the binding constants measured using solution-based ITC and AUC approaches, weaker affinity was seen for surface-based method SPR, with protein immobilization likely affecting affinity. An analysis of the results from multiple MIRG laboratories suggests that the bivalent barnase-barstar system is a suitable model for benchmarking new approaches for the quantitative characterization of complex biomolecular interactions.

  18. Pair interactions in polyelectrolyte-nanoparticle systems: Influence of dielectric inhomogeneities and the partial dissociation of polymers and nanoparticles

    SciTech Connect

    Pryamitsyn, Victor; Ganesan, Venkat

    2015-10-28

    We study the effective pair interactions between two charged spherical particles in polyelectrolyte solutions using polymer self-consistent field theory. In a recent study [V. Pryamitsyn and V. Ganesan, Macromolecules 47, 6095 (2015)], we considered a model in which the particles possess fixed charge density, the polymers contain a prespecified amount of dissociated charges and, the dielectric constant of the solution was assumed to be homogeneous in space and independent of the polymer concentration. In this article, we present results extending our earlier model to study situations in which either or both the particle and the polymers possess partially dissociable groups. Additionally, we also consider the case when the dielectric constant of the solution depends on the local concentration of the polymers and when the particle’s dielectric constant is lower than that of the solvent. For each case, we quantify the polymer-mediated interactions between the particles as a function of the polymer concentrations and the degree of dissociation of the polymer and particles. Consistent with the results of our previous study, we observe that the polymer-mediated interparticle interactions consist of a short-range attraction and a long-range repulsion. The partial dissociablity of the polymer and particles was seen to have a strong influence on the strength of the repulsive portion of the interactions. Rendering the dielectric permittivity to be inhomogeneous has an even stronger effect on the repulsive interactions and results in changes to the qualitative nature of interactions in some parametric ranges.

  19. Communication: Fine discretization of pair interactions and an approximate analytical strategy for predicting equilibrium behavior of complex fluids

    NASA Astrophysics Data System (ADS)

    Hollingshead, Kyle B.; Jain, Avni; Truskett, Thomas M.

    2013-10-01

    We study whether fine discretization (i.e., terracing) of continuous pair interactions, when used in combination with first-order mean-spherical approximation theory, can lead to a simple and general analytical strategy for predicting the equilibrium structure and thermodynamics of complex fluids. Specifically, we implement a version of this approach to predict how screened electrostatic repulsions, solute-mediated depletion attractions, or ramp-shaped repulsions modify the radial distribution function and the potential energy of reference hard-sphere fluids, and we compare the predictions to exact results from molecular simulations.

  20. Particle-hole symmetry in generalized seniority, microscopic interacting boson (fermion) model, nucleon-pair approximation, and other models

    NASA Astrophysics Data System (ADS)

    Jia, L. Y.

    2016-06-01

    The particle-hole symmetry (equivalence) of the full shell-model Hilbert space is straightforward and routinely used in practical calculations. In this work I show that this symmetry is preserved in the subspace truncated up to a certain generalized seniority and give the explicit transformation between the states in the two types (particle and hole) of representations. Based on the results, I study particle-hole symmetry in popular theories that could be regarded as further truncations on top of the generalized seniority, including the microscopic interacting boson (fermion) model, the nucleon-pair approximation, and other models.

  1. Reduced atomic pair-interaction design (RAPID) model for simulations of proteins.

    PubMed

    Ni, Boris; Baumketner, Andrij

    2013-02-14

    Increasingly, theoretical studies of proteins focus on large systems. This trend demands the development of computational models that are fast, to overcome the growing complexity, and accurate, to capture the physically relevant features. To address this demand, we introduce a protein model that uses all-atom architecture to ensure the highest level of chemical detail while employing effective pair potentials to represent the effect of solvent to achieve the maximum speed. The effective potentials are derived for amino acid residues based on the condition that the solvent-free model matches the relevant pair-distribution functions observed in explicit solvent simulations. As a test, the model is applied to alanine polypeptides. For the chain with 10 amino acid residues, the model is found to reproduce properly the native state and its population. Small discrepancies are observed for other folding properties and can be attributed to the approximations inherent in the model. The transferability of the generated effective potentials is investigated in simulations of a longer peptide with 25 residues. A minimal set of potentials is identified that leads to qualitatively correct results in comparison with the explicit solvent simulations. Further tests, conducted for multiple peptide chains, show that the transferable model correctly reproduces the experimentally observed tendency of polyalanines to aggregate into β-sheets more strongly with the growing length of the peptide chain. Taken together, the reported results suggest that the proposed model could be used to succesfully simulate folding and aggregation of small peptides in atomic detail. Further tests are needed to assess the strengths and limitations of the model more thoroughly.

  2. A Coulomb collision algorithm for weighted particle simulations

    NASA Technical Reports Server (NTRS)

    Miller, Ronald H.; Combi, Michael R.

    1994-01-01

    A binary Coulomb collision algorithm is developed for weighted particle simulations employing Monte Carlo techniques. Charged particles within a given spatial grid cell are pair-wise scattered, explicitly conserving momentum and implicitly conserving energy. A similar algorithm developed by Takizuka and Abe (1977) conserves momentum and energy provided the particles are unweighted (each particle representing equal fractions of the total particle density). If applied as is to simulations incorporating weighted particles, the plasma temperatures equilibrate to an incorrect temperature, as compared to theory. Using the appropriate pairing statistics, a Coulomb collision algorithm is developed for weighted particles. The algorithm conserves energy and momentum and produces the appropriate relaxation time scales as compared to theoretical predictions. Such an algorithm is necessary for future work studying self-consistent multi-species kinetic transport.

  3. Long-range Coulomb interactions in surface systems: a first-principles description within self-consistently combined GW and dynamical mean-field theory.

    PubMed

    Hansmann, P; Ayral, T; Vaugier, L; Werner, P; Biermann, S

    2013-04-19

    Systems of adatoms on semiconductor surfaces display competing ground states and exotic spectral properties typical of two-dimensional correlated electron materials which are dominated by a complex interplay of spin and charge degrees of freedom. We report a fully ab initio derivation of low-energy Hamiltonians for the adatom systems Si(111):X, with X=Sn, Si, C, Pb, that we solve within self-consistently combined GW and dynamical mean-field theory. Calculated photoemission spectra are in agreement with available experimental data. We rationalize experimentally observed trends from Mott physics toward charge ordering along the series as resulting from substantial long-range interactions.

  4. VLA observations of radio sources in interacting galaxy pairs in poor clusters

    NASA Technical Reports Server (NTRS)

    Batuski, David J.; Hanisch, Robert J.; Burns, Jack O.

    1992-01-01

    Observations of 16 radio sources in interacting galaxies in 14 poor clusters were made using the Very Large Array in the B configuration at lambda of 6 and 2 cm. These sources had been unresolved in earlier observations at lambda of 21 cm, and were chosen as a sample to determine which of three models for radio source formation actually pertains in interacting galaxies. From the analysis of this sample, the starburst model appears most successful, but the 'central monster' model could pertain in some cases.

  5. Pairing and unpairing electron densities in organic systems: Two-electron three center through space and through bonds interactions

    SciTech Connect

    Lobayan, Rosana M.; Bochicchio, Roberto C.

    2014-05-07

    Two-electron three-center bonding interactions in organic ions like methonium (CH{sub 5}{sup +}), ethonium (C{sub 2}H{sub 7}{sup +}), and protonated alkanes n−C{sub 4}H{sub 11}{sup +} isomers (butonium cations) are described and characterized within the theoretical framework of the topological analysis of the electron density decomposition into its effectively paired and unpaired contributions. These interactions manifest in some of this type of systems as a concentration of unpaired electron cloud around the bond paths, in contrast to the well known paradigmatic boron hydrids in which it is not only concentrated close to the atomic nucleus and the bond paths but out of them and over the region defined by the involved atoms as a whole. This result permits to propose an attempt of classification for these interactions based in such manifestations. In the first type, it is called as interactions through bonds and in the second type as interactions through space type.

  6. Effective like- and unlike-pair interactions at high pressure and high temperature

    SciTech Connect

    Ree, F.H.; van Thiel, M.

    1991-05-01

    We describe how information on effective interactions of chemical species involving C, O, and N atoms at high pressure and high temperature may be inferred from available shock wave data of NO and CO. Our approach uses a modern statistical mechanical theory and a detailed equation of state (EOS) model for the condensed phases of carbon.

  7. A transmon quantum annealer: decomposing many-body Ising constraints into pair interactions

    NASA Astrophysics Data System (ADS)

    Leib, Martin; Zoller, Peter; Lechner, Wolfgang

    2016-12-01

    Adiabatic quantum computing is an analogue quantum computing scheme with various applications in solving optimisation problems. In the parity picture of quantum optimization, the problem is encoded in local fields that act on qubits that are connected via local four-body terms We present an implementation of a parity annealer with Transmon qubits with a specifically tailored Ising interaction from Josephson ring modulators.

  8. Young Foreign Language Learners' Interactions during Task-Based Paired Assessments

    ERIC Educational Resources Information Center

    Butler, Yuko Goto; Zeng, Wei

    2014-01-01

    Despite the popularity of task-based language teaching (TBLT) in foreign language (FL) education at elementary school, it remains unclear how young learners' FL abilities can best be evaluated with tasks. The present study seeks to understand developmental differences in interactions among elementary-school students during task-based language…

  9. 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.

  10. Tertiary base pair interactions in slipped loop-DNA: an NMR and model building study.

    PubMed Central

    Ulyanov, N B; Bishop, K D; Ivanov, V I; James, T L

    1994-01-01

    Short direct repeat sequences are often found in regulatory regions of various genes; in some cases they display hypersensitivity to S1 nuclease cleavage in supercoiled plasmids. A non-standard DNA structure (Slipped Loop Structure, or SLS) has been proposed for these regions in order to explain the S1 cleavage data; the formation of this structure may be involved in the regulation of transcription. The structure can be generally classified as a particular type of pseudoknot. To date, no detailed stereochemical model has been developed. We have applied one-dimensional 1H NMR spectroscopy to study a synthetic DNA, 55 nucleotides in length, which cannot fold as a standard hairpin but which may favor the SLS formation. AT base pairs were identified, consistent only with the formation of an additional, tertiary miniduplex in the SLS. An all-atom stereochemically sound model has been developed for the SLS with the use of conformational calculations. The model building studies have demonstrated that the tertiary miniduplex can be formed for one of the plausible SLS isomers, but not for the other. Images PMID:7937152

  11. Tertiary base pair interactions in slipped loop-DNA: an NMR and model building study.

    PubMed

    Ulyanov, N B; Bishop, K D; Ivanov, V I; James, T L

    1994-10-11

    Short direct repeat sequences are often found in regulatory regions of various genes; in some cases they display hypersensitivity to S1 nuclease cleavage in supercoiled plasmids. A non-standard DNA structure (Slipped Loop Structure, or SLS) has been proposed for these regions in order to explain the S1 cleavage data; the formation of this structure may be involved in the regulation of transcription. The structure can be generally classified as a particular type of pseudoknot. To date, no detailed stereochemical model has been developed. We have applied one-dimensional 1H NMR spectroscopy to study a synthetic DNA, 55 nucleotides in length, which cannot fold as a standard hairpin but which may favor the SLS formation. AT base pairs were identified, consistent only with the formation of an additional, tertiary miniduplex in the SLS. An all-atom stereochemically sound model has been developed for the SLS with the use of conformational calculations. The model building studies have demonstrated that the tertiary miniduplex can be formed for one of the plausible SLS isomers, but not for the other.

  12. Interactive fluorophore and quencher pairs for labeling fluorescent nucleic acid hybridization probes.

    PubMed

    Marras, Salvatore A E

    2008-03-01

    The use of fluorescent nucleic acid hybridization probes that generate a fluorescence signal only when they bind to their target enables real-time monitoring of nucleic acid amplification assays. Real-time nucleic acid amplification assays markedly improves the ability to obtain qualitative and quantitative results. Furthermore, these assays can be carried out in sealed tubes, eliminating carryover contamination. Fluorescent nucleic acid hybridization probes are available in a wide range of different fluorophore and quencher pairs. Multiple hybridization probes, each designed for the detection of a different nucleic acid sequence and each labeled with a differently colored fluorophore, can be added to the same nucleic acid amplification reaction, enabling the development of high-throughput multiplex assays. In order to develop robust, highly sensitive and specific real-time nucleic acid amplification assays it is important to carefully select the fluorophore and quencher labels of hybridization probes. Selection criteria are based on the type of hybridization probe used in the assay, the number of targets to be detected, and the type of apparatus available to perform the assay. This article provides an overview of different aspects of choosing appropriate labels for the different types of fluorescent hybridization probes used with different types of spectrofluorometric thermal cyclers currently available.

  13. Probing the Role of Interlayer Coupling and Coulomb Interactions on Electronic Structure in Few-Layer MoSe 2 Nanostructures

    DOE PAGES

    Bradley, Aaron J.; M. Ugeda, Miguel; da Jornada, Felipe H.; ...

    2015-03-16

    Despite the weak nature of interlayer forces in transition metal dichalcogenide (TMD) materials, their properties are highly dependent on the number of layers in the few-layer two-dimensional (2D) limit. Here, we present a combined scanning tunneling microscopy/spectroscopy and GW theoretical study of the electronic structure of high quality single- and few-layer MoSe2 grown on bilayer graphene. We find that the electronic (quasiparticle) bandgap, a fundamental parameter for transport and optical phenomena, decreases by nearly one electronvolt when going from one layer to three due to interlayer coupling and screening effects. Our results paint a clear picture of the evolution ofmore » the electronic wave function hybridization in the valleys of both the valence and conduction bands as the number of layers is changed. This demonstrates the importance of layer number and electron-electron interactions on van der Waals heterostructures and helps to clarify how their electronic properties might be tuned in future 2D nanodevices.« less

  14. Probing the Role of Interlayer Coupling and Coulomb Interactions on Electronic Structure in Few-Layer MoSe 2 Nanostructures

    SciTech Connect

    Bradley, Aaron J.; M. Ugeda, Miguel; da Jornada, Felipe H.; Qiu, Diana Y.; Ruan, Wei; Zhang, Yi; Wickenburg, Sebastian; Riss, Alexander; Lu, Jiong; Mo, Sung-Kwan; Hussain, Zahid; Shen, Zhi-Xun; Louie, Steven G.; Crommie, Michael F.

    2015-03-16

    Despite the weak nature of interlayer forces in transition metal dichalcogenide (TMD) materials, their properties are highly dependent on the number of layers in the few-layer two-dimensional (2D) limit. Here, we present a combined scanning tunneling microscopy/spectroscopy and GW theoretical study of the electronic structure of high quality single- and few-layer MoSe2 grown on bilayer graphene. We find that the electronic (quasiparticle) bandgap, a fundamental parameter for transport and optical phenomena, decreases by nearly one electronvolt when going from one layer to three due to interlayer coupling and screening effects. Our results paint a clear picture of the evolution of the electronic wave function hybridization in the valleys of both the valence and conduction bands as the number of layers is changed. This demonstrates the importance of layer number and electron-electron interactions on van der Waals heterostructures and helps to clarify how their electronic properties might be tuned in future 2D nanodevices.

  15. 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

  16. 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.

  17. Suspensions of polymer-grafted nanoparticles with added polymers-Structure and effective pair-interactions.

    PubMed

    Chandran, Sivasurender; Saw, Shibu; Kandar, A K; Dasgupta, C; Sprung, M; Basu, J K

    2015-08-28

    We present the results of combined experimental and theoretical (molecular dynamics simulations and integral equation theory) studies of the structure and effective interactions of suspensions of polymer grafted nanoparticles (PGNPs) in the presence of linear polymers. Due to the absence of systematic experimental and theoretical studies of PGNPs, it is widely believed that the structure and effective interactions in such binary mixtures would be very similar to those of an analogous soft colloidal material-star polymers. In our study, polystyrene-grafted gold nanoparticles with functionality f = 70 were mixed with linear polystyrene (PS) of two different molecular weights for obtaining two PGNP:PS size ratios, ξ = 0.14 and 2.76 (where, ξ = Mg/Mm, Mg and Mm being the molecular weights of grafting and matrix polymers, respectively). The experimental structure factor of PGNPs could be modeled with an effective potential (Model-X), which has been found to be widely applicable for star polymers. Similarly, the structure factor of the blends with ξ = 0.14 could be modeled reasonably well, while the structure of blends with ξ = 2.76 could not be captured, especially for high density of added polymers. A model (Model-Y) for effective interactions between PGNPs in a melt of matrix polymers also failed to provide good agreement with the experimental data for samples with ξ = 2.76 and high density of added polymers. We tentatively attribute this anomaly in modeling the structure factor of blends with ξ = 2.76 to the questionable assumption of Model-X in describing the added polymers as star polymers with functionality 2, which gets manifested in both polymer-polymer and polymer-PGNP interactions especially at higher fractions of added polymers. The failure of Model-Y may be due to the neglect of possible many-body interactions among PGNPs mediated by matrix polymers when the fraction of added polymers is high. These observations point to the need for a new framework to

  18. Coulomb-corrected eikonal description of the breakup of halo nuclei

    SciTech Connect

    Capel, P.; Baye, D.

    2008-11-15

    The eikonal description of breakup reactions diverges because of the Coulomb interaction between the projectile and the target. This divergence is due to the adiabatic, or sudden, approximation usually made, which is incompatible with the infinite range of the Coulomb interaction. A correction for this divergence is analyzed by comparison with the dynamical eikonal approximation, which is derived without the adiabatic approximation. The correction consists in replacing the first-order term of the eikonal Coulomb phase by the first-order of the perturbation theory. This allows taking into account both nuclear and Coulomb interactions on the same footing within the computationally efficient eikonal model. Excellent results are found for the dissociation of {sup 11}Be on lead at 69 MeV/nucleon. This Coulomb-corrected eikonal approximation provides a competitive alternative to more elaborate reaction models for investigating breakup of three-body projectiles at intermediate and high energies.

  19. First-principles calculations of shear moduli for Monte Carlo-simulated Coulomb solids

    NASA Technical Reports Server (NTRS)

    Ogata, Shuji; Ichimaru, Setsuo

    1990-01-01

    The paper presents a first-principles study of the shear modulus tensor for perfect and imperfect Coulomb solids. Allowance is made for the effects of thermal fluctuations for temperatures up to the melting conditions. The present theory treats the cases of the long-range Coulomb interaction, where volume fluctuations should be avoided in the Ewald sums.

  20. Open-shell pair interaction energy decomposition analysis (PIEDA): formulation and application to the hydrogen abstraction in tripeptides.

    PubMed

    Green, Mandy C; Fedorov, Dmitri G; Kitaura, Kazuo; Francisco, Joseph S; Slipchenko, Lyudmila V

    2013-02-21

    An open-shell extension of the pair interaction energy decomposition analysis (PIEDA) within the framework of the fragment molecular orbital (FMO) method is developed. The open-shell PIEDA method allows the analysis of inter- and intramolecular interactions in terms of electrostatic, exchange-repulsion, charge-transfer, dispersion, and optional polarization energies for molecular systems with a radical or high-spin fragment. Taking into account the low computational cost and scalability of the FMO and PIEDA methods, the new scheme provides a means to characterize the stabilization of radical and open-shell sites in biologically relevant species. The open-shell PIEDA is applied to the characterization of intramolecular interactions in capped trialanine upon hydrogen abstraction (HA) at various sites on the peptide. Hydrogen abstraction reaction is the first step in the oxidative pathway initiated by reactive oxygen or nitrogen species, associated with oxidative stress. It is found that HA results in significant geometrical reorganization of the trialanine peptide. Depending on the HA site, terminal interactions in the radical fold conformers may become weaker or stronger compared to the parent molecule, and often change the character of the non-covalent bonding from amide stacking to hydrogen bonding.

  1. Specific Heat and Effects of Uniaxial Anisotropy of a p-Wave Pairing Interaction in a Strongly Interacting Ultracold Fermi Gas

    NASA Astrophysics Data System (ADS)

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

    2017-04-01

    We investigate the specific heat CV at constant volume and effects of uniaxial anisotropy of a p-wave attractive interaction in the normal state of an ultracold Fermi gas. Within the framework of the strong-coupling theory developed by Nozières and Schmitt-Rink, we evaluate this thermodynamic quantity as a function of temperature, in the whole interaction regime. While the uniaxial anisotropy is not crucial for CV in the weak-coupling regime, CV is found to be sensitive to the uniaxial anisotropy in the strong-coupling regime. This originates from the population imbalance among pi-wave molecules (i = x,y,z), indicating that the specific heat is a useful observable to see which kinds of p-wave molecules dominantly exist in the strong-coupling regime when the p-wave interaction has uniaxial anisotropy. Using this strong point, we classify the strong-coupling regime into some characteristic regions. Since a p-wave pairing interaction with uniaxial anisotropy has been discovered in a 40K Fermi gas, our results would be useful in considering strong-coupling properties of a p-wave interacting Fermi gas, when the interaction is uniaxially anisotropic.

  2. Monitoring Flower Visitation Networks and Interactions between Pairs of Bumble Bees in a Large Outdoor Flight Cage.

    PubMed

    Lihoreau, Mathieu; Chittka, Lars; Raine, Nigel E

    2016-01-01

    Pollinators, such as bees, often develop multi-location routes (traplines) to exploit subsets of flower patches within larger plant populations. How individuals establish such foraging areas in the presence of other foragers is poorly explored. Here we investigated the foraging patterns of pairs of bumble bees (Bombus terrestris) released sequentially into an 880m2 outdoor flight cage containing 10 feeding stations (artificial flowers). Using motion-sensitive video cameras mounted on flowers, we mapped the flower visitation networks of both foragers, quantified their interactions and compared their foraging success over an entire day. Overall, bees that were released first (residents) travelled 37% faster and collected 77% more nectar, thereby reaching a net energy intake rate 64% higher than bees released second (newcomers). However, this prior-experience advantage decreased as newcomers became familiar with the spatial configuration of the flower array. When both bees visited the same flower simultaneously, the most frequent outcome was for the resident to evict the newcomer. On the rare occasions when newcomers evicted residents, the two bees increased their frequency of return visits to that flower. These competitive interactions led to a significant (if only partial) spatial overlap between the foraging patterns of pairs of bees. While newcomers may initially use social cues (such as olfactory footprints) to exploit flowers used by residents, either because such cues indicate higher rewards and/or safety from predation, residents may attempt to preserve their monopoly over familiar resources through exploitation and interference. We discuss how these interactions may favour spatial partitioning, thereby maximising the foraging efficiency of individuals and colonies.

  3. Monitoring Flower Visitation Networks and Interactions between Pairs of Bumble Bees in a Large Outdoor Flight Cage

    PubMed Central

    Lihoreau, Mathieu; Chittka, Lars; Raine, Nigel E.

    2016-01-01

    Pollinators, such as bees, often develop multi-location routes (traplines) to exploit subsets of flower patches within larger plant populations. How individuals establish such foraging areas in the presence of other foragers is poorly explored. Here we investigated the foraging patterns of pairs of bumble bees (Bombus terrestris) released sequentially into an 880m2 outdoor flight cage containing 10 feeding stations (artificial flowers). Using motion-sensitive video cameras mounted on flowers, we mapped the flower visitation networks of both foragers, quantified their interactions and compared their foraging success over an entire day. Overall, bees that were released first (residents) travelled 37% faster and collected 77% more nectar, thereby reaching a net energy intake rate 64% higher than bees released second (newcomers). However, this prior-experience advantage decreased as newcomers became familiar with the spatial configuration of the flower array. When both bees visited the same flower simultaneously, the most frequent outcome was for the resident to evict the newcomer. On the rare occasions when newcomers evicted residents, the two bees increased their frequency of return visits to that flower. These competitive interactions led to a significant (if only partial) spatial overlap between the foraging patterns of pairs of bees. While newcomers may initially use social cues (such as olfactory footprints) to exploit flowers used by residents, either because such cues indicate higher rewards and/or safety from predation, residents may attempt to preserve their monopoly over familiar resources through exploitation and interference. We discuss how these interactions may favour spatial partitioning, thereby maximising the foraging efficiency of individuals and colonies. PMID:26982030

  4. Unlike pair interactions in N{sub 2}-H{sub 2}O mixtures

    SciTech Connect

    van Thiel, M.; Ree, F.H.

    1993-07-01

    Statisical-mechanical chemical equilibrium calculations have been performed to determined the deviation of the unlike species potential from that predicted by the Lorentz-Berthelot rule. The potentials of the water-water and nitrogen-nitrogen interactions have been reexamined in the light of remaining deviations from experiment. The resulting deviation of the constant from one (1), in the extended Lorentz-Berthelot rule, is determined from the best exp-6 potentials for nitrogen and water with consideration of possible deviations of the measured detonation velocity of RX-23-AB from its ideal equilibrium value.

  5. Electronic structure of an anticancer drug DC81 and its interaction with DNA base pairs

    NASA Astrophysics Data System (ADS)

    Tiwari, Gargi; Sharma, Dipendra; Dwivedi, K. K.; Dwivedi, M. K.

    2016-05-01

    The drug, 8-Hydroxy-7-methoxy-pyrrolo-[2,1-c][1,4] benzodiazepine-5-one, commonly christened as DC81 belongs to the pyrrolo-[2,1-c][1,4]benzodiazepine (PBDs) family. It is a member of the group of naturally occurring antitumour antibiotics produced by various Streptomyces species. The antitumour activity of DC81 is attributed to its sequence specific interaction with G-C rich DNA region in particular, for Pu-G-Pu motifs. In the present paper, physico-chemical properties DC81 have been carried out using an ab-initio method, HF/6-31G(d,p) with GAMESS program. MEP, HOMO and LUMO surfaces have been scanned. Ionization potential, electron affinity, electronegativity, global hardness and softness of the drug have been calculated. Further, drug-DNA interactions have been examined using modified second order perturbation theory along with multicentred-multipole expansion technique. Results have been discussed in the light of other theoretical and experimental observations. Efforts have been made to elucidate the binding patterns and thereby biological properties of the drug.

  6. Species-specific long range interactions between receptor/ligand pairs.

    PubMed Central

    Liebert, R B; Prieve, D C

    1995-01-01

    Total internal reflection microscopy (TIRM) monitors Brownian fluctuations in elevation as small as 1 nm by measuring the scattering of a single sphere illuminated by an evanescent wave when the sphere is levitated by colloidal forces such as electrostatic double-layer repulsion. From the Boltzmann distribution of elevations sampled by the sphere over time, the potential energy profile can be determined with a resolution of approximately 0.1 of the thermal energy kT. Thus, the interaction between a receptor-coated (goat, horse, or rabbit immunoglobulin G (IgG)) latex sphere and a protein A (SpA)-coated glass microscope slide was studied. A typical TIRM potential energy profile measured between a bare sphere and a bare glass plate, where the sphere fluctuates around the secondary potential energy minimum formed between double-layer repulsion and gravitational attraction, agrees well with DLVO theory. The interactions measured between IgG-coated spheres and SpA-coated slides, on the other hand, displayed a weaker repulsion compared with that observed between bare surfaces under the same conditions. Analysis of the results obtained between the coated surfaces suggests an additional attractive force. The decay length of this attraction correlates with the known dissociation constants for the binding of IgG with SpA in free solution. Images FIGURE 1 PMID:7669911

  7. Coulomb gauge approach for charmonium meson and hybrid radiative transitions

    SciTech Connect

    Gou, Peng; Yepez-Martínez, Tochtli; Szczepaniak, Adam P.

    2015-01-22

    We consider the lowest order interaction of the Foldy-Wouthuysen QED and QCD Hamiltonian in the Coulomb gauge approach, to describe radiative transitions between conventional and hybrids charmonium mesons. The results are compared to potential quark models and lattices calculations.

  8. Existence of the thermodynamic limit for disordered quantum Coulomb systems

    NASA Astrophysics Data System (ADS)

    Blanc, Xavier; Lewin, Mathieu

    2012-09-01

    Following a recent method introduced by Hainzl, Solovej, and Lewin, we prove the existence of the thermodynamic limit for a system made of quantum electrons, and classical nuclei whose positions and charges are randomly perturbed in an ergodic fashion. All the particles interact through Coulomb forces.

  9. Interaction between magnetic vortex cores in a pair of nonidentical nanodisks

    SciTech Connect

    Sinnecker, J. P.; Vigo-Cotrina, H.; Garcia, F.; Novais, E. R. P.; Guimarães, A. P.

    2014-05-28

    The coupling of two nonidentical magnetic nanodisks, i.e., with different vortex gyrotropic frequencies, is studied. From the analytical approach, the interactions between the nanodisks along x and y directions (the coupling integrals) were obtained as a function of distance. From the numerical solution of Thiele's equation, we derived the eigenfrequencies of the vortex cores as a function of distance. The motion of the two vortex cores and, consequently, the time dependence of the total magnetization M(t) were derived both using Thiele's equation and by micromagnetic simulation. From M(t), a recently developed method, the magnetic vortex echoes, analogous to the Nuclear Magnetic Resonance spin echoes, was used to compute the distance dependence of the magnetic coupling strength. The results of the two approaches differ by approximately 10%; using one single term, a dependence with distance found is broadly in agreement with studies employing other techniques.

  10. Understanding Groundwater-Surface Water Interactions Using a Paired Tracer Approach in Alberta's Rocky Mountains

    NASA Astrophysics Data System (ADS)

    Spencer, S. A.; Silins, U.; Anderson, A.; Collins, A.; Williams, C.

    2015-12-01

    The eastern slopes of the Rocky Mountains produce the majority of Alberta's surface water supply. While land disturbance affects hydrologic processes governing runoff and water quality, groundwater-surface water interactions may be an important component of catchment resistance to hydrological change. The objectives of this study were to describe reach and sub-catchment coupling of groundwater and surface water processes and to characterize the role of groundwater contribution to surface discharge across spatial and temporal scales. This research is part of Phase II of the Southern Rockies Watershed Project investigating the hydrological effects of three forest harvest treatments (clear-cutting with retention, strip cutting, and partial-cutting) in the front-range Rocky Mountains in the Crowsnest Pass, Alberta. Six nested hydrometric stations in Star Creek (10.4 km2) were used to collect pre-disturbance stream discharge and water quality data (2009-2014). Instantaneous differential streamflow gauging was conducted on reaches ~700 m in length to define stream reaches that were gaining or losing water. Constant rate tracer injection was conducted on gaining reaches to further refine regions of groundwater inputs during high flows, the recession limb of the annual hydrograph, and summer baseflows. Despite being a snow-dominated catchment, groundwater is a major contributor to annual streamflow (60 - 70 %). In general, locations of gaining and losing reaches were consistent across spatial and temporal scales of investigation. A strong losing reach in one sub-basin was observed where underflow may be responsible for the loss of streamflow along this section of the stream. However, strong groundwater upwelling was also observed in a reach lower in the catchment likely due to a "pinch-point" in topographic relief. Spatial and temporal variations in groundwater-surface water interactions are likely important factors in hydrologic resistance to land disturbance.

  11. Nonstationary multistate Coulomb and multistate exponential models for nonadiabatic transitions

    SciTech Connect

    Ostrovsky, V. N.

    2003-07-01

    The nonstationary Schroedinger equation is considered in a finite basis of states. The model Hamiltonian matrix corresponds to a single diabatic potential curve with a Coulombic {approx}1/t time dependence. An arbitrary number of other diabatic potential curves are flat, i.e., time independent and have arbitrary energies. Related states are coupled by constant interactions with the Coulomb state. The resulting nonstationary Schroedinger equation is solved by the method of contour integral. Probabilities of transitions to any other state are obtained as t{yields}{infinity} in a simple analytical form for the case when the Coulomb state is populated initially (at instant of time t{yields}+0). The formulas apply both to the cases when a horizontal diabatic potential curve is crossed by the Coulomb one and to a noncrossing situation. In the limit of weak coupling, the transition probabilities are interpreted in terms of a sequence of pairwise Landau-Zener-type transitions. Mapping of the Coulomb model onto an exactly solvable exponential multistate model is established. For the special two-state case, the well-known Nikitin model is recovered.

  12. Light-emitting self-assembled peptide nucleic acids exhibit both stacking interactions and Watson-Crick base pairing.

    PubMed

    Berger, Or; Adler-Abramovich, Lihi; Levy-Sakin, Michal; Grunwald, Assaf; Liebes-Peer, Yael; Bachar, Mor; Buzhansky, Ludmila; Mossou, Estelle; Forsyth, V Trevor; Schwartz, Tal; Ebenstein, Yuval; Frolow, Felix; Shimon, Linda J W; Patolsky, Fernando; Gazit, Ehud

    2015-04-01

    The two main branches of bionanotechnology involve the self-assembly of either peptides or DNA. Peptide scaffolds offer chemical versatility, architectural flexibility and structural complexity, but they lack the precise base pairing and molecular recognition available with nucleic acid assemblies. Here, inspired by the ability of aromatic dipeptides to form ordered nanostructures with unique physical properties, we explore the assembly of peptide nucleic acids (PNAs), which are short DNA mimics that have an amide backbone. All 16 combinations of the very short di-PNA building blocks were synthesized and assayed for their ability to self-associate. Only three guanine-containing di-PNAs-CG, GC and GG-could form ordered assemblies, as observed by electron microscopy, and these di-PNAs efficiently assembled into discrete architectures within a few minutes. The X-ray crystal structure of the GC di-PNA showed the occurrence of both stacking interactions and Watson-Crick base pairing. The assemblies were also found to exhibit optical properties including voltage-dependent electroluminescence and wide-range excitation-dependent fluorescence in the visible region.

  13. Light-emitting self-assembled peptide nucleic acids exhibit both stacking interactions and Watson-Crick base pairing

    NASA Astrophysics Data System (ADS)

    Berger, Or; Adler-Abramovich, Lihi; Levy-Sakin, Michal; Grunwald, Assaf; Liebes-Peer, Yael; Bachar, Mor; Buzhansky, Ludmila; Mossou, Estelle; Forsyth, V. Trevor; Schwartz, Tal; Ebenstein, Yuval; Frolow, Felix; Shimon, Linda J. W.; Patolsky, Fernando; Gazit, Ehud

    2015-05-01

    The two main branches of bionanotechnology involve the self-assembly of either peptides or DNA. Peptide scaffolds offer chemical versatility, architectural flexibility and structural complexity, but they lack the precise base pairing and molecular recognition available with nucleic acid assemblies. Here, inspired by the ability of aromatic dipeptides to form ordered nanostructures with unique physical properties, we explore the assembly of peptide nucleic acids (PNAs), which are short DNA mimics that have an amide backbone. All 16 combinations of the very short di-PNA building blocks were synthesized and assayed for their ability to self-associate. Only three guanine-containing di-PNAs—CG, GC and GG—could form ordered assemblies, as observed by electron microscopy, and these di-PNAs efficiently assembled into discrete architectures within a few minutes. The X-ray crystal structure of the GC di-PNA showed the occurrence of both stacking interactions and Watson-Crick base pairing. The assemblies were also found to exhibit optical properties including voltage-dependent electroluminescence and wide-range excitation-dependent fluorescence in the visible region.

  14. Ordering in classical Coulombic systems.

    SciTech Connect

    Schiffer, J. P.

    1998-01-22

    The author discusses the properties of classical Coulombic matter at low temperatures. It has been well known for some time [1,2] that infinite Coulombic matter will crystallize in body-centered cubic form when the quantity {Lambda} (the dimensionless ratio of the average two-particle Coulomb energy to the kinetic energy per particle) is larger than {approximately}175. But the systems of such particles that have been produced in the laboratory in ion traps, or ion beams, are finite with surfaces defined by the boundary conditions that have to be satisfied. This results in ion clouds with sharply defined curved surfaces, and interior structures that show up as a set of concentric layers that are parallel to the outer surface. The ordering does not appear to be cubic, but the charges on each shell exhibit a ''hexatic'' pattern of equilateral triangles that is the characteristic of liquid crystals. The curvature of the surfaces prevents the structures on successive shells from interlocking in any simple fashion. This class of structures was first found in simulations [3] and later in experiments [4].

  15. Comprehensive hydrophilic interaction and ion-pair reversed-phase liquid chromatography for analysis of di- to deca-oligonucleotides.

    PubMed

    Li, Qin; Lynen, Frédéric; Wang, Jian; Li, Hanlin; Xu, Guowang; Sandra, Pat

    2012-09-14

    A comprehensive two-dimensional HPLC approach with a high degree of orthogonality was developed for analysis of di- to deca-oligonucleotides (ONs). Hydrophilic interaction liquid chromatography (HILIC) was used in the first dimension, and ion-pair reversed-phase liquid chromatography (IP-RPLC) was employed in the second dimension. The two dimensions were connected via a ten-port valve interface equipped with octadecyl silica (ODS) traps to immobilize and focus the ONs eluting from the first dimension prior to IP-RPLC separation. An aqueous make-up flow was used for effective trapping. The comprehensive two-dimensional HPLC system was optimized with a mixture consisting of 27 oligonucleotide standards. An overall chromatographic peak capacity of 500 was obtained. The use of the volatile buffer triethylamine acetate in the second dimension allowed straightforward coupling to electrospray ionization mass spectrometry (ESI-MS) and detection of each ON in the negative ionization mode.

  16. An experimental investigation of the interaction between a pair of precessing vortices in a tangential vortex chamber

    NASA Astrophysics Data System (ADS)

    Dremov, S. V.; Shtork, S. I.; Skripkin, S. G.; Kabardin, I. K.

    2016-10-01

    This paper is devoted to experimental investigation of the interaction between the pair of precessing vortices in a tangential vortex chamber. The test section was the tangential vortex chamber with a cylindrical working area. The liquid was tangentially fed into the chamber through 12 rectangular nozzles. The swirl parameter varied in the range 0 ÷ 6.6, and the Reynolds number varied within 6000 ÷ 52000. On the basis of visualization materials the dependence of the precession frequency of the system of two vortices was obtained. For the quantitative investigation the optical methods of laser Doppler anemometry (LDA) and the Particle Image Velocimetry (PIV) were used. Information about vortices and recirculation zones was obtained from the optical measurements.

  17. Nonlinear interaction of instability waves and vortex-pairing noise in axisymmetric subsonic jets

    NASA Astrophysics Data System (ADS)

    Yang, Hai-Hua; Zhou, Lin; Zhang, Xing-Chen; Wan, Zhen-Hua; Sun, De-Jun

    2016-10-01

    A direct simulation with selected inflow forcing is performed for an accurate description of the jet flow field and far-field noise. The effects of the Mach number and heating on the acoustic field are studied in detail. The beam patterns and acoustic intensities are both varied as the change of the Mach number and temperature. The decomposition of the source terms of the Lilley-Goldstein (L-G) equation shows that the momentum and thermodynamic components lead to distinctly different beam patterns. Significant cancellation is found between the momentum and thermodynamic components at low polar angles for the isothermal jet and large polar angles for the hot jet. The cancellation leads to the minimum values of the far-field sound. Based on linear parabolized stability equation solutions, the nonlinear interaction model for sound prediction is built in combination with the L-G equation. The dominant beam patterns and their original locations predicted by the nonlinear model are in good agreement with the direct simulation results, and the predictions of sound pressure level (SPL) by the nonlinear model are relatively reasonable.

  18. Triplet p-wave pairing correlation in low-doped zigzag graphene nanoribbons

    NASA Astrophysics Data System (ADS)

    Ma, Tianxing; Yang, Fan; Huang, Zhongbing; Lin, Hai-Qing

    2017-02-01

    We reveal an edge spin triplet p–wave superconducting pairing correlation in slightly doped zigzag graphene nanoribbons. By employing a method that combines random-phase approximation, the finite-temperature determinant quantum Monte Carlo approach, and the ground-state constrained-path quantum Monte Carlo method, it is shown that such a spin-triplet pairing is mediated by the ferromagnetic fluctuations caused by the flat band at the edge. The spin susceptibility and effective pairing interactions at the edge strongly increase as the on-site Coulomb interaction increases, indicating the importance of electron-electron correlations. It is also found that the doping-dependent ground-state p-wave pairing correlation bears some similarity to the famous superconducting dome in the phase diagram of a high-temperature superconductor, while the spin correlation at the edge is weakened as the system is doped away from half filling.

  19. Triplet p-wave pairing correlation in low-doped zigzag graphene nanoribbons

    PubMed Central

    Ma, Tianxing; Yang, Fan; Huang, Zhongbing; Lin, Hai-Qing

    2017-01-01

    We reveal an edge spin triplet p–wave superconducting pairing correlation in slightly doped zigzag graphene nanoribbons. By employing a method that combines random-phase approximation, the finite-temperature determinant quantum Monte Carlo approach, and the ground-state constrained-path quantum Monte Carlo method, it is shown that such a spin-triplet pairing is mediated by the ferromagnetic fluctuations caused by the flat band at the edge. The spin susceptibility and effective pairing interactions at the edge strongly increase as the on-site Coulomb interaction increases, indicating the importance of electron-electron correlations. It is also found that the doping-dependent ground-state p-wave pairing correlation bears some similarity to the famous superconducting dome in the phase diagram of a high-temperature superconductor, while the spin correlation at the edge is weakened as the system is doped away from half filling. PMID:28186185

  20. Visualization of cofilin-actin and Ras-Raf interactions by bimolecular fluorescence complementation assays using a new pair of split Venus fragments.

    PubMed

    Ohashi, Kazumasa; Kiuchi, Tai; Shoji, Kazuyasu; Sampei, Kaori; Mizuno, Kensaku

    2012-01-01

    The bimolecular fluorescence complementation (BiFC) assay is a method for visualizing protein-protein interactions in living cells. To visualize the cofilin-actin interaction in living cells, a series of combinations of the N- and C-terminal fragments of Venus fused upstream or downstream of cofilin and actin were screened systematically. A new pair of split Venus fragments, Venus (1-210) fused upstream of cofilin and Venus (210-238) fused downstream of actin, was the most effective combination for visualizing the specific interaction between cofilin and actin in living cells. This pair of Venus fragments was also effective for detecting the active Ras-dependent interaction between H-Ras and Raf1 and the Ca(2+)-dependent interaction between calmodulin and its target M13 peptide. In vitro BiFC assays using the pair of purified BiFC probes provided the means to detect the specific interactions between cofilin and actin and between H-Ras and Raf1. In vivo and in vitro BiFC assays using the newly identified pair of Venus fragments will serve as a useful tool for measuring protein-protein interactions with high specificity and low background fluorescence and could be applied to the screening of inhibitors that block protein-protein interactions.

  1. Nucleon-nucleon correlations in heavy ion transfer reactions: Recent investigations at energies far below the Coulomb barrier

    NASA Astrophysics Data System (ADS)

    Corradi, Lorenzo

    2015-10-01

    Excitation functions of one- and two-neutron transfer channels have been measured for the 96Zr+40Ca and 116Sn+60Ni systems at bombarding energies ranging from the Coulomb barrier to ˜25% below. Target-like recoils have been identified in A, Z and velocity with the large solid angle magnetic spectrometer PRISMA. The experimental transfer probabilities have been compared, in absolute values and in slope, with semiclassical microscopic calculations which incorporate nucleon-nucleon pairing correlations. For the first time in a heavy ion collision, one was able to provide a consistent description of one and two neutron transfer reactions by incorporating, in the reaction mechanism, all known structure information of entrance and exit channels nuclei. In particular, there is no need to introduce any enhancement factor for the description of two neutron transfer, of course very important are the correlations induced by the pairing interaction.

  2. 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

  3. Optimal undulatory swimming for a single fish-like body and for a pair of interacting swimmers

    NASA Astrophysics Data System (ADS)

    Maertens, Audrey P.; Gao, Amy; Triantafyllou, Michael S.

    2017-02-01

    We establish through numerical simulation conditions for optimal undulatory propulsion for a single fish, and for a pair of hydrodynamically interacting fish, accounting for linear and angular recoil. We first employ systematic 2D simulations to identify conditions for minimal propulsive power of a self-propelled fish, and continue with targeted 3D simulations for a danio-like fish. We find that the Strouhal number, phase angle between heave and pitch at the trailing edge, and angle of attack are principal parameters. Angular recoil has significant impact on efficiency, while optimized body bending requires maximum bending amplitude upstream of the trailing edge. For 2D simulations, imposing a deformation based on measured displacement for carangiform swimming provides efficiency of 40%, which increases for an optimized profile to 57%; for a 3D fish, the corresponding increase is from 22% to 35%; all at Reynolds number 5000. Next, we turn to 2D simulation of two hydrodynamically interacting fish. We find that the upstream fish benefits energetically only for small distances. In contrast, the downstream fish can benefit at any position that allows interaction with the upstream wake, provided its body motion is timed appropriately with respect to the oncoming vortices. For an in-line configuration, one body length apart, the optimal efficiency of the downstream fish can increase to 66%; for an offset arrangement it can reach 81%. This proves that in groups of fish, energy savings can be achieved for downstream fish through interaction with oncoming vortices, even when the downstream fish lies directly inside the jet-like flow of an upstream fish.

  4. Base pairing interaction between 5'- and 3'-UTRs controls icaR mRNA translation in Staphylococcus aureus.

    PubMed

    Ruiz de los Mozos, Igor; Vergara-Irigaray, Marta; Segura, Victor; Villanueva, Maite; Bitarte, Nerea; Saramago, Margarida; Domingues, Susana; Arraiano, Cecilia M; Fechter, Pierre; Romby, Pascale; Valle, Jaione; Solano, Cristina; Lasa, Iñigo; Toledo-Arana, Alejandro

    2013-01-01

    The presence of regulatory sequences in the 3' untranslated region (3'-UTR) of eukaryotic mRNAs controlling RNA stability and translation efficiency is widely recognized. In contrast, the relevance of 3'-UTRs in bacterial mRNA functionality has been disregarded. Here, we report evidences showing that around one-third of the mapped mRNAs of the major human pathogen Staphylococcus aureus carry 3'-UTRs longer than 100-nt and thus, potential regulatory functions. We selected the long 3'-UTR of icaR, which codes for the repressor of the main exopolysaccharidic compound of the S. aureus biofilm matrix, to evaluate the role that 3'-UTRs may play in controlling mRNA expression. We showed that base pairing between the 3'-UTR and the Shine-Dalgarno (SD) region of icaR mRNA interferes with the translation initiation complex and generates a double-stranded substrate for RNase III. Deletion or substitution of the motif (UCCCCUG) within icaR 3'-UTR was sufficient to abolish this interaction and resulted in the accumulation of IcaR repressor and inhibition of biofilm development. Our findings provide a singular example of a new potential post-transcriptional regulatory mechanism to modulate bacterial gene expression through the interaction of a 3'-UTR with the 5'-UTR of the same mRNA.

  5. Nonlinear interaction between a pair of oblique modes in a supersonic mixing layer: Long-wave limit

    NASA Technical Reports Server (NTRS)

    Balsa, Thomas F.; Gartside, James

    1995-01-01

    The nonlinear interaction between a pair of symmetric, oblique, and spatial instability modes is studied in the long-wave limit using asymptotic methods. The base flow is taken to be a supersonic mixing layer whose Mach number is such that the corresponding vortex sheet is marginally stable according to Miles' criterion. It is shown that the amplitude of the mode obeys a nonlinear integro-differential equation. Numerical solutions of this equation show that, when the obliqueness angle is less than pi/4, the effect of the nonlinearity is to enhance the growth rate of the instability. The solution terminates in a singularity at a finite streamwise location. This result is reminiscent of that obtained in the vicinity of the neutral point by other authors in several different types of flows. On the other hand, when the obliqueness angle is more than pi/4, the streamwise development of the amplitude is characterized by a series of modulations. This arises from the fact that the nonlinear term in the amplitude equation may be either stabilizing or destabilizing, depending on the value of the streamwise coordinate. However, even in this case the amplitude of the disturbance increases, though not as rapidly as in the case for which the angle is less than pi/4. Quite generally then, the nonlinear interaction between two oblique modes in a supersonic mixing layer enhances the growth of the disturbance.

  6. Long-range interactions from the many-pair expansion: A different avenue to dispersion in DFT

    NASA Astrophysics Data System (ADS)

    de Silva, Piotr; Zhu, Tianyu; Van Voorhis, Troy

    2017-01-01

    One of the several problems that plague majority of density functional theory calculations is their inability to properly account for long-range correlations giving rise to dispersion forces. The recently proposed many-pair expansion (MPE) [T. Zhu et al., Phys. Rev. B 93, 201108(R) (2016)] is a hierarchy of approximations that systematically corrects any deficiencies of an approximate functional to finally converge to the exact energy. This is achieved by decomposing the total density into a sum of two-electron densities and accounting for successive two-, four-, six-,… electron interactions. Here, we show that already low orders of MPE expansion recover the dispersion energy accurately. To this end, we employ the Pariser-Parr-Pople Hamiltonian and study the behavior of long-range interactions in trans-polyacetylene as well as stacks of ethylene and benzene molecules. We also show how convergence of the expansion is affected by electron conjugation and the choice of the density partitioning.

  7. Exact Solutions for Pairing Correlations Among Protons and Neutrons

    NASA Astrophysics Data System (ADS)

    Miora, Madeleine; Launey, Kristina; Kekejian, David; Draayer, Jerry; Pan, Feng

    2017-01-01

    Using the nuclear shell model we are able to achieve, for the first time, exact solutions for pairing correlations for light to medium-mass nuclei, including the challenging proton-neutron pairs, while also identifying the primary physics involved. We utilize a new Hamiltonian with only two adjustable parameters. In addition to a single-particle energy term and the Coulomb potential, the shell-model Hamiltonian consists of isovector T=1 pairing interaction and average proton-neutron isoscalar T=0 interaction. The T=0 term describes the average interaction between non-paired protons and neutrons. This Hamiltonian is exactly solvable, but calculations represent a challenge, as they require highly non-linear equations to be computed. With this model, including from 3 to 7 single-particle energy levels, we can reproduce experimental data for 0+ state energies for isotopes with mass A=10 through A=62 exceptionally well including isotopes from He to Ge. These results provide a further understanding for the key role of proton-neutron pairing correlations in nuclei, which is especially important for waiting-point nuclei on the rp-path of nucleosynthesis. We acknowledge support from the National Science Foundation (grant #1262890, OCI-0904874, and ACI-1516338), DOE (DE-SC0005248), SURA, and CUSTIPEN.

  8. Tabletop nucleosynthesis driven by cluster Coulomb explosion.

    PubMed

    Last, Isidore; Jortner, Joshua

    2006-10-27

    Coulomb explosion of completely ionized (CH4)n, (NH3)n, and (H2O)n clusters will drive tabletop nuclear reactions of protons with 12C6+, 14N7+, and 16O8+ nuclei, extending the realm of nuclear reactions driven by ultraintense laser-heterocluster interaction. The realization for nucleosynthesis in exploding cluster beams requires complete electron stripping from the clusters (at laser intensities I(M) > or = 10(19) W cm(-2)), the utilization of nanodroplets of radius 300-700 A for vertical ionization, and the attainment of the highest energies for the nuclei (i.e., approximately 30 MeV for heavy nuclei and approximately 3 MeV for protons).

  9. Relativistic Coulomb excitation of 88Kr

    NASA Astrophysics Data System (ADS)

    Moschner, K.; Blazhev, A.; Jolie, J.; Warr, N.; Boutachkov, P.; Bednarczyk, P.; Sieja, K.; Algora, A.; Ameil, F.; Bentley, M. A.; Brambilla, S.; Braun, N.; Camera, F.; Cederkäll, J.; Corsi, A.; Danchev, M.; DiJulio, D.; Fahlander, C.; Gerl, J.; Giaz, A.; Golubev, P.; Górska, M.; Grebosz, J.; Habermann, T.; Hackstein, M.; Hoischen, R.; Kojouharov, I.; Kurz, N.; Mǎrginean, N.; Merchán, E.; Möller, T.; Naqvi, F.; Nara Singh, B. S.; Nociforo, C.; Pietralla, N.; Pietri, S.; Podolyák, Zs.; Prochazka, A.; Reese, M.; Reiter, P.; Rudigier, M.; Rudolph, D.; Sava, T.; Schaffner, H.; Scruton, L.; Taprogge, J.; Thomas, T.; Weick, H.; Wendt, A.; Wieland, O.; Wollersheim, H.-J.

    2016-11-01

    To investigate the systematics of mixed-symmetry states in N =52 isotones, a relativistic Coulomb excitation experiment was performed during the PreSPEC campaign at the GSI Helmholtzzentrum für Schwerionenforschung to determine E 2 transition strengths to 2+ states of the radioactive nucleus 88Kr. Absolute transition rates could be measured towards the first and third 2+ states. For the latter a mixed-symmetry character is suggested on the basis of the indication for a strong M 1 transition to the fully symmetric 21+ state, extending the knowledge of the N =52 isotones below Z =40 . A comparison with the proton-neutron interacting boson model and shell-model predictions is made and supports the assignment.

  10. Derivation of Pitzer Interaction Parameters for an Aqueous Species Pair of Sodium and Iron(II)-Citrate Complex

    NASA Astrophysics Data System (ADS)

    Jang, J. H.; Nemer, M.

    2015-12-01

    The U.S. DOE Waste Isolation Pilot Plant (WIPP) is a deep underground repository for the permanent disposal of transuranic (TRU) radioactive waste. The WIPP is located in the Permian Delaware Basin near Carlsbad, New Mexico, U.S.A. The TRU waste includes, but is not limited to, iron-based alloys and the complexing agent, citric acid. Iron is also present from the steel used in the waste containers. The objective of this analysis is to derive the Pitzer activity coefficients for the pair of Na+ and FeCit- complex to expand current WIPP thermodynamic database. An aqueous model for the dissolution of Fe(OH)2(s) in a Na3Cit solution was fitted to the experimentally measured solubility data. The aqueous model consists of several chemical reactions and related Pitzer interaction parameters. Specifically, Pitzer interaction parameters for the Na+ and FeCit- pair (β(0), β(1), and Cφ) plus the stability constant for species of FeCit- were fitted to the experimental data. Anoxic gloveboxes were used to keep the oxygen level low (<1 ppm) throughout the experiments due to redox sensitivity. EQ3NR, a computer program for geochemical aqueous speciation-solubility calculations, packaged in EQ3/6 v.8.0a, calculates the aqueous speciation and saturation index using an aqueous model addressed in EQ3/6's database. The saturation index indicates how far the system is from equilibrium with respect to the solid of interest. Thus, the smaller the sum of squared saturation indices that the aqueous model calculates for the given number of experiments, the more closely the model attributes equilibrium to each individual experiment with respect to the solid of interest. The calculation of aqueous speciation and saturation indices was repeated by adjusting stability constant of FeCit-, β(0), β(1), and Cφ in the database until the values are found that make the sum of squared saturation indices the smallest for the given number of experiments. Results will be presented at the time of

  11. Isovector spin-singlet (T = 1, S = 0) and isoscalar spin-triplet (T = 0, S = 1) pairing interactions and spin-isospin response

    NASA Astrophysics Data System (ADS)

    Sagawa, H.; Bai, C. L.; Colò, G.

    2016-08-01

    We review several experimental and theoretical advances that emphasize common aspects of the study of spin-singlet, T = 1, and spin-triplet, T = 0, pairing correlations in nuclei. We first discuss various empirical evidence of the special role played by the T = 1 pairing interaction. In particular, we show the peculiar features of the nuclear pairing interaction in the low-density regime, and possible outcomes such as the BCS-BEC crossover in nuclear matter and, in an analogous way, in loosely bound nuclei. We then move to the competition between T = 1 and T = 0 pairing correlations. The effect of such competition on the low-lying spectra is studied in N = Z odd-odd nuclei by using a three-body model; in this case, it is shown that the inversion of the {J}π ={0}+ and {J}π ={1}+ states near the ground state, and the strong magnetic dipole transitions between them, can be considered as a clear manifestation of strong T = 0 pairing correlations in these nuclei. The effect of T = 0 pairing correlations is also quite evident if one studies charge-changing transitions. The Gamow-Teller (GT) states in N=Z+2 nuclei are studied here by using self-consistent Hartree-Fock-Bogoliubov (HFB) plus quasiparticle random-phase approximation calculations in which the T = 0 pairing interaction is taken into account. Strong GT states are found, near the ground state of daughter nuclei; these are compared with available experimental data from charge-exchange reactions, and such comparison can pinpoint the value of the strength of the T = 0 interaction. Pair transfer reactions are eventually discussed. While two-neutron transfer has long been proposed as a tool to measure the T = 1 superfluidity in the nuclear ground states, the study of deuteron transfer is still in its infancy, despite its potential interest for revealing effects coming from both T = 1 and T = 0 interactions. We also point out that the reaction mechanism may mask the strong pair transfer amplitudes predicted by the

  12. Beyond the Rayleigh instability limit for multicharged finite systems: from fission to Coulomb explosion.

    PubMed

    Last, Isidore; Levy, Yaakov; Jortner, Joshua

    2002-07-09

    We address the stability of multicharged finite systems driven by Coulomb forces beyond the Rayleigh instability limit. Our exploration of the nuclear dynamics of heavily charged Morse clusters enabled us to vary the range of the pair potential and of the fissibility parameter, which results in distinct fragmentation patterns and in the angular distributions of the fragments. The Rayleigh instability limit separates between nearly binary (or tertiary) spatially unisotropic fission and spatially isotropic Coulomb explosion into a large number of small, ionic fragments. Implications are addressed for a broad spectrum of dynamics in chemical physics, radiation physics of ultracold gases, and biophysics, involving the fission of clusters and droplets, the realization of Coulomb explosion of molecular clusters, the isotropic expansion of optical molasses, and the Coulomb instability of "isolated" proteins.

  13. A semi-analytical calculation of the electrostatic pair interaction between nonuniformly charged colloidal spheres at an air-water interface.

    PubMed

    Lian, Zengju

    2016-07-07

    We study the electrostatic pair interaction between two nonuniformly like-charged colloidal spheres trapped in an air-water interface. Under the linear Poisson-Boltzmann approximation, a general form of the electrostatic potential for the system is shown in terms of multipole expansions. After combining the translation-rotation transform of the coordinates with the numerical multipoint collection, we give a semi-analytical result of the electrostatic pair interaction between the colloids. The pair interaction changes quantitatively or even qualitatively with different distributions of the surface charges on the particles. Because of the anisotropic distribution of the surface charge and the asymmetric dielectric medium, the dipole moment of the ion cloud associating with the particle orients diagonally to the air-water interface with an angle α. When the angle is large, the colloids interact repulsively, while they attract each other when the angle is small. The attractive colloids may be "Janus-like" charged and be arranged with some specific configurations. Whatever the repulsions or the attractions, they all decay asymptotically ∝1/d(3) (d is the center-center distance of the particles) which is consistent with our general acknowledge. The calculation results also provide an insight of the effect of the ion concentration, particle size, and the total charge of the particle on the pair interaction between the particles.

  14. Coulomb glass in the random phase approximation

    NASA Astrophysics Data System (ADS)

    Basylko, S. A.; Onischouk, V. A.; Rosengren, A.

    2002-01-01

    A three-dimensional model of the electrons localized on randomly distributed donor sites of density n and with the acceptor charge uniformly smeared on these sites, -Ke on each, is considered in the random phase approximation (RPA). For the case K=1/2 the free energy, the density of the one-site energies (DOSE) ɛ, and the pair OSE correlators are found. In the high-temperature region (e2n1/3/T)<1 (T is the temperature) RPA energies and DOSE are in a good agreement with the corresponding data of Monte Carlo simulations. Thermodynamics of the model in this region is similar to the one of an electrolyte in the regime of Debye screening. In the vicinity of the Fermi level μ=0 the OSE correlations, depending on sgn(ɛ1.ɛ2) and with very slow decoupling law, have been found. The main result is that even in the temperature range where the energy of a Coulomb glass is determined by Debye screening effects, the correlations of the long-range nature between the OSE still exist.

  15. The Effects of Thinking Aloud Pair Problem Solving on High School Students' Chemistry Problem-Solving Performance and Verbal Interactions

    NASA Astrophysics Data System (ADS)

    Jeon, Kyungmoon; Huffman, Douglas; Noh, Taehee

    2005-10-01

    This study investigated the effects of a thinking aloud pair problem solving (TAPPS) approach on students' chemistry problem-solving performance and verbal interactions. A total of 85 eleventh grade students from three classes in a Korean high school were randomly assigned to one of three groups; either individually using a problem-solving strategy, using a problem-solving strategy with TAPPS, or the control group. After instruction, students' problem-solving performance was examined. The results showed that students in both the individual and TAPPS groups performed better than those in the control group on recalling the related law and mathematical execution, while students in the TAPPS group performed better than those in the other groups on conceptual knowledge. To investigate the verbal behaviors using TAPPS, verbal behaviors of solvers and listeners were classified into 8 categories. Listeners' verbal behavior of "agreeing" and "pointing out", and solvers' verbal behavior of "modifying" were positively related with listeners' problem-solving performance. There was, however, a negative correlation between listeners' use of "point out" and solvers' problem-solving performance. The educational implications of this study are discussed.

  16. Implementation of Pair Work and Group Work for Creation of Interaction Opportunities for Learners in Large Classes: The Viability of the Two Strategies

    ERIC Educational Resources Information Center

    Otienoh, Ruth O.

    2015-01-01

    This paper is based on an action research carried out in two Kenyan Primary schools in Nairobi. The purpose was to implement group work and pair work to improve teaching and learning in large classes by creating interaction opportunities for learners. This was a mixed method study of dominant/less dominant design where interviews and structured…

  17. Young Learners' Interactional Development in Task-Based Paired-Assessment in Their First and Foreign Languages: A Case of English Learners in China

    ERIC Educational Resources Information Center

    Butler, Yuko Goto; Zeng, Wei

    2015-01-01

    In response to the growing interest in evaluating young learners' foreign language (FL) performance, this study aims to deepen our understanding of young learners' developmental differences in interaction during task-based paired-language assessments. To examine age effects separately from the effect of general language proficiency, we analysed…

  18. Heavy quarks, gluons and the confinement potential in Coulomb gauge

    SciTech Connect

    Popovici, Carina; Watson, Peter; Reinhardt, Hugo

    2011-05-23

    We consider the heavy quark limit of Coulomb gauge QCD, with the truncation of the Yang-Mills sector to include only (dressed) two-point functions. We find that the rainbow-ladder approximation to the gap and Bethe-Salpeter equations is nonperturbatively exact and moreover, we provide a direct connection between the temporal gluon propagator and the quark confinement potential. Further, we show that only bound states of color singlet quark-antiquark (meson) and quark-quark (SU(2) baryon) pairs are physically allowed.

  19. Electronic cooling via interlayer Coulomb coupling in multilayer epitaxial graphene.

    PubMed

    Mihnev, Momchil T; Tolsma, John R; Divin, Charles J; Sun, Dong; Asgari, Reza; Polini, Marco; Berger, Claire; de Heer, Walt A; MacDonald, Allan H; Norris, Theodore B

    2015-09-24

    In van der Waals bonded or rotationally disordered multilayer stacks of two-dimensional (2D) materials, the electronic states remain tightly confined within individual 2D layers. As a result, electron-phonon interactions occur primarily within layers and interlayer electrical conductivities are low. In addition, strong covalent in-plane intralayer bonding combined with weak van der Waals interlayer bonding results in weak phonon-mediated thermal coupling between the layers. We demonstrate here, however, that Coulomb interactions between electrons in different layers of multilayer epitaxial graphene provide an important mechanism for interlayer thermal transport, even though all electronic states are strongly confined within individual 2D layers. This effect is manifested in the relaxation dynamics of hot carriers in ultrafast time-resolved terahertz spectroscopy. We develop a theory of interlayer Coulomb coupling containing no free parameters that accounts for the experimentally observed trends in hot-carrier dynamics as temperature and the number of layers is varied.

  20. Electronic cooling via interlayer Coulomb coupling in multilayer epitaxial graphene

    PubMed Central

    Mihnev, Momchil T.; Tolsma, John R.; Divin, Charles J.; Sun, Dong; Asgari, Reza; Polini, Marco; Berger, Claire; de Heer, Walt A.; MacDonald, Allan H.; Norris, Theodore B.

    2015-01-01

    In van der Waals bonded or rotationally disordered multilayer stacks of two-dimensional (2D) materials, the electronic states remain tightly confined within individual 2D layers. As a result, electron–phonon interactions occur primarily within layers and interlayer electrical conductivities are low. In addition, strong covalent in-plane intralayer bonding combined with weak van der Waals interlayer bonding results in weak phonon-mediated thermal coupling between the layers. We demonstrate here, however, that Coulomb interactions between electrons in different layers of multilayer epitaxial graphene provide an important mechanism for interlayer thermal transport, even though all electronic states are strongly confined within individual 2D layers. This effect is manifested in the relaxation dynamics of hot carriers in ultrafast time-resolved terahertz spectroscopy. We develop a theory of interlayer Coulomb coupling containing no free parameters that accounts for the experimentally observed trends in hot-carrier dynamics as temperature and the number of layers is varied. PMID:26399955

  1. Instabilities of Coulomb phases and quark confinement in QCD

    SciTech Connect

    Asorey, Manuel; Santagata, Alessandro

    2009-01-01

    The Gribov picture to quark confinement is based on the Coulomb phase instability due to the very large values that the effective α{sub s} coupling constant can reach in the infrared regime. The Gribov instability is driven by a vacuum decay into light quarks beyond a critical value of the coupling constant α{sub s}3π(1-√(2/3))/4 (for SU(3) gauge group). From first principles it has been shown the existence of an instability of the Coulomb phase in pure gauge theories for α≥√(2), much beyond the Gribov critical value. In this paper we analyze the effect of dynamical quarks in the instability of the Coulomb phase. We find a critical value of the coupling α=√(3) where a quark-antiquark pair creation mechanism leads to vacuum instability. However, the new critical value turns out to be larger than the pure gauge critical value α=√(2), unlike it is expected in the standard Gribov scenario. The result is analytically derived from first principles and provides further consistency to the picture where quark confinement is mainly driven by gluonic fluctuation instabilities.

  2. Coulombic contribution and fat center vortex model

    SciTech Connect

    Rafibakhsh, Shahnoosh; Deldar, Sedigheh

    2007-02-27

    The fat (thick) center vortex model is one of the phenomenological models which is fairly successful to interpret the linear potential between static sources. However, the Coulombic part of the potential has not been investigated by the model yet. In an attempt to get the Coulombic contribution and to remove the concavity of the potentials, we are studying different vortex profiles and vortex sizes.

  3. Computer simulation of acetonitrile and methanol with ab initio-based pair potentials

    NASA Astrophysics Data System (ADS)

    Hloucha, M.; Sum, A. K.; Sandler, S. I.

    2000-10-01

    This study address the adequacy of ab initio pair interaction energy potentials for the prediction of macroscopic properties. Recently, Bukowski et al. [J. Phys. Chem. A 103, 7322 (1999)] performed a comprehensive study of the potential energy surfaces for several pairs of molecules using symmetry-adapted perturbation theory. These ab initio energies were then fit to an appropriate site-site potential form. In an attempt to bridge the gap between ab initio interaction energy information and macroscopic properties prediction, we performed Gibbs ensemble Monte Carlo (GEMC) simulations using their developed pair potentials for acetonitrile and methanol. The simulations results show that the phase behavior of acetonitrile is well described by just the pair interaction potential. For methanol, on the other hand, pair interactions are insufficient to properly predict its vapor-liquid phase behavior, and its saturated liquid density. We also explored simplified forms for representing the ab initio interaction energies by refitting a selected range of the data to a site-site Lennard-Jones and to a modified Buckingham (exponential-6) potentials plus Coulombic interactions. These were also used in GEMC simulations in order to evaluate the quality and computational efficiency of these different potential forms. It was found that the phase behavior prediction for acetonitrile and methanol are highly dependent on the details of the interaction potentials developed.

  4. Phase transitions of dense neutron matter with generalized Skyrme interaction to superfluid states with triplet pairing in strong magnetic field

    NASA Astrophysics Data System (ADS)

    Tarasov, A. N.

    2012-12-01

    A generalized non-relativistic Fermi-liquid approach was used to find analytical formulas for temperatures Tc1(n, H) and Tc2(n, H) (which are functions nonlinear of density n and linear of magnetic field H) of phase transitions in spatially uniform dense pure neutron matter from normal to superfluid states with spin-triplet p-wave pairing (similar to anisotropic superfluid phases 3He-A1 and 3He-A2) in steady and homogeneous strong magnetic field (but |μn| H ll Ec < ɛF(n), where μn is the magnetic dipole moment of a neutron, Ec is the cutoff energy and ɛF(n) is the Fermi energy in neutron matter). General formulas for Tc1, 2 (n, H) (valid for arbitrary parameterization of the effective Skyrme interaction in neutron matter) are specified here for generalized BSk18 parameterization of the Skyrme forces (with additional terms dependent on density n) on the interval 0.3 n0 < n < nc (BSk18) ≍ 2.7952 · n0, where n0 = 0.17 fm-3 is nuclear density and at critical density nc(BSk18) triplet superfluidity disappears, Tc0(n, cH = 0) = 0. Expressions for phase transition temperatures Tc0(n)<0.09MeV (at Ec = 10MeV) and Tc1, 2(n, H) are realistic non-monotone functions of density n for BSk18 parameterization of the Skyrme forces (contrary to their monotone increase for all previous BSk parameterizations). Phase transitions to superfluid states of such type might occur in liquid outer core of magnetars (strongly magnetized neutron stars).

  5. Effects of adiabatic, relativistic, and quantum electrodynamics interactions on the pair potential and thermophysical properties of helium.

    PubMed

    Cencek, Wojciech; Przybytek, Michał; Komasa, Jacek; Mehl, James B; Jeziorski, Bogumił; Szalewicz, Krzysztof

    2012-06-14

    The adiabatic, relativistic, and quantum electrodynamics (QED) contributions to the pair potential of helium were computed, fitted separately, and applied, together with the nonrelativistic Born-Oppenheimer (BO) potential, in calculations of thermophysical properties of helium and of the properties of the helium dimer. An analysis of the convergence patterns of the calculations with increasing basis set sizes allowed us to estimate the uncertainties of the total interaction energy to be below 50 ppm for interatomic separations R smaller than 4 bohrs and for the distance R = 5.6 bohrs. For other separations, the relative uncertainties are up to an order of magnitude larger (and obviously still larger near R = 4.8 bohrs where the potential crosses zero) and are dominated by the uncertainties of the nonrelativistic BO component. These estimates also include the contributions from the neglected relativistic and QED terms proportional to the fourth and higher powers of the fine-structure constant α. To obtain such high accuracy, it was necessary to employ explicitly correlated Gaussian expansions containing up to 2400 terms for smaller R (all R in the case of a QED component) and optimized orbital bases up to the cardinal number X = 7 for larger R. Near-exact asymptotic constants were used to describe the large-R behavior of all components. The fitted potential, exhibiting the minimum of -10.996 ± 0.004 K at R = 5.608 0 ± 0.000 1 bohr, was used to determine properties of the very weakly bound (4)He(2) dimer and thermophysical properties of gaseous helium. It is shown that the Casimir-Polder retardation effect, increasing the dimer size by about 2 Å relative to the nonrelativistic BO value, is almost completely accounted for by the inclusion of the Breit-interaction and the Araki-Sucher contributions to the potential, of the order α(2) and α(3), respectively. The remaining retardation effect, of the order of α(4) and higher, is practically negligible for the bound

  6. Investigation of the production of electron-positron pairs in nucleon-nucleon interactions with the HADES detector

    SciTech Connect

    Lapidus, K. O.

    2010-06-15

    The inclusive production of electron-positron pairs in proton-proton and deuteron-proton collisions at a beam kinetic energy of 1.25 GeV per nucleon was studied with the HADES (High Acceptance Dielectron Spectrometer) detector. The main objective of the deuteron-proton experiment was to investigate pair production in quasifree neutron-proton collisions. In the invariant-mass region M > 140 MeV/c{sup 2}, the invariant-mass spectrum determined in this channel shows a significant enhancement of the pair yield in relation to that in the case of proton-proton collisions.

  7. 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

  8. Violation of detailed balance for charge-transfer statistics in Coulomb-blockade systems

    NASA Astrophysics Data System (ADS)

    Stegmann, Philipp; König, Jürgen

    2017-03-01

    We discuss the possibility to generate in Coulomb-blockade systems steady states that violate detailed balance. This includes both voltage biased and non-biased scenarios. The violation of detailed balance yields that the charge-transfer statistics for electrons tunneling into an island experiencing strong Coulomb interaction is different from the statistics for tunneling out. This can be experimentally tested by time-resolved measurement of the island's charge state. We demonstrate this claim for two model systems.

  9. Three-Body Wave Functions in the Continuum: Application to the Repulsive Coulomb Case

    NASA Astrophysics Data System (ADS)

    Garrido, E.; Kievsky, A.; Viviani, M.

    2017-03-01

    In this work we describe a method that permits to obtain full three-body continuum wave functions regardless the short- or long-range character of the two-body potentials involved. Within this method all the possible incoming channels are automatically taken into account. When applied to systems where only the repulsive Coulomb interaction enters the method provides the corresponding regular three-body Coulomb functions, from which their irregular partners can be obtained.

  10. Coulomb and even-odd effects in cold and super-asymmetric fragmentation for thermal neutron induced fission of 235U

    NASA Astrophysics Data System (ADS)

    Montoya, M.

    2016-07-01

    Even-odd effects of the maximal total kinetic energy (Kmax) as a function of charge (Z) and mass (A) of fragments from thermal neutron induced fission of actinides are questioned by other authors. In this work, visiting old results on thermal neutron induced fission of 235U, those even-odd effects are reconfirmed. The cases seeming to contradict even-odd effects are interpreted with the Coulomb effect hypothesis. According to Coulomb effect hypothesis, Kmax is equal to the Coulomb interaction energy of the most compact scission configuration. As a consequence, between two isobaric charge splits with similar Q-values, the more asymmetrical one will get the more compact scission configuration and then it will reach the higher Kmax-value. In some cases, the more asymmetrical charge split corresponds, by coincidence, to an odd charge split; consequently its higher Kmax-value may be misinterpreted as anti-even-odd effect. Another experimental result reported in the literature is the increasing of even-odd effects on charge distribution on the more asymmetrical fragmentations region. In this region, the difference between Kmax and Q-values increases with asymmetry, which means that the corresponding scission configuration needs higher total deformation energy to occur. Higher deformation energy of the fragments implies lower free energy to break nucleon pairs. Consequently, in the asymmetric fragmentation region, the even-odd effects of the distribution of proton number and neutron number must increase with asymmetry.

  11. Numerical approach to Coulomb gauge QCD

    SciTech Connect

    Matevosyan, Hrayr H.; Szczepaniak, Adam P.; Bowman, Patrick O.

    2008-07-01

    We calculate the ghost two-point function in Coulomb gauge QCD with a simple model vacuum gluon wave function using Monte Carlo integration. This approach extends the previous analytic studies of the ghost propagator with this ansatz, where a ladder-rainbow expansion was unavoidable for calculating the path integral over gluon field configurations. The new approach allows us to study the possible critical behavior of the coupling constant, as well as the Coulomb potential derived from the ghost dressing function. We demonstrate that IR enhancement of the ghost correlator or Coulomb form factor fails to quantitatively reproduce confinement using Gaussian vacuum wave functional.

  12. Conductance of a proximitized nanowire in the Coulomb blockade regime

    NASA Astrophysics Data System (ADS)

    van Heck, B.; Lutchyn, R. M.; Glazman, L. I.

    2016-06-01

    We identify the leading processes of electron transport across finite-length segments of proximitized nanowires and build a quantitative theory of their two-terminal conductance. In the presence of spin-orbit interaction, a nanowire can be tuned across the topological transition point by an applied magnetic field. Due to a finite segment length, electron transport is controlled by the Coulomb blockade. Upon increasing of the field, the shape and magnitude of the Coulomb blockade peaks in the linear conductance are defined, respectively, by Andreev reflection, single-electron tunneling, and resonant tunneling through the Majorana modes emerging after the topological transition. Our theory provides the framework for the analysis of experiments with proximitized nanowires [such as reported in S. M. Albrecht et al., Nature (London) 531, 206 (2016), 10.1038/nature17162] and identifies the signatures of the topological transition in the two-terminal conductance.

  13. Coulomb effects in low-energy nuclear fragmentation

    NASA Technical Reports Server (NTRS)

    Wilson, John W.; Chun, Sang Y.; Badavi, Francis F.; John, Sarah

    1993-01-01

    Early versions of the Langley nuclear fragmentation code NUCFRAG (and a publicly released version called HZEFRG1) assumed straight-line trajectories throughout the interaction. As a consequence, NUCFRAG and HZEFRG1 give unrealistic cross sections for large mass removal from the projectile and target at low energies. A correction for the distortion of the trajectory by the nuclear Coulomb fields is used to derive fragmentation cross sections. A simple energy-loss term is applied to estimate the energy downshifts that greatly alter the Coulomb trajectory at low energy. The results, which are far more realistic than prior versions of the code, should provide the data base for future transport calculations. The systematic behavior of charge-removal cross sections compares favorably with results from low-energy experiments.

  14. Glassy Dynamics in Geometrically Frustrated Coulomb Liquids without Disorder

    NASA Astrophysics Data System (ADS)

    Mahmoudian, Samiyeh; Rademaker, Louk; Ralko, Arnaud; Fratini, Simone; Dobrosavljević, Vladimir

    2015-07-01

    We show that introducing long-range Coulomb interactions immediately lifts the massive ground state degeneracy induced by geometric frustration for electrons on quarter-filled triangular lattices in the classical limit. Important consequences include the stabilization of a stripe-ordered crystalline (global) ground state, but also the emergence of very many low-lying metastable states with amorphous "stripe-glass" spatial structures. Melting of the stripe order thus leads to a frustrated Coulomb liquid at intermediate temperatures, showing remarkably slow (viscous) dynamics, with very long relaxation times growing in Arrhenius fashion upon cooling, as typical of strong glass formers. On shorter time scales, the system falls out of equilibrium and displays the aging phenomena characteristic of supercooled liquids above the glass transition. Our results show remarkable similarity with the recent observations of charge-glass behavior in ultraclean triangular organic materials of the θ -(BEDT -TTF )2 family.

  15. Lone pair⋯π interactions involving carbonyl π-systems: Experimental and theoretical study of the complexes of COF2 and COFCl with dimethyl ether

    NASA Astrophysics Data System (ADS)

    Geboes, Yannick; De Proft, Frank; Herrebout, Wouter A.

    2016-09-01

    In this theoretical and experimental study, the ability of carbonyl fluoride (COF2) and carbonyl chloride fluoride (COFCl) to form noncovalent interactions with the Lewis base dimethyl ether (DME) is assessed. From ab initio calculations, two stable complexes are found for COF2·DME, both formed through a lone pair⋯π interaction. FTIR measurements on liquefied noble gas solutions, supported by ab initio calculations, statistical thermodynamical calculations and Monte Carle Free Energy Perturbation calculations, show that a 1:1 lone pair⋯π bonded complex is found in solution, with an experimental complexation enthalpy of -14.5(3) kJ mol-1. For COFCl·DME three lone pair⋯π complexes, as well as a Cl⋯O halogen bonded complex, are found from ab initio calculations. Experimentally, clear complex bands for 1:1 lone pair⋯π complexes are observed, with an experimental complexation enthalpy of -11.4(2) kJ mol-1. Furthermore, indications of the presence of a small amount of the halogen bonded complex are also observed.

  16. Theoretical Study on the Dual Behavior of XeO3 and XeF4 toward Aromatic Rings: Lone Pair-π versus Aerogen-π Interactions.

    PubMed

    Bauzá, Antonio; Frontera, Antonio

    2015-12-01

    In this study, several lone pair-π and aerogen-π complexes between XeO3 and XeF4 and aromatic rings with different electronic natures (benzene, trifluorobenzene, and hexafluorobenzene) are optimized at the RI-MP2/aug-cc-pVTZ level of theory. All complexes are characterized as true minima by frequency analysis calculations. The donor/acceptor role of the ring in the complexes is analyzed using the natural bond orbital computational tool, showing a remarkable contribution of orbital interactions to the global stabilization of the aerogen-π complexes. Finally, Bader's AIM analysis of several complexes is performed to further characterize the lone pair-π and aerogen-π interactions.

  17. Crystallization in two-component Coulomb systems.

    PubMed

    Bonitz, M; Filinov, V S; Fortov, V E; Levashov, P R; Fehske, H

    2005-12-02

    The analysis of Coulomb crystallization is extended from one-component to two-component plasmas. Critical parameters for the existence of Coulomb crystals are derived for both classical and quantum crystals. In the latter case, a critical mass ratio of the two charged components is found, which is of the order of 80. Thus, holes in semiconductors with sufficiently flat valence bands are predicted to spontaneously order into a regular lattice. Such hole crystals are intimately related to ion Coulomb crystals in white dwarf and neutron stars as well as to ion crystals produced in the laboratory. A unified phase diagram of two-component Coulomb crystals is presented and is verified by first-principles computer simulations.

  18. Coulomb Energy Differences in T = 1 Mirror Rotational Bands in 50Fe and 50Cr

    NASA Astrophysics Data System (ADS)

    Lenzi, S. M.; Mărginean, N.; Napoli, D. R.; Ur, C. A.; Zuker, A. P.; de Angelis, G.; Algora, A.; Axiotis, M.; Bazzacco, D.; Belcari, N.; Bentley, M. A.; Bizzeti, P. G.; Bizzeti-Sona, A.; Brandolini, F.; von Brentano, P.; Bucurescu, D.; Cameron, J. A.; Chandler, C.; de Poli, M.; Dewald, A.; Eberth, H.; Farnea, E.; Gadea, A.; Garces-Narro, J.; Gelletly, W.; Grawe, H.; Isocrate, R.; Joss, D. T.; Kalfas, C. A.; Klug, T.; Lampman, T.; Lunardi, S.; Martínez, T.; Martínez-Pinedo, G.; Menegazzo, R.; Nyberg, J.; Podolyak, Zs.; Poves, A.; Ribas, R. V.; Rossi Alvarez, C.; Rubio, B.; Sánchez-Solano, J.; Spolaore, P.; Steinhardt, T.; Thelen, O.; Tonev, D.; Vitturi, A.; von Oertzen, W.; Weiszflog, M.

    2001-09-01

    Gamma rays from the N = Z-2 nucleus 50Fe have been observed, establishing the rotational ground state band up to the state Jπ = 11+ at 6.994 MeV excitation energy. The experimental Coulomb energy differences, obtained by comparison with the isobaric analog states in its mirror 50Cr, confirm the qualitative interpretation of the backbending patterns in terms of successive alignments of proton and neutron pairs. A quantitative agreement with experiment has been achieved by exact shell model calculations, incorporating the differences in radii along the yrast bands, and properly renormalizing the Coulomb matrix elements in the pf model space.

  19. Recent developments in Coulomb breakup calculations

    SciTech Connect

    Capel, P.

    2008-05-12

    The theory of reactions applied to Coulomb breakup of loosely-bound projectiles is reviewed. Both the Continuum Discretized Coupled Channel (CDCC) and time-dependent models are described. Recent results about sensitivity of breakup calculations to the projectile wave function are reviewed. Analyses of the extraction of radiative-capture cross section from Coulomb breakup measurements are presented. Current developments in breakup theory are also mentioned.

  20. New Theoretical Insight into the Interactions and Properties of Formic Acid: Development of a Quantum-Based Pair Potential for Formic Acid.

    SciTech Connect

    Roszak, S; Gee, R; Balasubramanian, K; Fried, L

    2005-08-08

    We performed ab initio quantum chemical studies for the development of intra and intermolecular interaction potentials for formic acid for use in molecular dynamics simulations of formic acid molecular crystal. The formic acid structures considered in the ab initio studies include both the cis and trans monomers which are the conformers that have been postulated as part of chains constituting liquid and crystal phases under extreme conditions. Although the cis to trans transformation is not energetically favored, the trans isomer was found as a component of stable gas-phase species. Our decomposition scheme for the interaction energy indicates that the hydrogen bonded complexes are dominated by the Hartree-Fock forces while parallel clusters are stabilized by the electron correlation energy. The calculated three-body and higher interactions are found to be negligible, thus rationalizing the development of an atom-atom pair potential for formic acid based on high-level ab initio calculations of small formic acid clusters. Here we present an atom-atom pair potential that includes both intra- and inter-molecular degrees of freedom for formic acid. The newly developed pair potential is used to examine formic acid in the condensed phase via molecular dynamics simulations. The isothermal compression under hydrostatic pressure obtained from molecular dynamics simulations is in good agreement with experiment. Further, the calculated equilibrium melting temperature is found to be in good agreement with experiment.

  1. Evidence That Base-pairing Interaction between Intron and mRNA Leader Sequences Inhibits Initiation of HAC1 mRNA Translation in Yeast*

    PubMed Central

    Sathe, Leena; Bolinger, Cheryl; Mannan, M. Amin-ul; Dever, Thomas E.; Dey, Madhusudan

    2015-01-01

    The Hac1 transcription factor in yeast up-regulates a collection of genes that control protein homeostasis. Base-pairing interactions between sequences in the intron and the 5′-untranslated region (5′ UTR) of the HAC1 mRNA represses Hac1 protein production under basal conditions, whereas cytoplasmic splicing of the intron by the Ire1 kinase-endonuclease, activated under endoplasmic reticulum stress conditions, relieves the inhibition and enables Hac1 synthesis. Using a random mutational screen as well as site-directed mutagenesis, we identify point mutations within the 5′ UTR-intron interaction site that derepress translation of the unspliced HAC1 mRNA. We also show that insertion of an in-frame AUG start codon upstream of the interaction site releases the translational block, demonstrating that an elongating ribosome can disrupt the interaction. Moreover, overexpression of translation initiation factor eIF4A, a helicase, enhances production of Hac1 from an mRNA containing an upstream AUG start codon at the beginning of the base-paired region. These results suggest that the major block of translation occurs at the initiation stage. Supporting this interpretation, the point mutations that enhanced Hac1 production resulted in an increased percentage of the HAC1 mRNA associating with polysomes versus free ribosomal subunits. Thus, our results provide evidence that the 5′ UTR-intron interaction represses translation initiation on the unspliced HAC1 mRNA. PMID:26175153

  2. Anisotropic superconductivity driven by kinematic interaction

    NASA Astrophysics Data System (ADS)

    Ivanov, V. A.

    2000-11-01

    We have analysed the effect of kinematic pairing on the symmetry of superconducting order parameter for a square lattice in the frame of the strongly correlated Hubbard model. It is argued that in the first perturbation order the kinematic interaction renormalizes the Hubbard-I dispersions and provides at low doping the mixed singlet (s + s*)-wave superconductivity, giving way at higher doping to the triplet p-wave superconductivity. The obtained phase diagram depends only on the hopping integral parameter. The influence of the Coulomb repulsion on the kinematic superconducting pairing has been estimated. The (s + s*)-wave gap and the thermodynamic critical magnetic field have been derived.

  3. Quasi-exactly solvable relativistic soft-core Coulomb models

    SciTech Connect

    Agboola, Davids Zhang, Yao-Zhong

    2012-09-15

    By considering a unified treatment, we present quasi exact polynomial solutions to both the Klein-Gordon and Dirac equations with the family of soft-core Coulomb potentials V{sub q}(r)=-Z/(r{sup q}+{beta}{sup q}){sup 1/q}, Z>0, {beta}>0, q{>=}1. We consider cases q=1 and q=2 and show that both cases are reducible to the same basic ordinary differential equation. A systematic and closed form solution to the basic equation is obtained using the Bethe ansatz method. For each case, the expressions for the energies and the allowed parameters are obtained analytically and the wavefunctions are derived in terms of the roots of a set of Bethe ansatz equations. - Highlights: Black-Right-Pointing-Pointer The relativistic bound-state solutions of the soft-core Coulomb models. Black-Right-Pointing-Pointer Quasi-exact treatments of the Dirac and Klein-Gordon equations for the soft-core Coulomb models. Black-Right-Pointing-Pointer Solutions obtained in terms of the roots to the Bethe ansatz equations. Black-Right-Pointing-Pointer The hidden Lie algebraic structure discussed for the models. Black-Right-Pointing-Pointer Results useful in describing mesonic atoms and interaction of intense laser fields with atom.

  4. The analysis of historical earthquakes of the North Anatolian Fault in the Marmara Region, Turkey for the last 15 centuries based on intensity and continuous Coulomb scenarios: Implications for the fault geometry and the interaction of individual earthqua

    NASA Astrophysics Data System (ADS)

    Yaltırak, Cenk; Şahin, Murat

    2016-04-01

    In this study we evaluated the historical earthquakes of the Marmara Region totally in three-stages. In first stage, historical earthquakes were compiled from the available catalogues and classified according to their spatial distribution, whereas only the ones, related with the active northern branch of the North Anatolian Fault (NAF) were selected. Then, the next phase of classification was made to relate historical data to the ancient and historical settlements, for which a kind of shake map was produced for each event. In the second stage, three different fault models, suggested for the geometry of the NAF in the Marmara Region, were integrated into a GIS database. Mw magnitudes were calculated for each fault segment by using lengths, seismogenic depths, and slip-rates of fault segments. In the third stage, the revised digital geological map of the Marmara Region were compiled based on 1:500k conventional maps and were used to estimate the Vs30 distribution within a grid of 750x750 m. Modified Mercalli Intensity (MMI) maps were produced for each earthquake scenario, depending on the geometry of different fault models, calculated model magnitudes and intensity distributions. Moreover, we tested the surface ruptures of each earthquake scenarios by using the Coulomb stress change model for historical data covering a time era between AD 478 and 2016 in assumption with a constant horizontal slip rate of 19 mma-1 for all fault segments. As conclusion, the horsetail-fault geometry (Yaltırak, 2002) among all 3 fault models yielded the best fit to the distribution of intensities and coulomb models.

  5. Coulomb crystallization of sympathetically cooled highly charged ions

    NASA Astrophysics Data System (ADS)

    Crespo López-Urrutia, José R.

    2015-05-01

    Wave functions of inner-shell electrons significantly overlap with the nucleus, whereby enormously magnified relativistic, quantum electrodynamic (QED) and nuclear size effects emerge. In highly charged ions (HCI), the relative reduction of electronic correlations contributions improves the visibility of these effects. This well known facts have driven research efforts with HCI, yet the typically high temperatures at which these can be prepared in the laboratory constitutes a serious hindrance for application of laser spectroscopic methods. The solution for this, cooling HCI down to crystallization has remained an elusive target for more than two decades. By applying laser cooling to an ensemble of Be+ ions, we build Coulomb crystals that we use for stopping the motion of HCI and for cooling them. HCI, in this case Ar13+ ions are extracted from an electron beam ion trap with an energy spread of a few 100's of eV, due to the ion temperature within the trap. Carefully timed electric pulses in a potential-gradient decelerate and bunch the HCI. We achieve Coulomb crystallization of these HCI by re-trapping them in a cryogenic linear radiofrequency trap where they are sympathetically cooled through Coulomb interaction with the directly laser-cooled ensemble. Furthermore, we also demonstrate cooling of a single Ar13+ ion by a single Be+ ion, prerequisite for quantum logic spectroscopy with potentially 10-19 relative accuracy. The strongly suppressed thermal motion of the embedded HCI offers novel possibilities for investigation of questions related to the time variation of fundamental constants, parity non-conservation effects, Lorentz invariance and quantum electrodynamics. Achieving a seven orders-of-magnitude decrease in HCI temperature, from the starting point at MK values in the ion source down to the mK range within the Coulomb crystal eliminates the major obstacle for HCI investigation with high precision laser spectroscopy and quantum computation schemes.

  6. Communication: Oscillating charge migration between lone pairs persists without significant interaction with nuclear motion in the glycine and Gly-Gly-NH-CH{sub 3} radical cations

    SciTech Connect

    Vacher, Morgane; Bearpark, Michael J.; Robb, Michael A.

    2014-05-28

    Coupled electron-nuclear dynamics has been studied, using the Ehrenfest method, for four conformations of the glycine molecule and a single conformation of Gly-Gly-NH-CH{sub 3}. The initial electronic wavepacket was a superposition of eigenstates corresponding to ionization from the σ lone pairs associated with the carbonyl oxygens and the amine nitrogen. For glycine, oscillating charge migration (when the nuclei were frozen) was observed for the 4 conformers studied with periods ranging from 2 to 5 fs, depending on the energy gap between the lone pair cationic states. When coupled nuclear motion was allowed (which was mainly NH{sub 2} partial inversion), the oscillations hardly changed. For Gly-Gly-NH-CH{sub 3}, charge migration between the carbonyl oxygens and the NH{sub 2} lone pair can be observed with a period similar to glycine itself, also without interaction with nuclear motion. These simulations suggest that charge migration between lone pairs can occur independently of the nuclear motion.

  7. Enantiomeric pair of copper(II) polypyridyl-alanine complexes: Effect of chirality on their interaction with biomolecules.

    PubMed

    Ng, Chew Hee; Chan, Cheang Wei; Lai, Jing Wei; Ooi, Ing Hong; Chong, Kok Vei; Maah, Mohd Jamil; Seng, Hoi Ling

    2016-07-01

    Like chiral organic drugs, the chemical and biological properties of metal complexes can be dependent on chirality. Two pairs of [Cu(phen)(ala)(H2O)]X·xH2O (phen=1.10-phenanthroline: X=NO3(-); ala: l-alanine (l-ala), 1 and d-alanine (d-ala) 2; and (X=Cl(-); ala: l-ala, 3 and d-ala, 4) complex salts (x=number of lattice water molecules) have been synthesized and characterized. The crystal structure of 3 has been determined. The same pair of enantiomeric species, viz. [Cu(phen)(l-ala)(H2O)](+) and [Cu(phen)(d-ala)(H2O)](+), have been identified to be present in the aqueous solutions of both 1 and 3, and in those of both 2 and 4 respectively. Both 3 and 4 bind more strongly to ds(AT)6 than ds(CG)6. There is no or insignificant effect of the chirality of 3 and 4 on the production of hydroxyl radicals, binding to deoxyribonucleic acid from calf thymus (CT-DNA), ds(CG)6, G-quadruplex and 17-base pair duplex, and inhibition of both topoisomerase I and proteasome. Among the three proteasome proteolytic sites, the trypsin-like site is inhibited most strongly by these complexes. However, the chirality of 3 and 4 does affect the number of restriction enzymes inhibited, and their binding constants towards ds(AT)6 and serum albumin.

  8. Halogen bonding interactions between brominated ion pairs and CO2 molecules: implications for design of new and efficient ionic liquids for CO2 absorption.

    PubMed

    Zhu, Xiang; Lu, Yunxiang; Peng, Changjun; Hu, Jun; Liu, Honglai; Hu, Ying

    2011-04-14

    In recent years, several novel halogenated liquids with characteristics of ionic liquids (ILs) were reported. To explore their performance in the absorption of CO(2), in this work, quantum chemical calculations at DFT level have been carried out to investigate halogen bonding interactions between experimentally available brominated ion pairs and CO(2) molecules. It is shown that, as compared to B3LYP, the functional PBE yields geometrical and energetic data more close to those of MP2 for cation-CO(2) systems. The cation of brominated ILs under study can interact with CO(2) molecules through Br···O interactions, possibly making an important impact on the physical solubility of CO(2) in brominated ILs. The optimized geometries of the complexes of the ion pair with CO(2) molecules are quite similar to those of the corresponding complexes of the cation, especially for the essentially linear C-Br···O contacts. However, much weaker halogen bonds are predicted in the former systems, as indicated by the longer intermolecular distances and the smaller interaction energies. Charges derived from NBO analysis reveal the origin of the different optimized conformations and halogen bonding interactions for the CO(2) molecule. Based on the electrostatic potential results, the substitution of hydrogen atoms with fluorine atoms constituting the cation is then applied to enhance halogen bond strength. The QTAIM analysis further validates the existence of halogen bonding interaction in all complexes. The topological properties at the halogen bond critical points indicate that the Br···O interactions in the complexes are basically electrostatic in nature and belong to conventional weak halogen bonds. This study would be helpful for designing new and effective ILs for CO(2) physical absorption.

  9. A comparison of Coulomb and pseudo-Coulomb friction implementations: Application to the table contact phase of gymnastics vaulting.

    PubMed

    Jackson, M I; Hiley, M J; Yeadon, M R

    2011-10-13

    In the table contact phase of gymnastics vaulting both dynamic and static friction act. The purpose of this study was to develop a method of simulating Coulomb friction that incorporated both dynamic and static phases and to compare the results with those obtained using a pseudo-Coulomb implementation of friction when applied to the table contact phase of gymnastics vaulting. Kinematic data were obtained from an elite level gymnast performing handspring straight somersault vaults using a Vicon optoelectronic motion capture system. An angle-driven computer model of vaulting that simulated the interaction between a seven segment gymnast and a single segment vaulting table during the table contact phase of the vault was developed. Both dynamic and static friction were incorporated within the model by switching between two implementations of the tangential frictional force. Two vaulting trials were used to determine the model parameters using a genetic algorithm to match simulations to recorded performances. A third independent trial was used to evaluate the model and close agreement was found between the simulation and the recorded performance with an overall difference of 13.5%. The two-state simulation model was found to be capable of replicating performance at take-off and also of replicating key contact phase features such as the normal and tangential motion of the hands. The results of the two-state model were compared to those using a pseudo-Coulomb friction implementation within the simulation model. The two-state model achieved similar overall results to those of the pseudo-Coulomb model but obtained solutions more rapidly.

  10. One-dimensional Josephson arrays as superlattices for single Cooper pairs

    NASA Astrophysics Data System (ADS)

    Odintsov, A. A.

    1996-07-01

    We investigate uniform one-dimensional arrays of small Josephson junctions [EJ<Coulomb interaction U(x)=ECλexp(-\\|x\\|/λ) (here λ>>1 is the screening length in units of the lattice constant of the array). At low energies this system can be described in terms of interacting Bose particles (extra single Cooper pairs) on the lattice. With increasing concentration ν of extra Cooper pairs, a crossover from the Bose gas phase to the Wigner crystal phase and then to the superlattice regime occurs. The phase diagram in the superlattice regime consists of commensurable insulating phases with ν=1/l (l is integer) separated by superconducting regions where the current is carried by excitations with fractional electric charge q=+/-2e/l. The Josephson current through a ring-shaped array pierced by magnetic flux is calculated for all of the phases.

  11. One-dimensional Josephson arrays as superlattices for single Cooper pairs

    NASA Astrophysics Data System (ADS)

    Odintsov, Arkadi

    1996-03-01

    We investigate uniform one-dimensional arrays of small Josephson junctions (EJ << E_C, EC = (2e)^2/2C) with a realistic Coulomb interaction U(x) = EC λ exp( - |x|/λ) (here λ >> 1 is the screening length in units of the lattice constant of the array). At low energies this system can be described in terms of interacting Bose particles (extra single Cooper pairs) on the lattice. With increasing concentration ν of extra Cooper pairs, a crossover from the Bose gas phase to the Wigner crystal phase and then to the superlattice regime occurs. The phase diagram in the superlattice regime consists of commensurable insulating phases with ν = 1/l (l is integer) separated by superconducting regions where the current is carried by excitations with fractional electric charge q = ± 2e/l. The Josephson current through a ring-shaped array pierced by magnetic flux is calculated for all of the phases.

  12. σ-Hole Opposite to a Lone Pair: Unconventional Pnicogen Bonding Interactions between ZF3 (Z=N, P, As, and Sb) Compounds and Several Donors.

    PubMed

    Bauzá, Antonio; Mooibroek, Tiddo J; Frontera, Antonio

    2016-06-03

    The ability of several pnicogen sp(3) derivatives ZF3 (Z=N, P, As, Sb) to interact with electron-rich entities by means of the opposite face to the lone pair (lp) is investigated at the RI-MP2/aug-cc-pVQZ level of theory. The strength of the interaction ranges from -1 to -87 kJ mol(-1) , proving its favorable nature, especially when the lp is coordinated to a metal center, whereby the strength of the interaction is significantly enhanced. NBO analysis showed that orbital effects are modest contributors to the global stabilization of the pnicogen σ-hole bonded complexes studied. Finally, a selection of Cambridge Structural Database examples are shown that demonstrate the impact of this counterintuitive binding mode in the solid state.

  13. Spin-1/2 Ising-Heisenberg model with the pair XYZ Heisenberg interaction and quartic Ising interactions as the exactly soluble zero-field eight-vertex model.

    PubMed

    Strecka, Jozef; Canová, Lucia; Minami, Kazuhiko

    2009-05-01

    The spin-1/2 Ising-Heisenberg model with the pair XYZ Heisenberg interaction and quartic Ising interactions is exactly solved by establishing a precise mapping relationship with the corresponding zero-field (symmetric) eight-vertex model. It is shown that the Ising-Heisenberg model with the ferromagnetic Heisenberg interaction exhibits a striking critical behavior, which manifests itself through re-entrant phase transitions as well as continuously varying critical exponents. The changes in critical exponents are in accordance with the weak universality hypothesis in spite of a peculiar singular behavior that emerges at a quantum critical point of the infinite order, which occurs at the isotropic limit of the Heisenberg interaction. On the other hand, the Ising-Heisenberg model with the antiferromagnetic Heisenberg interaction surprisingly exhibits less significant changes in both critical temperatures and critical exponents upon varying the strength of the exchange anisotropy in the Heisenberg interaction.

  14. A structural model for K2P potassium channels based on 23 pairs of interacting sites and continuum electrostatics

    PubMed Central

    Kollewe, Astrid; Lau, Albert Y.; Sullivan, Ashley; Benoît Roux

    2009-01-01

    K2PØ, the two-pore domain potassium background channel that determines cardiac rhythm in Drosophila melanogaster, and its homologues that establish excitable membrane activity in mammals are of unknown structure. K2P subunits have two pore domains flanked by transmembrane (TM) spans: TM1-P1-TM2-TM3-P2-TM4. To establish spatial relationships in K2PØ, we identified pairs of sites that display electrostatic compensation. Channels silenced by the addition of a charge in pore loop 1 (P1) or P2 were restored to function by countercharges at specific second sites. A three-dimensional homology model was determined using the crystal structure of KV1.2, effects of K2PØ mutations to establish alignment, and compensatory charge–charge pairs. The model was refined and validated by continuum electrostatic free energy calculations and covalent linkage of introduced cysteines. K2P channels use two subunits arranged so that the P1 and P2 loops contribute to one pore, identical P loops face each other diagonally across the pore, and the channel complex has bilateral symmetry with a fourfold symmetric selectivity filter. PMID:19564427

  15. Application of hydrophilic interaction chromatography retention coefficients for predicting peptide elution with TFA and methanesulfonic acid ion-pairing reagents.

    PubMed

    Wujcik, Chad E; Tweed, Joseph; Kadar, Eugene P

    2010-03-01

    Hydrophilic retention coefficients for 17 peptides were calculated based on retention coefficients previously published for TSKgel silica-60 and were compared with the experimental elution profile on a Waters Atlantis HILIC silica column using TFA and methanesulfonic acid (MSA) as ion-pairing reagents. Relative peptide retention could be accurately determined with both counter-ions. Peptide retention and chromatographic behavior were influenced by the percent acid modifier used with increases in both retention and peak symmetry observed at increasing modifier concentrations. The enhancement of net peptide polarity through MSA pairing shifted retention out by nearly five-fold for the earliest eluting peptide, compared with TFA. Despite improvements in retention and efficiency (N(eff)) for MSA over TFA, a consistent reduction in calculated selectivity (alpha) was observed. This result is believed to be attributed to the stronger polar contribution of MSA masking and diminishing the underlying influence of the amino acid residues of each associated peptide. Finally, post-column infusion of propionic acid and acetic acid was evaluated for their potential to recover signal intensity for TFA and MSA counter-ions for LC-ESI-MS applications. Acetic acid generally yielded more substantial signal improvements over propionic acid on the TFA system while minimal benefits and some further reductions were noted with MSA.

  16. Coulomb wave functions in momentum space

    DOE PAGES

    Eremenko, V.; Upadhyay, N. J.; Thompson, I. J.; ...

    2015-10-15

    We present an algorithm to calculate non-relativistic partial-wave Coulomb functions in momentum space. The arguments are the Sommerfeld parameter η, the angular momentum l, the asymptotic momentum q and the 'running' momentum p, where both momenta are real. Since the partial-wave Coulomb functions exhibit singular behavior when p → q, different representations of the Legendre functions of the 2nd kind need to be implemented in computing the functions for the values of p close to the singularity and far away from it. The code for the momentum-space Coulomb wave functions is applicable for values of vertical bar eta vertical barmore » in the range of 10-1 to 10, and thus is particularly suited for momentum space calculations of nuclear reactions.« less

  17. Coulomb wave functions in momentum space

    SciTech Connect

    Eremenko, V.; Upadhyay, N. J.; Thompson, I. J.; Elster, Ch.; Nunes, F. M.; Arbanas, G.; Escher, J. E.; Hlophe, L.

    2015-10-15

    We present an algorithm to calculate non-relativistic partial-wave Coulomb functions in momentum space. The arguments are the Sommerfeld parameter η, the angular momentum l, the asymptotic momentum q and the 'running' momentum p, where both momenta are real. Since the partial-wave Coulomb functions exhibit singular behavior when p → q, different representations of the Legendre functions of the 2nd kind need to be implemented in computing the functions for the values of p close to the singularity and far away from it. The code for the momentum-space Coulomb wave functions is applicable for values of vertical bar eta vertical bar in the range of 10-1 to 10, and thus is particularly suited for momentum space calculations of nuclear reactions.

  18. Observation of ionic Coulomb blockade in nanopores

    NASA Astrophysics Data System (ADS)

    Feng, Jiandong; Liu, Ke; Graf, Michael; Dumcenco, Dumitru; Kis, Andras; di Ventra, Massimiliano; Radenovic, Aleksandra

    2016-08-01

    Emergent behaviour from electron-transport properties is routinely observed in systems with dimensions approaching the nanoscale. However, analogous mesoscopic behaviour resulting from ionic transport has so far not been observed, most probably because of bottlenecks in the controlled fabrication of subnanometre nanopores for use in nanofluidics. Here, we report measurements of ionic transport through a single subnanometre pore junction, and the observation of ionic Coulomb blockade: the ionic counterpart of the electronic Coulomb blockade observed for quantum dots. Our findings demonstrate that nanoscopic, atomically thin pores allow for the exploration of phenomena in ionic transport, and suggest that nanopores may also further our understanding of transport through biological ion channels.

  19. Optimized Unlike-Pair Interactions for Water-Carbon Dioxide Mixtures described by the SPC/E and EPM2 Models

    SciTech Connect

    Vlcek, Lukas; Chialvo, Ariel A; Cole, David; Cole, David R

    2011-01-01

    The unlike- pair interaction parameters for the SPC/E- EPM2 models have been optimized to reproduce the mutual solubility of water and carbon dioxide at the conditions of liquid- supercritical fluid phase equilibria. An efficient global optimization of the parameters is achieved through an implementation of the coupling parameter approach, adapted to phase equilibria calculations in the Gibbs ensemble, that explicitly corrects for the over- polarization of the SPC/E water molecule in the non- polar CO2 environments. The resulting H2O- CO2 force field reproduces accurately the available experimental solubilities at the two fluid phases in equilibria as well as the corresponding species tracer diffusion coefficients.

  20. Coulomb gauge confinement in the heavy quark limit

    SciTech Connect

    Popovici, C.; Watson, P.; Reinhardt, H.

    2010-05-15

    The relationship between the nonperturbative Green's functions of Yang-Mills theory and the confinement potential is investigated. By rewriting the generating functional of quantum chromodynamics in terms of a heavy quark mass expansion in Coulomb gauge, restricting to leading order in this expansion and considering only the two-point functions of the Yang-Mills sector, the rainbow-ladder approximation to the gap and Bethe-Salpeter equations is shown to be exact in this case and an analytic, nonperturbative solution is presented. It is found that there is a direct connection between the string tension and the temporal gluon propagator. Further, it is shown that for the 4-point quark correlation functions, only confined bound states of color-singlet quark-antiquark (meson) and quark-quark (baryon) pairs exist.

  1. On the importance of unprecedented lone pair-salt bridge interactions in Cu(II)-malonate-2-amino-5-chloropyridine-perchlorate ternary system.

    PubMed

    Mitra, Monojit; Manna, Prankrishna; Das, Amrita; Seth, Saikat Kumar; Helliwell, Madeleine; Bauzá, Antonio; Choudhury, Somnath Ray; Frontera, Antonio; Mukhopadhyay, Subrata

    2013-07-18

    A Cu(II)-malonate complex with formula {(C5H6N2Cl)12[Cu(1)(C3H2O4)2][Cu(2)(C3H2O4)2(H2O)2][Cu(4)(C3H2O4)2][Cu(3)(C3H2O4)2(H2O)2](ClO4)4}n (1) [C5H6N2Cl = protonated 2-amino-5-chloropyridine, C3H4O4 = malonic acid, ClO4(-) = perchlorate] has been synthesized from purely aqueous media simple by mixing the reactants in their stoichiometric ratio, and its crystal structure has been determined by single-crystal X-ray diffraction. In 1, copper(II) malonate units form infinite 1D polymeric chains, which are interlinked by hydrogen bonds to generate 2D sheets. These 2D sheets are joined side by side primarily by various hydrogen bonds to form a 3D structure. A multitude of salt bridges are formed in this structure, connecting the protonated 2-amino-5-chloropyridines and the malonate ligands of the polymeric polyanion. Examining this characteristic of the solid-state architecture, we noticed several salt-bridge (sb)···π interactions and an unexplored interaction between the lone pair (lp) of one malonate oxygen atom and a planar salt bridge. The combination of this interaction with various other weak intermolecular forces results in a remarkably extended supramolecular network combining a wide variety of interactions involving π-systems (Cl···π, π···π) and salt bridges (sb···π and lp···sb). We describe the energetic and geometric features of this lone pair-salt-bridge interaction and explore its impact on the resultant supramolecular organization using theoretical DFT-D3 calculations.

  2. Six distinct nuclear factors interact with the 75-base-pair repeat of the Moloney murine leukemia virus enhancer.

    PubMed Central

    Speck, N A; Baltimore, D

    1987-01-01

    Binding sites for six distinct nuclear factors on the 75-base-pair repeat of the Moloney murine leukemia virus enhancer have been identified by an electrophoretic mobility shift assay combined with methylation interference. Three of these factors, found in WEHI 231 nuclear extracts, which we have named LVa, LVb, and LVc (for leukemia virus factors a, b, and c) have not been previously identified. Nuclear factors that bind to the conserved simian virus 40 corelike motif, the NF-1 motif, and the glucocorticoid response element were also detected. Testing of multiple cell lines showed that most factors appeared ubiquitous, except that the NF-1 binding factor was found neither in nuclear extracts from MEL cells nor in the embryonal carcinoma cell lines PCC4 and F9, and core-binding factor was relatively depleted from MEL and F9 nuclear extracts. Images PMID:3561410

  3. Electron and nuclear dynamics of molecular clusters in ultraintense laser fields. IV. Coulomb explosion of molecular heteroclusters.

    PubMed

    Last, Isidore; Jortner, Joshua

    2004-11-01

    =E(j,M). These results for uniform Coulomb explosion serve as benchmark reference data for the assessment of the effects of nonuniform explosion, where the CVI scaling law for the energetics still holds, with deviations of the a coefficient, which increase with increasing eta. Kinematic effects (for eta>1) result in an isotope effect, predicting the enhancement (by 9%-11%) of E(H,av) for Coulomb explosion of (C(4+)H(4) (+))(eta) (eta=3) relative to E(D,av) for Coulomb explosion of (C(4+)D(4) (+))(eta) (eta=1.5), with the isotope effect being determined by the ratio of the kinematic parameters for the pair of Coulomb exploding clusters. Kinematic effects for nonuniform explosion also result in a narrow isotope dependent energy distribution (of width DeltaE) of the light ions (with DeltaE/E(H,av) approximately 0.3 and DeltaE/E(D,av) approximately 0.4), with the distribution peaking at the high energy edge, in marked contrast with the uniform explosion case. Features of laser-heterocluster interactions were inferred from the analyses of the intensity dependent boundary radii (R(0))(I) and the corresponding average D+ ion energies (E(D,av))(I), which provide a measure for optimization of the cluster size at intensity I for the neutron yield from dd nuclear fusion driven by Coulomb explosion (NFDCE) of these heteroclusters. We infer on the advantage of deuterium containing heteronuclear clusters, e.g., (CD4)(n) in comparison to homonuclear clusters, e.g., (D2)(n/2), for dd NFDCE, where the highly charged heavy ions (e.g., C4+ or C6+) serve as energetic and kinematic triggers driving the D+ ions to a high (10-200 keV) energy domain.

  4. Coulomb string tension, asymptotic string tension, and the gluon chain

    DOE PAGES

    Greensite, Jeff; Szczepaniak, Adam P.

    2015-02-01

    We compute, via numerical simulations, the non-perturbative Coulomb potential and position-space ghost propagator in pure SU(3) gauge theory in Coulomb gauge. We find that that the Coulomb potential scales nicely in accordance with asymptotic freedom, that the Coulomb potential is linear in the infrared, and that the Coulomb string tension is about four times larger than the asymptotic string tension. We explain how it is possible that the asymptotic string tension can be lower than the Coulomb string tension by a factor of four.

  5. "Coulombic Viscosity" In Granular Materials: Planetary and Astrophysical Implications

    NASA Technical Reports Server (NTRS)

    Marshall, J. R.

    1999-01-01

    The term "Coulombic viscosity" is introduced here to define an empirically observed phenomenon from experiments conducted in both microgravity, and in ground-based 1-g conditions. In the latter case, a sand attrition device was employed to test the longevity of aeolian materials by creating two intersecting grain-circulation paths or cells that would lead to most of the grain energy being expended on grain-to-grain collisions (simulating dune systems). In the areas in the device where gravitationally-driven grain-slurries recycled the sand, the slurries moved with a boundary-layer impeded motion down the chamber walls. Excessive electrostatic charging of the grains during these experiments was prevented by the use of an a.c. corona (created by a Tesla coil) through which the grains passed on every cycle. This created both positive and negative ions which neutralized the triboelectrically-generated grain charges. When the corona was switched on, the velocity of the wall-attached slurries increased by a factor of two as approximately determined by direct observation. What appeared to be a freely-flowing slurry of grains impeded only by intergranular mechanical friction, had obviously been significantly retarded in its motion by electrostatic forces between the grains; with the charging reduced, the grains were able to move past one another without a flow "viscosity" imposed by the Coulombic intergranular forces. A similar phenomenon was observed during microgravity experiments aboard Space Shuttle in USML-1 & USML-2 spacelabs where freely-suspended clouds of sand were being investigated for their potential to for-m aggregates. In this environment, the grains were also charged electrostatically (by natural processes prior to flight), but were free from the intervention of gravity in their interactions. The grains were dispersed into dense clouds by bursts of air turbulence and allowed to form aggregates as the ballistic and turbulent motions damped out. During this

  6. 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…

  7. A Coulomb-Like Off-Shell T-Matrix with the Correct Coulomb Phase Shift

    NASA Astrophysics Data System (ADS)

    Oryu, Shinsho; Watanabe, Takashi; Hiratsuka, Yasuhisa; Togawa, Yoshio

    2017-03-01

    We confirm the reliability of the well-known Coulomb renormalization method (CRM). It is found that the CRM is only available for a very-long-range screened Coulomb potential (SCP). However, such an SCP calculation in momentum space is considerably difficult because of the cancelation of significant digits. In contrast to the CRM, we propose a new method by using an on-shell equivalent SCP and the rest term. The two-potential theory with r-space is introduced, which defines fully the off-shell Coulomb amplitude.

  8. Manipulation of domain propagation dynamics with the magnetostatic interaction in a pair of Fe-rich amorphous microwires

    NASA Astrophysics Data System (ADS)

    Gawroński, P.; Zhukova, V.; Zhukov, A.; Gonzalez, J.

    2013-07-01

    We studied the domain wall dynamics in a system of two magnetostatically interacting Fe-rich glass coated amorphous microwires paying attention on the influence of the interaction and the external tensile stress on the velocity of the domain wall propagation. We measured and analyzed numerically the dependence of the shape of the hysteresis loops on the frequency of the applied field considering its origin related with the finite domain wall velocity. The critical condition for the disappearance of the plateau on the hysteresis loops separating two remagnetization events in a system of two microwires was investigated.

  9. Biophysical investigations of complement receptor 2 (CD21 and CR2)-ligand interactions reveal amino acid contacts unique to each receptor-ligand pair.

    PubMed

    Kovacs, James M; Hannan, Jonathan P; Eisenmesser, Elan Z; Holers, V Michael

    2010-08-27

    Human complement receptor type 2 (CR2 and CD21) is a cell membrane receptor, with 15 or 16 extracellular short consensus repeats (SCRs), that promotes B lymphocyte responses and bridges innate and acquired immunity. The most distally located SCRs, SCR1-2, mediate the interaction of CR2 with its four known ligands (C3d, EBV gp350, IFNalpha, and CD23). To ascertain specific interacting residues on CR2, we utilized NMR studies wherein gp350 and IFNalpha were titrated into (15)N-labeled SCR1-2, and chemical shift changes indicative of specific inter-molecular interactions were identified. With backbone assignments made, the chemical shift changes were mapped onto the crystal structure of SCR1-2. With regard to gp350, the binding region of CR2 is primarily focused on SCR1 and the inter-SCR linker, specifically residues Asn(11), Arg(13), Ala(22), Arg(28), Ser(32), Arg(36), Lys(41), Lys(57), Tyr(64), Lys(67), Tyr(68), Arg(83), Gly(84), and Arg(89). With regard to IFNalpha, the binding is similar to the CR2-C3d interaction with specific residues being Arg(13), Tyr(16), Arg(28), Ser(42), Lys(48), Lys(50), Tyr(68), Arg(83), Gly(84), and Arg(89). We also report thermodynamic properties of each ligand-receptor pair determined using isothermal titration calorimetry. The CR2-C3d interaction was characterized as a two-mode binding interaction with K(d) values of 0.13 and 160 microm, whereas the CR2-gp350 and CR2-IFNalpha interactions were characterized as single site binding events with affinities of 0.014 and 0.035 microm, respectively. The compilation of chemical binding maps suggests specific residues on CR2 that are uniquely important in each of these three binding interactions.

  10. Lone pair ... pi interactions between water oxygens and aromatic residues: quantum chemical studies based on high-resolution protein structures and model compounds.

    PubMed

    Jain, Alok; Ramanathan, Venkatnarayan; Sankararamakrishnan, Ramasubbu

    2009-03-01

    The pi electron cloud of aromatic centers is known to be involved in several noncovalent interactions such as C--H...pi, O--H...pi, and pi...pi interactions in biomolecules. Lone-pair (lp) ... pi interactions have gained attention recently and their role in biomolecular structures is being recognized. In this article, we have carried out systematic analysis of high-resolution protein structures and identified more than 400 examples in which water oxygen atoms are in close contact (distance < 3.5 A) with the aromatic centers of aromatic residues. Three different methods were used to build hydrogen atoms and we used a consensus approach to find out potential candidates for lp...pi interactions between water oxygen and aromatic residues. Quantum mechanical calculations at MP2/6-311++G(d,p) level on model systems based on protein structures indicate that majority of the identified examples have energetically favorable interactions. The influence of water hydrogen atoms was investigated by sampling water orientations as a function of two parameters: distance from the aromatic center and the angle between the aromatic plane and the plane formed by the three water atoms. Intermolecular potential surfaces were constructed using six model compounds representing the four aromatic amino acids and 510 different water orientations for each model compound. Ab initio molecular orbital calculations at MP2/6-311++G(d,p) level show that the interaction energy is favorable even when hydrogen atoms are farthest from the aromatic plane while water oxygen is pointing toward the aromatic center. The strength of such interaction depends upon the distance of water hydrogen atoms from the aromatic substituents. Our calculations clearly show that the lp...pi interactions due to the close approach of water oxygen and aromatic center are influenced by the positions of water hydrogen atoms and the aromatic substituents.

  11. Electric-hexadecapole (24-pole) Coulomb integrals

    NASA Astrophysics Data System (ADS)

    Chidichimo, Marita C.; Stastna, Marek

    1996-03-01

    We obtain the quantal zero-energy-loss limit of the radial integrals arising in the nonrelativistic atomic excitation of electric-hexadecapole transitions. We compare these results to the classical limit and the WKB approximation. We show the different behavior of the Coulomb integrals in the WKB approximation in the cases of repulsive and attractive potentials as functions of the Sommerfeld number η.

  12. Solution of Coulomb system in momentum space

    SciTech Connect

    Lin, D.-H.

    2008-02-15

    The solution of D-dimensional Coulomb system is solved in momentum space by path integral. From which the topological effect of a magnetic flux in the system is given. It is revealed that the flux effect represented by the two-dimensional field of Aharonov-Bohm covers any space-dimensions.

  13. Coulomb Logarithm, Version 1.0

    SciTech Connect

    Singleton, Robert

    2016-11-23

    Clog is a library of charged particle stopping powers and related Coulomb logarithm processes in a plasma. The stopping power is a particularly useful quantity for plasma physics, as it measures the energy loss of per unit length of charged particle as it traverses a plasma. Clog's primary stopping power is the BPS (Brown-Preston-Singleton) theory.

  14. The effect of temperature, interaction range, and pair potential on the formation of dodecagonal quasicrystals in core-corona systems

    NASA Astrophysics Data System (ADS)

    Pattabhiraman, Harini; Dijkstra, Marjolein

    2017-03-01

    A two-dimensional dodecagonal quasicrystal was previously reported by Dotera et al (2014 Nature 506 208) in a system of particles interacting with a hard core of diameter σ and a repulsive square shoulder of diameter δ =1.40σ . In the current work, we examine the formation of this quasicrystal using bond orientational order parameters, correlation functions and tiling distributions. We find that this dodecagonal quasicrystal forms from a fluid phase. We further study the effect of the width of the repulsive shoulder by simulating the system over a range of values of δ. For the range of densities and temperatures considered, we observe the formation of the dodecagonal quasicrystal between δ =1.30σ and 1.44σ . We also study the effect of shape of the interaction potential by simulating the system using three other interaction potentials with two length scales, namely hard-core plus a linear ramp, modified exponential, or Buckingham (exp-6) potential. We observe the presence of the quasicrystal in all three systems. However, depending on the shape of the potential, the formation of the quasicrystal takes place at lower temperatures (or higher interaction strengths). Using free-energy calculations, we demonstrate that the quasicrystal is thermodynamically stable in the square-shoulder and linear-ramp system.

  15. The Nature of Negotiations in Face-to-Face versus Computer-Mediated Communication in Pair Interactions

    ERIC Educational Resources Information Center

    Rouhshad, Amir; Wigglesworth, Gillian; Storch, Neomy

    2016-01-01

    The Interaction Approach argues that negotiation for meaning and form is conducive to second language development. To date, most of the research on negotiations has been either in face-to-face (FTF) or text-based synchronous computer-mediated communication (SCMC) modes. Very few studies have compared the nature of negotiations across the modes.…

  16. The effect of temperature, interaction range, and pair potential on the formation of dodecagonal quasicrystals in core-corona systems.

    PubMed

    Pattabhiraman, Harini; Dijkstra, Marjolein

    2017-03-08

    A two-dimensional dodecagonal quasicrystal was previously reported by Dotera et al (2014 Nature 506 208) in a system of particles interacting with a hard core of diameter σ and a repulsive square shoulder of diameter [Formula: see text]. In the current work, we examine the formation of this quasicrystal using bond orientational order parameters, correlation functions and tiling distributions. We find that this dodecagonal quasicrystal forms from a fluid phase. We further study the effect of the width of the repulsive shoulder by simulating the system over a range of values of δ. For the range of densities and temperatures considered, we observe the formation of the dodecagonal quasicrystal between [Formula: see text] and [Formula: see text]. We also study the effect of shape of the interaction potential by simulating the system using three other interaction potentials with two length scales, namely hard-core plus a linear ramp, modified exponential, or Buckingham (exp-6) potential. We observe the presence of the quasicrystal in all three systems. However, depending on the shape of the potential, the formation of the quasicrystal takes place at lower temperatures (or higher interaction strengths). Using free-energy calculations, we demonstrate that the quasicrystal is thermodynamically stable in the square-shoulder and linear-ramp system.

  17. Examining the Role of Communication on Sibling Relationship Quality and Interaction for Sibling Pairs with and without a Developmental Disability

    ERIC Educational Resources Information Center

    Smith, Ashlyn L.; Romski, MaryAnn; Sevcik, Rose A.

    2013-01-01

    This study examined communication interaction patterns when one sibling had a developmental disability as well as the role of communication skills in sibling relationship quality. Thirty sibling dyads were categorized into one of three communication status groups: emerging, context-dependent, and independent communicators. Independent…

  18. Three-Body Coulomb Functions in the Hyperspherical Adiabatic Expansion Method

    NASA Astrophysics Data System (ADS)

    Garrido, E.; Kievsky, A.; Viviani, M.

    2016-12-01

    In this work we describe a numerical method devised to compute continuum three-body wave functions. The method is implemented using the hyperspherical adiabatic expansion for the three-body wave function imposing a box boundary condition. The continuum energy spectrum results discretized and, for specific quantum number values, all the possible incoming and outgoing channels are simultaneously computed. For a given energy, the hyperradial continuum functions form a matrix whose ij-term refers to specific incoming and outgoing channels. When applied to three-body systems interacting only through the Coulomb potential, this method provides the adiabatic representation of the regular three-body Coulomb wave function. The computation of the irregular Coulomb wave function representation is also discussed. These regular and irregular Coulomb functions can be used to extract the S-matrix for those reactions where, together with some short-range potential, the Coulomb interaction is also present. The method is illustrated in the case of the 3→ 3 process of three alpha particles.

  19. Coulomb energy differences in analog rotational bands of f7/2-shell nuclei

    NASA Astrophysics Data System (ADS)

    Lenzi, S. M.; Mǎrginean, N.; Napoli, D. R.; Ur, C. A.; Zuker, A. P.; Axiotis, M.; Brandolini, F.; de Angelis, G.; Farnea, E.; Gadea, A.; Martínez-Pinedo, G.; Poves, A.; Sánchez-Solano, J.

    2002-04-01

    Recent experimental and shell model studies of isospin symmetry along the ground state rotational bands in the mirror nuclei 50Fe and 50Cr are presented. This is the heaviest T=1 mirror pair studied so far at high spin. It is shown that the Coulomb energy differences provide a good tool to probe the alignment mechanism at the backbending and that they also give information about the evolution of yrast radii as a function of the angular momentum. .

  20. Binding of echinomycin to d(GCGC)2 and d(CCGG)2: distinct stacking interactions dictate the sequence-dependent formation of Hoogsteen base pairs.

    PubMed

    Gallego, J; Luque, F J; Orozco, M; Gago, F

    1994-08-01

    Molecular dynamics simulations have been used to explore the behavior of the complexes of echinomycin with the DNA tetramers d(GCGC)2 and d(CCGG)2 in which the terminal bases have been paired according to either a Hoogsteen or a Watson-Crick hydrogen bonding scheme. The energy of the four resulting complexes has been monitored along the dynamics trajectories and the interaction energy between echinomycin and DNA has been decomposed into contributions arising from the planar aromatic systems and the depsipeptide part of the antibiotic. Our calculations predict a large increase in overall stabilization upon protonation of the terminal cytosines and subsequent Hoogsteen pair formation in the complex of echinomycin with d(GCGC)2 but not with d(CCGG)2, in agreement with the experimental evidence [Gao and Patel, Quart. Rev. Biophys. 22, 93-138 (1989)]. The conformational preferences appear to arise mainly from differential stacking interactions in which the electrostatic component is shown to play a dominant role. Differences in hydrogen bonding patterns are also found among the complexes and these are compared in relation to available crystal structures. The binding of echinomycin to DNA appears as a complex process involving many interrelated variables.

  1. Novel base-pairing interactions at the tRNA wobble position crucial for accurate reading of the genetic code

    PubMed Central

    Rozov, Alexey; Demeshkina, Natalia; Khusainov, Iskander; Westhof, Eric; Yusupov, Marat; Yusupova, Gulnara

    2016-01-01

    Posttranscriptional modifications at the wobble position of transfer RNAs play a substantial role in deciphering the degenerate genetic code on the ribosome. The number and variety of modifications suggest different mechanisms of action during messenger RNA decoding, of which only a few were described so far. Here, on the basis of several 70S ribosome complex X-ray structures, we demonstrate how Escherichia coli tRNALysUUU with hypermodified 5-methylaminomethyl-2-thiouridine (mnm5s2U) at the wobble position discriminates between cognate codons AAA and AAG, and near-cognate stop codon UAA or isoleucine codon AUA, with which it forms pyrimidine–pyrimidine mismatches. We show that mnm5s2U forms an unusual pair with guanosine at the wobble position that expands general knowledge on the degeneracy of the genetic code and specifies a powerful role of tRNA modifications in translation. Our models consolidate the translational fidelity mechanism proposed previously where the steric complementarity and shape acceptance dominate the decoding mechanism. PMID:26791911

  2. Dynamical Bayesian inference of time-evolving interactions: From a pair of coupled oscillators to networks of oscillators

    NASA Astrophysics Data System (ADS)

    Duggento, Andrea; Stankovski, Tomislav; McClintock, Peter V. E.; Stefanovska, Aneta

    2012-12-01

    Living systems have time-evolving interactions that, until recently, could not be identified accurately from recorded time series in the presence of noise. Stankovski [Phys. Rev. Lett.PRLTAO0031-900710.1103/PhysRevLett.109.024101 109, 024101 (2012)] introduced a method based on dynamical Bayesian inference that facilitates the simultaneous detection of time-varying synchronization, directionality of influence, and coupling functions. It can distinguish unsynchronized dynamics from noise-induced phase slips. The method is based on phase dynamics, with Bayesian inference of the time-evolving parameters being achieved by shaping the prior densities to incorporate knowledge of previous samples. We now present the method in detail using numerically generated data, data from an analog electronic circuit, and cardiorespiratory data. We also generalize the method to encompass networks of interacting oscillators and thus demonstrate its applicability to small-scale networks.

  3. Structural and thermodynamic consequences of burial of an artificial ion pair in the hydrophobic interior of a protein.

    PubMed

    Robinson, Aaron C; Castañeda, Carlos A; Schlessman, Jamie L; García-Moreno, E Bertrand

    2014-08-12

    An artificial charge pair buried in the hydrophobic core of staphylococcal nuclease was engineered by making the V23E and L36K substitutions. Buried individually, Glu-23 and Lys-36 both titrate with pKa values near 7. When buried together their pKa values appear to be normal. The ionizable moieties of the buried Glu-Lys pair are 2.6 Å apart. The interaction between them at pH 7 is worth 5 kcal/mol. Despite this strong interaction, the buried Glu-Lys pair destabilizes the protein significantly because the apparent Coulomb interaction is sufficient to offset the dehydration of only one of the two buried charges. Save for minor reorganization of dipoles and water penetration consistent with the relatively high dielectric constant reported by the buried ion pair, there is no evidence that the presence of two charges in the hydrophobic interior of the protein induces any significant structural reorganization. The successful engineering of an artificial ion pair in a highly hydrophobic environment suggests that buried Glu-Lys pairs in dehydrated environments can be charged and that it is possible to engineer charge clusters that loosely resemble catalytic sites in a scaffold protein with high thermodynamic stability, without the need for specialized structural adaptations.

  4. Photofragmentations, state interactions, and energetics of Rydberg and ion-pair states: resonance enhanced multiphoton ionization via E and V (B) states of HCl and HBr.

    PubMed

    Long, Jingming; Wang, Huasheng; Kvaran, Ágúst

    2013-01-28

    (2 + n) resonance enhanced multiphoton ionization mass spectra for resonance excitations to diabatic E(1)Σ(+) (v') Rydberg and V (1)Σ(+) (v') ion-pair states (adiabatic B(1)Σ(+)(v') states) of H(i)Cl (i = 35,37) and H(i)Br (i = 79,81) were recorded as a function of excitation wavenumber (two-dimensional REMPI). Simulation analyses of ion signal intensities, deperturbation analysis of line shifts and interpretations of line-widths are used to derive qualitative and quantitative information concerning the energetics of the states, off-resonance interactions between the E states and V states, closest in energy as well as on predissociation channels. Spectroscopic parameters for the E(1)Σ(+) (v')(v' = 1) for H(35)Cl and v' = 0 for H(79)Br states, interaction strengths for E - V state interactions and parameters relevant to dissociation of the E states are derived. An overall interaction and dynamical scheme, to describe the observations for HBr, is proposed.

  5. Unconventional fermionic pairing states in a monochromatically tilted optical lattice

    NASA Astrophysics Data System (ADS)

    Nocera, A.; Polkovnikov, A.; Feiguin, A. E.

    2017-02-01

    We study the one-dimensional attractive fermionic Hubbard model under the influence of periodic driving with the time-dependent density matrix renormalization group method. We show that the system can be driven into an unconventional pairing state characterized by a condensate made of Cooper pairs with a finite center-of-mass momentum similar to a Fulde-Ferrell state. We obtain results both in the laboratory and the rotating reference frames demonstrating that the momentum of the condensate can be finely tuned by changing the ratio between the amplitude and the frequency of the driving. In particular, by quenching this ratio to the value corresponding to suppression of the tunneling and the Coulomb interaction strength to zero, we are able to "freeze" the condensate. We finally study the effects of different initial conditions and compare our numerical results to those obtained from a time-independent Floquet theory in the large frequency regime. Our work offers the possibility of engineering and controlling unconventional pairing states in fermionic condensates.

  6. Unconventional fermionic pairing states in a monochromatically tilted optical lattice

    DOE PAGES

    Nocera, Alberto; Polkovnikov, Anatoli; Feiguin, Adrian E.

    2017-02-01

    We study the one-dimensional attractive fermionic Hubbard model under the influence of periodic driving with the time-dependent density matrix renormalization group method. We show that the system can be driven into an unconventional pairing state characterized by a condensate made of Cooper pairs with a finite center-of-mass momentum similar to a Fulde-Ferrell state. We obtain results both in the laboratory and the rotating reference frames demonstrating that the momentum of the condensate can be finely tuned by changing the ratio between the amplitude and the frequency of the driving. In particular, by quenching this ratio to the value corresponding tomore » suppression of the tunneling and the Coulomb interaction strength to zero, we are able to “freeze” the condensate. We finally study the effects of different initial conditions and compare our numerical results to those obtained from a time-independent Floquet theory in the large frequency regime. Lastly, our work offers the possibility of engineering and controlling unconventional pairing states in fermionic condensates.« less

  7. Subdomain interactions foster the design of two protein pairs with ∼80% sequence identity but different folds.

    PubMed

    Porter, Lauren L; He, Yanan; Chen, Yihong; Orban, John; Bryan, Philip N

    2015-01-06

    Metamorphic proteins, including proteins with high levels of sequence identity but different folds, are exceptions to the long-standing rule-of-thumb that proteins with as little as 30% sequence identity adopt the same fold. Which topologies can be bridged by these highly identical sequences remains an open question. Here we bridge two 3-α-helix bundle proteins with two radically different folds. Using a straightforward approach, we engineered the sequences of one subdomain within maltose binding protein (MBP, α/β/α-sandwich) and another within outer surface protein A (OspA, β-sheet) to have high sequence identity (80 and 77%, respectively) with engineered variants of protein G (GA, 3-α-helix bundle). Circular dichroism and nuclear magnetic resonance spectra of all engineered variants demonstrate that they maintain their native conformations despite substantial sequence modification. Furthermore, the MBP variant (80% identical to GA) remained active. Thermodynamic analysis of numerous GA and MBP variants suggests that the key to our approach involved stabilizing the modified MBP and OspA subdomains via external interactions with neighboring substructures, indicating that subdomain interactions can stabilize alternative folds over a broad range of sequence variation. These findings suggest that it is possible to bridge one fold with many other topologies, which has implications for protein folding, evolution, and misfolding diseases.

  8. Thermal and dynamical effects of pair production on two-temperature accretion flows

    NASA Technical Reports Server (NTRS)

    Begelman, Mitchell C.; Sikora, Marek; Rees, Martin J.

    1987-01-01

    The two-temperature criterion for quasi-spherical (ion-pressure supported) accretion onto a black hole, including the effects of electron-positron pair production is studied. For an interesting range of accretion rates, Coulomb interactions between protons and pairs can cool the innermost regions of the accretion flow. The cooled plasma, assumed to possess some angular momentum, will collapse onto the equatorial plane, forming an optically thick annulus. Hysteresis effects involved in the cooling criterion are expected to lead to bistability or time dependence, which may be associated with variability in certain classes of active galactic nuclei (AGNs). Radiation from the annulus may be responsible for the EUV/soft X-ray excess observed in some AGNs.

  9. Yes, pair correlations alone do determine sedimentation profiles of highly charged colloids.

    PubMed

    Belloni, Luc

    2005-11-22

    Recent analyses of sedimentation profiles in charged colloidal suspensions are examined in view of general, somewhat underestimated, concepts. It is recalled that the standard equation for osmotic pressure equilibrium, which involves pair correlations between colloids only, remains valid in the presence of long-range Coulombic interactions. The entropy of the counterions and the electric field generated by the spatial inhomogeneity are implicitly taken into account in the colloid structure factor through the compressibility equation and local electroneutrality conditions. Limiting the macroscopic analysis to the pure electric-field contribution or, equivalently, to the ideal ionic pressure, corresponds to the incorrect, bare Debye-Huckel approximation for the colloid-colloid correlations. A one-component description with reasonable Derjaguin-Landau-Verwey-Overbeek-type ion-averaged effective pair potential between colloids is sufficient to derive the sedimentation profile of highly charged, weakly screened colloidal suspensions. The macroscopic electric field is directly related to the microscopic electrostatic potential around the colloids.

  10. Constructive influence of the induced electron pairing on the Kondo state

    PubMed Central

    Domański, T.; Weymann, I.; Barańska, M.; Górski, G.

    2016-01-01

    Superconducting order and magnetic impurities are usually detrimental to each other. We show, however, that in nanoscopic objects the induced electron pairing can have constructive influence on the Kondo effect originating from the effective screening interactions. Such situation is possible at low temperatures in the quantum dots placed between the conducting and superconducting reservoirs, where the proximity induced electron pairing cooperates with the correlations amplifying the spin-exchange potential. The emerging Abrikosov-Suhl resonance, which is observable in the Andreev conductance, can be significantly enhanced by increasing the coupling to superconducting lead. We explain this intriguing tendency within the Anderson impurity model using: the generalized Schrieffer-Wolff canonical transformation, the second order perturbative treatment of the Coulomb repulsion, and the nonperturbative numerical renormalization group calculations. We also provide hints for experimental observability of this phenomenon. PMID:27009681

  11. Computational studies of ion pairing. 8. Ion pairing of tetraalkylammonium ions to nitrosobenzene and benzaldehyde redox species. A general binding motif for the interaction of tetraalkylammonium ions with benzenoid species.

    PubMed

    Fry, Albert J

    2013-06-07

    Very little data is available on the detailed structures of ion pairs in solution, since few general experimental methods are available for obtaining such information. For this reason, computational methods have emerged as the method of choice for determining the structures of organic ion pairs in solution. The present study examines the ion pairs between a series of tetraalkylammonium ions and several redox forms of nitrosobenzene and a series of substituted benzaldehydes. The structures, though previously unexpected, are chemically reasonable and fit into a previous pattern of ion pairing described in previous publications in this series. To date in these studies, a total of 73 ion pairs and related species have in fact been identified having exactly the same unusual orientation of the tetraalkylammonium component with respect to the donor species. The results are pertinent to topics of general current interest, including self-assembly, molecular recognition, and supramolecular assembly.

  12. Low-temperature emission spectra of 9-alkylanthracene esters: Dimer photodecomposition and monomer pair interactions in polymer hosts

    SciTech Connect

    Salt, K.; Scott, G.W. )

    1994-10-06

    Effects due to variation in the alkyl chain length of photodimers of 9-alkylanthracene esters on their photodecomposition efficiencies at 12 K and, by implication, the photoproduct migration as a function of temperature within polymer hosts are investigated. It is shown that dimers with longer alkyl chains have a lower photodecomposition efficiency. The extent of photoproduct migration within the polymer following photodecomposition was also studied as a function of alkyl chain length. This migration and its modulation of the interaction between the separating monomers is shown to affect the emission spectrum. Thus, monomer migration was studied in temperature cycling experiments. It was also found, for the polymer hosts investigated - poly(methyl methacrylate), poly(vinyl chloride), and polystyrene - that these properties are host dependent. This result is probably due to the void space differences that exist among these polymers. 17 refs., 10 figs.

  13. Anomalous Coulomb drag in bilayer graphene double layers

    NASA Astrophysics Data System (ADS)

    Liu, Xiaomeng; Taniguchi, Takashi; Watanabe, Kenji; Kim, Philip

    Bilayer graphene double-layer structure consists of two layers of bilayer graphene separated by atomically thin hexagonal boron nitride (hBN). With a perfect Fermi surface nesting and strong electron-electron interaction (ECoulomb > Ekinetic), such systems offer exciting platforms to study interaction driven phenomena, such as Coulomb drag and exciton condensation. We fabricate ultra-clean encapsulated bilayer graphene double layers with dry pick-up method. Room temperature drag measurement on our devices shows the sign of drag agree with the typical Fermi liquid behavior. However, at lower temperatures, the sign of drag reversed, indicating a new drag mechanism emerges and dominates. We measure this with different geometry, temperature, bias and gating to investigate the origin of such effect and discuss the implication of the drag sign changes.

  14. Probing the Lone Pair···π-Hole Interaction in Perfluorinated Heteroaromatic Rings: The Rotational Spectrum of Pentafluoropyridine·Water.

    PubMed

    Calabrese, Camilla; Gou, Qian; Maris, Assimo; Caminati, Walther; Melandri, Sonia

    2016-04-21

    The rotational spectrum of the weakly bound complex pentafluoropyridine·water has been investigated with pulsed jet Fourier transform microwave spectroscopy. From the analysis of the rotational parameters of the parent species and of three water isotopologues, the structural arrangement of the adduct has been unambiguously established. The results show that the full ring fluorination of pyridine has a dramatic effect on its binding properties: It inverts the electron density distribution above the ring, creating a π-hole, with respect to the typical π-cloud of benzene and pyridine. In the complex the water moiety lies above the aromatic ring with the oxygen lone pairs pointing toward its center. This lone pair···π-hole interaction stabilizes the adduct, and it is more stable than the in-plane O-H···N hydrogen bond normally found in the complexes involving nitrogen heterocyclic aromatic rings. Evidence of a large amplitude motion involving the weakly bound water molecule has also been observed and discussed.

  15. LC-MS/MS determination and interaction of the main components from the traditional Chinese drug pair Danshen-Sanqi based on rat intestinal absorption.

    PubMed

    Huang, Juan; Zhang, Jing; Bai, Junqi; Xu, Wen; Wu, Dinghong; Qiu, Xiaohui

    2016-12-01

    The Chinese drug pair Danshen (Salvia miltiorrhiza)-Sanqi (Panax ginseng) has been widely used for centuries treating various cardiovascular disorders, among which salvianlic acid B (SAB), ginsenoside Rg1 (GRg1 ), ginsenoside Rb1 (GRb1 ) and notoginsenoside R1 (NGR1 ) were identified as the major components. The present study focused on the interaction between these components based on investigating their intestinal absorption using the Ussing chamber technique. The concentrations of SAB, GRg1 , GRb1 and NGR1 in the intestinal perfusate were determined by LC-MS/MS method, followed by Q (accumulative quantity) and Papp (apparent permeability). The results showed that all these four main components displayed very low permeabilities, which implied their poor absorption in the rat intestine. The intestinal absorption level of SAB displayed regioselectivity: duodenum < jejunum < ileum. However, there was no significant difference in the absorption of GRg1 and GRb1 in the different segments. The Q and Papp values of the four main components were obviously increased in jejunum when co-administrating Danshen extract with Sanqi extract. In conclusion, compatibility of Danshen and Sanqi could remarkably improve the intestinal absorption level of the main components in the pair. To some extent, this might explain the nature of the compatibility mechanisms of composite formulae in TCMs.

  16. Complexes of DNA Bases and Watson-Crick Base Pairs Interaction with Neutral Silver Agn (n = 8, 10, 12) Clusters: A DFT and TDDFT Study.

    PubMed

    Srivastava, Ruby

    2017-03-21

    We study the binding of the neutral Agn (n = 8, 10, 12) to the DNA base- adenine (A), guanine (G) and Watson-Crick -adenine-thymine (AT), guanine-cytosine (GC) pairs. Geometries of complexes were optimized at the DFT level using the hybrid B3LYP functional. LANL2DZ effective core potential (ECP) was used for silver and 6-31+G(**) was used for all other atoms. NBO charges were analyzed using the Natural population analysis. The absorption properties of Agn-A,G/WC complexes were also studied using time-dependent density functional theory (TDDFT). The absorption spectra for these complexes show wavelength in the visible region. It was revealed that silver clusters interact more strongly with WC pairs than with isolated DNA complexes. Furthermore, it was found that the electronic charge transferred from silver to isolated DNA clusters are less than the electronic charge transferred from silver to the Agn-WC complexes. The vertical ionization potential, vertical electron affinity, hardness and electrophilicity index of Agn-DNA/WC complexes have also been discussed.

  17. Feynman rules for Coulomb gauge QCD

    SciTech Connect

    Andrasi, A.; Taylor, J.C.

    2012-10-15

    The Coulomb gauge in nonabelian gauge theories is attractive in principle, but beset with technical difficulties in perturbation theory. In addition to ordinary Feynman integrals, there are, at 2-loop order, Christ-Lee (CL) terms, derived either by correctly ordering the operators in the Hamiltonian, or by resolving ambiguous Feynman integrals. Renormalization theory depends on the sub-graph structure of ordinary Feynman graphs. The CL terms do not have a sub-graph structure. We show how to carry out renormalization in the presence of CL terms, by re-expressing these as 'pseudo-Feynman' integrals. We also explain how energy divergences cancel. - Highlights: Black-Right-Pointing-Pointer In Coulomb gauge QCD, we re-express Christ-Lee terms in the Hamiltonian as pseudo-Feynman integrals. Black-Right-Pointing-Pointer This gives a subgraph structure, and allows the ordinary renormalization process. Black-Right-Pointing-Pointer It also leads to cancellation of energy-divergences.

  18. Long-Range Coulomb Effect in Intense Laser-Driven Photoelectron Dynamics

    PubMed Central

    Quan, Wei; Hao, XiaoLei; Chen, YongJu; Yu, ShaoGang; Xu, SongPo; Wang, YanLan; Sun, RenPing; Lai, XuanYang; Wu, ChengYin; Gong, QiHuang; He, XianTu; Liu, XiaoJun; Chen, Jing

    2016-01-01

    In strong field atomic physics community, long-range Coulomb interaction has for a long time been overlooked and its significant role in intense laser-driven photoelectron dynamics eluded experimental observations. Here we report an experimental investigation of the effect of long-range Coulomb potential on the dynamics of near-zero-momentum photoelectrons produced in photo-ionization process of noble gas atoms in intense midinfrared laser pulses. By exploring the dependence of photoelectron distributions near zero momentum on laser intensity and wavelength, we unambiguously demonstrate that the long-range tail of the Coulomb potential (i.e., up to several hundreds atomic units) plays an important role in determining the photoelectron dynamics after the pulse ends. PMID:27256904

  19. On the Klein–Gordon oscillator subject to a Coulomb-type potential

    SciTech Connect

    Bakke, K. Furtado, C.

    2015-04-15

    By introducing the scalar potential as modification in the mass term of the Klein–Gordon equation, the influence of a Coulomb-type potential on the Klein–Gordon oscillator is investigated. Relativistic bound states solutions are achieved to both attractive and repulsive Coulomb-type potentials and the arising of a quantum effect characterized by the dependence of angular frequency of the Klein–Gordon oscillator on the quantum numbers of the system is shown. - Highlights: • Interaction between the Klein–Gordon oscillator and a modified mass term. • Relativistic bound states for both attractive and repulsive Coulomb-type potentials. • Dependence of the Klein–Gordon oscillator frequency on the quantum numbers. • Relativistic analogue of a position-dependent mass system.

  20. Coulomb impurities in two-dimensional topological insulators

    NASA Astrophysics Data System (ADS)

    Zhu, Jia-Lin; Li, Guo; Yang, Ning

    2017-03-01

    Introducing a powerful method, we obtain the exact solutions for a Coulomb impurity in two-dimensional infinite and finite topological insulators. The level order and zero-energy degeneracy of the spectra are found to be quite different between topological trivial and nontrivial phases. For quantum dots of topological insulator, the variation of the edge and Coulomb states with dot size, Coulomb potential, and magnetic field are clearly shown. It is found that for small dots the edge states can be strongly coupled with the Coulomb states and for large dots the edge states are insensitive to the Coulomb fields but sensitive to the magnetic fields.

  1. Evidence for a base-pairing interaction between U6 small nuclear RNA and 5' splice site during the splicing reaction in yeast.

    PubMed Central

    Sawa, H; Abelson, J

    1992-01-01

    U6 small nuclear RNA (snRNA) is an essential factor in mRNA splicing. On the basis of the high conservation of its sequence, it has been proposed that U6 snRNA may function catalytically during the splicing reaction. If this is the case, it is likely that U6 snRNA interacts with the splice sites in the spliceosome to catalyze the reaction. We have used UV crosslinking to analyze the interactions of U6 snRNA with the splicing substrates during the yeast splicing reaction. Crosslinked products in which the central region of U6 snRNA was joined to the 5' splice site region of mRNA precursor and lariat intermediate were identified. The crosslinking sites were precisely located in one of these products. The results suggest a possible base-pairing interaction between U6 snRNA and the 5' splice site of the mRNA precursor. Images PMID:1333604

  2. "Coulombic Viscosity" In Granular Materials: Planetary and Astrophysical Implications

    NASA Technical Reports Server (NTRS)

    Marshall, J. R.

    1999-01-01

    The term "Coulombic viscosity" is introduced here to define an empirically observed phenomenon from experiments conducted in both microgravity, and in ground-based 1-g conditions. In the latter case, a sand attrition device was employed to test the longevity of aeolian materials by creating two intersecting grain-circulation paths or cells that would lead to most of the grain energy being expended on grain-to-grain collisions (simulating dune systems). In the areas in the device where gravitationally-driven grain-slurries recycled the sand, the slurries moved with a boundary-layer impeded motion down the chamber walls. Excessive electrostatic charging of the grains during these experiments was prevented by the use of an a.c. corona (created by a Tesla coil) through which the grains passed on every cycle. This created both positive and negative ions which neutralized the triboelectrically-generated grain charges. When the corona was switched on, the velocity of the wall-attached slurries increased by a factor of two as approximately determined by direct observation. What appeared to be a freely-flowing slurry of grains impeded only by intergranular mechanical friction, had obviously been significantly retarded in its motion by electrostatic forces between the grains; with the charging reduced, the grains were able to move past one another without a flow "viscosity" imposed by the Coulombic intergranular forces. A similar phenomenon was observed during microgravity experiments aboard Space Shuttle in USML-1 & USML-2 spacelabs where freely-suspended clouds of sand were being investigated for their potential to for-m aggregates. In this environment, the grains were also charged electrostatically (by natural processes prior to flight), but were free from the intervention of gravity in their interactions. The grains were dispersed into dense clouds by bursts of air turbulence and allowed to form aggregates as the ballistic and turbulent motions damped out. During this

  3. Study of Pair and many-body interactions in rare-gas halide atom clusters using negative ion zero electron kinetic energy (ZEKE) and threshold photodetachment spectroscopy

    SciTech Connect

    Yourshaw, Ivan

    1998-07-09

    The diatomic halogen atom-rare gas diatomic complexes KrBr-, XeBr-, and KrCl- are studied in this work by zero electron kinetic energy (ZEKE) spectroscopy in order to characterize the weak intermolecular diatomic potentials of these species. Also, the ZEKE and threshold photodetachment spectra of the polyatomic clusters ArnBr- (n = 2-9) and ArnI- (n = 2-19) are studied to obtain information about the non-additive effects on the interactions among the atoms. This work is part of an ongoing effort to characterize the pair and many-body potentials of the complete series of rare gas halide clusters. In these studies we obtain information about both the anionic and neutral clusters.

  4. Transformative Evolution of Organolead Triiodide Perovskite Thin Films from Strong Room-Temperature Solid-Gas Interaction between HPbI3-CH3NH2 Precursor Pair.

    PubMed

    Pang, Shuping; Zhou, Yuanyuan; Wang, Zaiwei; Yang, Mengjin; Krause, Amanda R; Zhou, Zhongmin; Zhu, Kai; Padture, Nitin P; Cui, Guanglei

    2016-01-27

    We demonstrate the feasibility of a nonsalt-based precursor pair--inorganic HPbI3 solid and organic CH3NH2 gas--for the deposition of uniform CH3NH3PbI3 perovskite thin films. The strong room-temperature solid-gas interaction between HPbI3 and CH3NH2 induces transformative evolution of ultrasmooth, full-coverage perovskite thin films at a rapid rate (in seconds) from nominally processed rough, partial-coverage HPbI3 thin films. The chemical origin of this behavior is elucidated via in situ experiments. Perovskite solar cells, fabricated using MAPbI3 thin films thus deposited, deliver power conversion efficiencies up to 18.2%, attesting to the high quality of the perovskite thin films deposited using this transformative process.

  5. Determination of nucleosides and nucleotides in baby foods by hydrophilic interaction chromatography coupled to tandem mass spectrometry in the presence of hydrophilic ion-pairing reagents.

    PubMed

    Mateos-Vivas, María; Rodríguez-Gonzalo, Encarnación; Domínguez-Álvarez, Javier; García-Gómez, Diego; Carabias-Martínez, Rita

    2016-11-15

    In this work we propose a rapid and efficient method for the joint determination of nucleosides and nucleotides in dairy and non-dairy baby foods based on hydrophilic interaction chromatography coupled to tandem mass spectrometry in the presence of diethylammonium (DEA) as a hydrophilic ion-pairing reagent (IP-HILIC-MS/MS). Sample treatment of the baby food included dilution with water and centrifugal ultrafiltration (CUF) with an additional washing step that notably improved the global performance of the process. Later dilution of the extract with acetonitrile allowed adequate separation in the HILIC system. With the proposed treatment, we obtained extraction recoveries higher than 80% and, additionally, no matrix effects were observed. The CUF-IP-HILIC-MS/MS method was validated according to the 2002/657/EC decision and was used for the quantification of nucleotides and nucleosides in sixteen samples of commercial baby foods.

  6. Enhancement of the Coulomb collision rate by individual particle wakes

    NASA Astrophysics Data System (ADS)

    Baalrud, Scott; Scheiner, Brett

    2013-09-01

    Charged particles moving in a plasma leave a trailing wake in their electric potential profile associated with the response function of the medium. For superthermal particles, these wakes can cause significant departures from the oft-assumed screened Coulomb potential profile. The wakes extend the interaction length scale beyond the Debye screening length for collisions between fast test particles and field particles in their wake. This can increase the Coulomb collision rate for velocities beyond the thermal speed. To demonstrate this effect, we consider the relaxation rate due to electron-electron collisions of an electron distribution function with initially depleted tails, as is common near boundary sheaths or double layers. This problem is related to Langmuir's paradox. We compare the standard Landau (Fokker-Planck) collision operator, which does not account for wakes, with the Lenard-Balescu collision operator, which includes wake effects through the linear dielectric response function. For this distribution, the linear dielectric is described by the incomplete plasma dispersion function. We compare the collision operators directly as well as the relaxation rate determined from a hybrid kinetic-fluid model. S. D. Baalrud, Phys. Plasmas 20, 012118 (2013).

  7. Morphological evolution of coexisting amphipod species pairs from sulfidic caves suggests competitive interactions and character displacement, but no environmental filtering and convergence.

    PubMed

    Fišer, Cene; Luštrik, Roman; Sarbu, Serban; Flot, Jean-François; Trontelj, Peter

    2015-01-01

    Phenotypically similar species coexisting in extreme environments like sulfidic water are subject to two opposing eco-evolutionary processes: those favoring similarity of environment-specific traits, and those promoting differences of traits related to resource use. The former group of processes includes ecological filtering and convergent or parallel evolution, the latter competitive exclusion, character displacement and divergent evolution. We used a unique eco-evolutionary study system composed of two independent pairs of coexisting amphipod species (genus Niphargus) from the sulfidic caves Movile in Romania and Frasassi in Italy to study the relative contribution and interaction of both processes. We looked at the shape of the multifunctional ventral channel as a trait ostensibly related to oxygenation and sulfide detoxification, and at body size as a resource-related trait. Phylogenetic analysis suggests that the sulfidic caves were colonized separately by ancestors of each species. Species within pairs were more dissimilar in their morphology than expected according to a null model based on regional species pool. This might indicate competitive interactions shaping the morphology of these amphipod species. Moreover, our results suggest that the shape of the ventral channel is not subject to long-term convergent selection or to the process of environmental filtering, and as such probably does not play a role in sulfide tolerance. Nevertheless, the ancestral conditions reconstructed using the comparative method tended to be more similar than null-model expectations. This shift in patterns may reflect a temporal hierarchy of eco-evolutionary processes, in which initial environmental filtering became later on superseded by character displacement or other competition-driven divergent evolutionary processes.

  8. A genome-wide gene–gene interaction analysis identifies an epistatic gene pair for lung cancer susceptibility in Han Chinese

    PubMed Central

    Chu, Minjie; Zhang, Ruyang; Zhao, Yang; Shen, Hongbing; Chen, Feng

    2014-01-01

    Lung cancer is the leading cause of cancer-related deaths worldwide. By now, genome-wide association studies (GWAS) have identified numerous loci associated with the risk of developing lung cancer. However, these loci account for only a small fraction of the familial lung cancer risk. We hypothesized that epistasis may contribute to the missing heritability. To test this hypothesis, we systematically evaluated the association of epistasis of genetic variants with risk of lung cancer in Han Chinese cohorts. We conducted a pairwise genetic interaction analysis of 591370 variants, using BOolean Operation-based Screening and Testing (BOOST), in an ongoing GWAS of lung cancer that includes 2331 cases and 3077 controls. Pairs of epistatic loci with P BOOST ≤ 1.00×10−6 were further evaluated by a logistic regression model (LRM) with covariate adjustment. Four promising epistatic pairs identified at the screening stage (P LRM ≤ 2.86×10− 13) were validated in two replication cohorts: the first from Beijing (1534 cases and 1489 controls) and the second from Shenyang and Guangzhou (2512 cases and 2449 controls). Using this combined analysis, we identified an interaction between rs2562796 and rs16832404 at 2p32.2 that was significantly associated with the risk of developing lung cancer (P LRM = 1.03×10−13 in total 13 392 subjects). This study is the first investigation of epistasis for lung cancer on a genome-wide scale in Han Chinese. It addresses part of the missing heritability in lung cancer risk and provides novel insight into the multifactorial etiology of lung cancer. PMID:24325914

  9. Doping Induced Electronic Phase Separation and Coulomb Bubbles in Layered Superconductors

    NASA Astrophysics Data System (ADS)

    Saarela, M.; Kusmartsev, F. V.

    2010-12-01

    We study properties of charge fluids with random impurities or heavy polarons using a microscopic Hamiltonian with the full many-body Coulomb interaction. At zero temperature and high enough density the bosonic fluid is superconducting, but when density decreases the Coulomb interaction will be strongly over-screened and impurities or polarons begin to trap charge carriers forming bound quasiparticle like clusters, which we call Coulomb bubbles or clumps. These bubbles are embedded inside the superconductor and form nuclei of a new insulating state. The growth of a bubble is terminated by the Coulomb force. The fluid contains two groups of charge carriers associated with free and localized states. The insulating state arises via a percolation of the insulating islands of bubbles, which cluster and prevent the flow of the electrical supercurrent through the system. Our results are applicable to HTSC. There the Coulomb fluids discussed in the paper correspond to mobile holes located on Cu sites and heavy polarons or charged impurities located on Oxygen sites. As a result of our calculations the following two-componet picture of two competing orders in cuprates arise. The mobile and localized states are competing with each other and their balance is controlled by doping. At high doping a large Fermi surface is open. There the density of real charge carriers is significantly larger than the density of the doped ones. When doping decreases more and more carriers are localized as Coulomb clumps which are creating around heavy polarons localized on Oxygen sites and forming a regular lattice. The picture is consistent with the Gorkov and Teitelbaum (GT) analysis 1,2 of the transport, Hall effect data and the ARPES spectra as well as with nanoscale superstructures observed in Scanning Tunneling Microscope(STM) experiments [3-8]. The scenario of the clump formation may be also applicable to pnictides, where two types of clumps may arise even at very high temperatures.

  10. Doping Induced Electronic Phase Separation and Coulomb Bubbles in Layered Superconductors

    NASA Astrophysics Data System (ADS)

    Saarela, M.; Kusmartsev, F. V.

    We study properties of charge fluids with random impurities or heavy polarons using a microscopic Hamiltonian with the full many-body Coulomb interaction. At zero temperature and high enough density the bosonic fluid is superconducting, but when density decreases the Coulomb interaction will be strongly over-screened and impurities or polarons begin to trap charge carriers forming bound quasiparticle like clusters, which we call Coulomb bubbles or clumps. These bubbles are embedded inside the superconductor and form nuclei of a new insulating state. The growth of a bubble is terminated by the Coulomb force. The fluid contains two groups of charge carriers associated with free and localized states. The insulating state arises via a percolation of the insulating islands of bubbles, which cluster and prevent the flow of the electrical supercurrent through the system. Our results are applicable to HTSC. There the Coulomb fluids discussed in the paper correspond to mobile holes located on Cu sites and heavy polarons or charged impurities located on Oxygen sites. As a result of our calculations the following two-componet picture of two competing orders in cuprates arise. The mobile and localized states are competing with each other and their balance is controlled by doping. At high doping a large Fermi surface is open. There the density of real charge carriers is significantly larger than the density of the doped ones. When doping decreases more and more carriers are localized as Coulomb clumps which are creating around heavy polarons localized on Oxygen sites and forming a regular lattice. The picture is consistent with the Gorkov and Teitelbaum (GT) analysis 1,2 of the transport, Hall effect data and the ARPES spectra as well as with nanoscale superstructures observed in Scanning Tunneling Microscope(STM) experiments [3-8]. The scenario of the clump formation may be also applicable to pnictides, where two types of clumps may arise even at very high temperatures.

  11. Interdot Coulomb correlation effects and spin-orbit coupling in two carbon nanotube quantum dots

    SciTech Connect

    Wang, Zhen-Hua; Kuang, Xiao-Yu Zhong, Ming-Min; Shao, Peng; Li, Hui

    2014-01-28

    Transport properties of the two-level Kondo effect involving spin, orbital, and pseudospin degrees of freedom are examined in a parallel carbon nanotube double quantum dot with a sufficient interdot Coulomb interaction and small interdot tunneling. The interdot Coulomb correlation effects are taken into account, and it plays an important role in forming bonding and antibonding states. Attached to ferromagnetic leads, the Kondo effect is observed at the interdot Coulomb blockade region with degeneracy of spin, orbital, and pseudospin degrees of freedom. A crossover from a two-level Kondo state involving the fivefold degeneracy of the double quantum dots to an SU(4) spin-orbit Kondo state and to an SU(2) spin-Kondo effect is demonstrated. At finite magnetic field, the splitting of the spin, orbital, and pseudospin Kondo resonance can be restored. For finite intradot Coulomb interaction U, there is a competition between the single-dot Kondo effect and the antiferromagnetic exchange coupling J{sub AFM}, resulting in the suppression of the Kondo resonance. Moreover, both the J{sub AFM} and the Zeeman interactions compete, leading to need a much higher value of the magnetic field to compensate for the Kondo splitting.

  12. Hamiltonian of a many-electron system with single-electron and electron-pair states in a two-dimensional periodic potential

    NASA Astrophysics Data System (ADS)

    Hai, Guo-Qiang; Peeters, François M.

    2015-01-01

    Based on the metastable electron-pair energy band in a two-dimensional (2D) periodic potential obtained previously by Hai and Castelano [J. Phys.: Condens. Matter 26, 115502 (2014)], we present in this work a Hamiltonian of many electrons consisting of single electrons and electron pairs in the 2D system. The electron-pair states are metastable of energies higher than those of the single-electron states at low electron density. We assume two different scenarios for the single-electron band. When it is considered as the lowest conduction band of a crystal, we compare the obtained Hamiltonian with the phenomenological model Hamiltonian of a boson-fermion mixture proposed by Friedberg and Lee [Phys. Rev. B 40, 6745 (1989)]. Single-electron-electron-pair and electron-pair-electron-pair interaction terms appear in our Hamiltonian and the interaction potentials can be determined from the electron-electron Coulomb interactions. When we consider the single-electron band as the highest valence band of a crystal, we show that holes in this valence band are important for stabilization of the electron-pair states in the system.

  13. The effect of dispersion forces on the interaction energies and far infrared spectra of protic ionic liquids.

    PubMed

    Ludwig, Ralf

    2015-06-07

    We could show by means of dispersion-corrected DFT calculations that the interaction energy in protic ionic liquids can be dissected into Coulomb interaction, hydrogen bonding and dispersion interaction. The H-bond energy as well as the dispersion energy can be quantified to be 50 kJ mol(-1) each representing ten percent of the overall interaction energy. The dispersion interaction could be dissected into two portions. One third could be related to the dispersion interaction within an ion-pair enhancing the H-bond strength, two thirds stem from dispersion interaction between the ion-pairs. This distribution of dispersion interaction is reflected in the far infrared (FIR) spectra. The H-bond band is shifted weaker than the low frequency band where the latter indicates diffuse cation-anion interaction and H-bond bending motions. Finally, we can dissect the different types of interaction energies indicating their characteristic influence on vibrational modes in the FIR.

  14. A classical description of relaxation of interacting pairs of unlike spins: Extension to T1 ϱ, T2, and T1 ϱoff, including contact interactions

    NASA Astrophysics Data System (ADS)

    Konig, Seymour H.

    A novel derivation of the equations that describe the spin-lattice magnetic relaxation of nuclear spin moments, in liquids, resulting from magnetic dipolar interactions with neighboring paramagnetic ions, the Solomon-Bloembergen-Morgan equations was previously presented (S. H. Koenig, J. Magn. Reson.31, 1 (1978)). The derivation involves a computation of the dissipative energy flow from the nuclear spins to the lattice rather than a computation of the lattice-produced fluctuations of the local field at the nuclear spins. Two advantages accrue: (1) the spectral densities that enter into the relaxation expressions can be directly related to well-defined absorption transitions and relaxation processes of the paramagnetic ions, clarifying the physical processes that produce relaxation, and (2) the derivation can be readily generalized to paramagnetic ions with arbitrary spin Hamiltonian, and to deviations of their susceptibility from Curie law behavior. The derivation is extended to include relaxation in liquids in the rotating frame: the on resonance T1 ϱ which reduces to T2 for small amplitude radiofrequency fields; and the off resonance T1 ϱoff, which reduces to T1. The results, which are given for contact as well as dipolar interactions, also describe relaxation of 13C and 15N nuclei by protons under conditions of proton-decoupling, a situation becoming increasingly important in the study of biological macromolecules by high-resolution NMR spectroscopy.

  15. Nonlinear organic plasmonics: Applications to optical control of Coulomb blocking in nanojunctions

    SciTech Connect

    Fainberg, B. D.; Li, G.

    2015-08-03

    Purely organic materials with negative and near-zero dielectric permittivity can be easily fabricated. Here, we develop a theory of nonlinear non-steady-state organic plasmonics with strong laser pulses that enable us to obtain near-zero dielectric permittivity during a short time. Our consideration is based on the model of the interaction of strong (phase modulated) laser pulse with organic molecules developed by one of the authors before, extended to the dipole-dipole intermolecular interactions in the condensed matter. We have proposed to use non-steady-state organic plasmonics for the enhancement of intersite dipolar energy-transfer interaction in the quantum dot wire that influences on electron transport through nanojunctions. Such interactions can compensate Coulomb repulsions for particular conditions. We propose the exciton control of Coulomb blocking in the quantum dot wire based on the non-steady-state near-zero dielectric permittivity of the organic host medium.

  16. Base Pairing Interaction between 5′- and 3′-UTRs Controls icaR mRNA Translation in Staphylococcus aureus

    PubMed Central

    Ruiz de los Mozos, Igor; Vergara-Irigaray, Marta; Segura, Victor; Villanueva, Maite; Bitarte, Nerea; Saramago, Margarida; Domingues, Susana; Arraiano, Cecilia M.; Fechter, Pierre; Romby, Pascale; Valle, Jaione; Solano, Cristina; Lasa, Iñigo; Toledo-Arana, Alejandro

    2013-01-01

    The presence of regulatory sequences in the 3′ untranslated region (3′-UTR) of eukaryotic mRNAs controlling RNA stability and translation efficiency is widely recognized. In contrast, the relevance of 3′-UTRs in bacterial mRNA functionality has been disregarded. Here, we report evidences showing that around one-third of the mapped mRNAs of the major human pathogen Staphylococcus aureus carry 3′-UTRs longer than 100-nt and thus, potential regulatory functions. We selected the long 3′-UTR of icaR, which codes for the repressor of the main exopolysaccharidic compound of the S. aureus biofilm matrix, to evaluate the role that 3′-UTRs may play in controlling mRNA expression. We showed that base pairing between the 3′-UTR and the Shine-Dalgarno (SD) region of icaR mRNA interferes with the translation initiation complex and generates a double-stranded substrate for RNase III. Deletion or substitution of the motif (UCCCCUG) within icaR 3′-UTR was sufficient to abolish this interaction and resulted in the accumulation of IcaR repressor and inhibition of biofilm development. Our findings provide a singular example of a new potential post-transcriptional regulatory mechanism to modulate bacterial gene expression through the interaction of a 3′-UTR with the 5′-UTR of the same mRNA. PMID:24367275

  17. Alteration of intersubunit acid–base pair interactions at the quasi-threefold axis of symmetry of Cucumber mosaic virus disrupts aphid vector transmission

    SciTech Connect

    Bricault, Christine A.; Perry, Keith L.

    2013-06-05

    In the atomic model of Cucumber mosaic virus (CMV), six amino acid residues form stabilizing salt bridges between subunits of the asymmetric unit at the quasi-threefold axis of symmetry. To evaluate the effects of these positions on virion stability and aphid vector transmissibility, six charged amino acid residues were individually mutated to alanine. All of the six engineered viruses were viable and exhibited near wild type levels of virion stability in the presence of urea. Aphid vector transmissibility was nearly or completely eliminated in the case of four of the mutants; two mutants demonstrated intermediate aphid transmissibility. For the majority of the engineered mutants, second-site mutations were observed following aphid transmission and/or mechanical passaging, and one restored transmission rates to that of the wild type. CMV capsids tolerate disruption of acid–base pairing interactions at the quasi-threefold axis of symmetry, but these interactions are essential for maintaining aphid vector transmissibility. - Highlights: ► Amino acids between structural subunits of Cucumber mosaic virus affect vector transmission. ► Mutant structural stability was retained, while aphid vector transmissibility was disrupted. ► Spontaneous, second-site mutations restored aphid vector transmissibility.

  18. On the lattice dynamics of metallic hydrogen and other Coulomb systems

    NASA Technical Reports Server (NTRS)

    Beck, H.; Straus, D.

    1975-01-01

    Numerical results for the phonon spectra of metallic hydrogen and other Coulomb systems in cubic lattices are presented. In second order in the electron-ion interaction, the behavior of the dielectric function of the interacting electron gas for arguments around the seond Fermi harmonic leads to drastic Kohn anomalies and even to imaginary phonon frequencies. Third-order band-structure corrections are also calculated. Properties of self-consistent phonons and the validity of the adiabatic approximation are discussed.

  19. Coulomb-stable triply charged diatomic: HeY3+

    NASA Astrophysics Data System (ADS)

    Wesendrup, Ralf; Pernpointner, Markus; Schwerdtfeger, Peter

    1999-11-01

    Accurate relativistic coupled-cluster calculations show that the triply charged species HeY3+ is a stable molecule and represents the lightest diatomic trication that does not undergo a Coulomb fragmentation into charged fragments. The diatomic potential-energy curve is approximated by an extended Morse potential, and vibrational-rotational constants for HeY3+ are predicted (Re=224.3 pm, D0=0.394 eV, ωe=437 cm-1, ωexe=15.8 cm-1, Be=0.877 cm-1). It is further shown that the He-Y3+ bond can basically be described as a charge-induced dipole interaction.

  20. Electron correlation within the relativistic no-pair approximation

    NASA Astrophysics Data System (ADS)

    Almoukhalalati, Adel; Knecht, Stefan; Jensen, Hans Jørgen Aa.; Dyall, Kenneth G.; Saue, Trond

    2016-08-01

    This paper addresses the definition of correlation energy within 4-component relativistic atomic and molecular calculations. In the nonrelativistic domain the correlation energy is defined as the difference between the exact eigenvalue of the electronic Hamiltonian and the Hartree-Fock energy. In practice, what is reported is the basis set correlation energy, where the "exact" value is provided by a full Configuration Interaction (CI) calculation with some specified one-particle basis. The extension of this definition to the relativistic domain is not straightforward since the corresponding electronic Hamiltonian, the Dirac-Coulomb Hamiltonian, has no bound solutions. Present-day relativistic calculations are carried out within the no-pair approximation, where the Dirac-Coulomb Hamiltonian is embedded by projectors eliminating the troublesome negative-energy solutions. Hartree-Fock calculations are carried out with the implicit use of such projectors and only positive-energy orbitals are retained at the correlated level, meaning that the Hartree-Fock projectors are frozen at the correlated level. We argue that the projection operators should be optimized also at the correlated level and that this is possible by full Multiconfigurational Self-Consistent Field (MCSCF) calculations, that is, MCSCF calculations using a no-pair full CI expansion, but including orbital relaxation from the negative-energy orbitals. We show by variational perturbation theory that the MCSCF correlation energy is a pure MP2-like correlation expression, whereas the corresponding CI correlation energy contains an additional relaxation term. We explore numerically our theoretical analysis by carrying out variational and perturbative calculations on the two-electron rare gas atoms with specially tailored basis sets. In particular, we show that the correlation energy obtained by the suggested MCSCF procedure is smaller than the no-pair full CI correlation energy, in accordance with the underlying

  1. Electron correlation within the relativistic no-pair approximation.

    PubMed

    Almoukhalalati, Adel; Knecht, Stefan; Jensen, Hans Jørgen Aa; Dyall, Kenneth G; Saue, Trond

    2016-08-21

    This paper addresses the definition of correlation energy within 4-component relativistic atomic and molecular calculations. In the nonrelativistic domain the correlation energy is defined as the difference between the exact eigenvalue of the electronic Hamiltonian and the Hartree-Fock energy. In practice, what is reported is the basis set correlation energy, where the "exact" value is provided by a full Configuration Interaction (CI) calculation with some specified one-particle basis. The extension of this definition to the relativistic domain is not straightforward since the corresponding electronic Hamiltonian, the Dirac-Coulomb Hamiltonian, has no bound solutions. Present-day relativistic calculations are carried out within the no-pair approximation, where the Dirac-Coulomb Hamiltonian is embedded by projectors eliminating the troublesome negative-energy solutions. Hartree-Fock calculations are carried out with the implicit use of such projectors and only positive-energy orbitals are retained at the correlated level, meaning that the Hartree-Fock projectors are frozen at the correlated level. We argue that the projection operators should be optimized also at the correlated level and that this is possible by full Multiconfigurational Self-Consistent Field (MCSCF) calculations, that is, MCSCF calculations using a no-pair full CI expansion, but including orbital relaxation from the negative-energy orbitals. We show by variational perturbation theory that the MCSCF correlation energy is a pure MP2-like correlation expression, whereas the corresponding CI correlation energy contains an additional relaxation term. We explore numerically our theoretical analysis by carrying out variational and perturbative calculations on the two-electron rare gas atoms with specially tailored basis sets. In particular, we show that the correlation energy obtained by the suggested MCSCF procedure is smaller than the no-pair full CI correlation energy, in accordance with the underlying

  2. Nonperturbative multiphoton processes and electron-positron pair production

    NASA Astrophysics Data System (ADS)

    Hatsagortsyan, K. Z.; Müller, C.; Keitel, C. H.

    2006-04-01

    Various regimes of pair production in laser fields are analyzed. Particularly, the question of the observability of pair production in a nonperturbative multiphoton regime is discussed. A simple heuristic method is employed which gives order-of-magnitude estimates for probabilities of multiphoton processes and allows to describe its main features. The method is initially probed upon the known process of pair production in a Coulomb and a strong laser field. Then it is applied to the nonperturbative multiphoton regime of the pair production process in a standing laser wave.

  3. Particle Diffusion Due to Coulomb Scattering

    SciTech Connect

    V. Lebedev and S. Nagaitsev

    2002-06-03

    Conventionally, the multiple and single particle scattering in a storage ring are considered to be independent. Such an approach is simple and often yields sufficiently accurate results. Nevertheless, there is a class of problems where such an approach is not adequate and the single and multiple scattering need to be considered together. This can be achieved by solving an integro-differential equation for the particle distribution function, which correctly treats particle Coulomb scattering in the presence of betatron motion. A derivation of the equation is presented in the article. A numerical solution for one practical case is also considered.

  4. Action principle for Coulomb collisions in plasmas

    DOE PAGES

    Hirvijoki, Eero

    2016-09-14

    In this study, an action principle for Coulomb collisions in plasmas is proposed. Although no natural Lagrangian exists for the Landau-Fokker-Planck equation, an Eulerian variational formulation is found considering the system of partial differential equations that couple the distribution function and the Rosenbluth-MacDonald-Judd potentials. Conservation laws are derived after generalizing the energy-momentum stress tensor for second order Lagrangians and, in the case of a test-particle population in a given plasma background, the action principle is shown to correspond to the Langevin equation for individual particles.

  5. Cooper pair splitter realized in a two-quantum-dot Y-junction.

    PubMed

    Hofstetter, L; Csonka, S; Nygård, J; Schönenberger, C

    2009-10-15

    Non-locality is a fundamental property of quantum mechanics that manifests itself as correlations between spatially separated parts of a quantum system. A fundamental route for the exploration of such phenomena is the generation of Einstein-Podolsky-Rosen (EPR) pairs of quantum-entangled objects for the test of so-called Bell inequalities. Whereas such experimental tests of non-locality have been successfully conducted with pairwise entangled photons, it has not yet been possible to realize an electronic analogue of it in the solid state, where spin-1/2 mobile electrons are the natural quantum objects. The difficulty stems from the fact that electrons are immersed in a macroscopic ground state-the Fermi sea-which prevents the straightforward generation and splitting of entangled pairs of electrons on demand. A superconductor, however, could act as a source of EPR pairs of electrons, because its ground-state is composed of Cooper pairs in a spin-singlet state. These Cooper pairs can be extracted from a superconductor by tunnelling, but, to obtain an efficient EPR source of entangled electrons, the splitting of the Cooper pairs into separate electrons has to be enforced. This can be achieved by having the electrons 'repel' each other by Coulomb interaction. Controlled Cooper pair splitting can thereby be realized by coupling of the superconductor to two normal metal drain contacts by means of individually tunable quantum dots. Here we demonstrate the first experimental realization of such a tunable Cooper pair splitter, which shows a surprisingly high efficiency. Our findings open a route towards a first test of the EPR paradox and Bell inequalities in the solid state.

  6. Constructing optimal backbone segments for joining fixed DNA base pairs.

    PubMed Central

    Mazur, J; Jernigan, R L; Sarai, A

    1996-01-01

    A method is presented to link a sequence of space-fixed base pairs by the sugar-phosphate segments of single nucleotides and to evaluate the effects in the backbone caused by this positioning of the bases. The entire computational unit comprises several nucleotides that are energy-minimized, subject to constraints imposed by the sugar-phosphate backbone segments being anchored to space-fixed base pairs. The minimization schemes are based on two stages, a conjugate gradient method followed by a Newton-Raphson algorithm. Because our purpose is to examine the response, or relaxation, of an artificially stressed backbone, it is essential to be able to obtain, as closely as possible, a lowest minimum energy conformation of the backbone segment in conformational space. For this purpose, an algorithm is developed that leads to the generation of an assembly of many local energy minima. From these sets of local minima, one conformation corresponding to the one with the lowest minimum is then selected and designated to represent the backbone segment at its minimum. The effective electrostatic potential of mean force is expressed in terms of adjustable parameters that incorporate solvent screening action in the Coulombic interactions between charged backbone atoms; these parameters are adjusted to obtain the best fit of the nearest-neighbor phosphorous atoms in an x-ray structure. PMID:8874023

  7. Thermodynamic properties of screened Coulomb balls

    NASA Astrophysics Data System (ADS)

    Bonitz, M.; Baumgartner, H.; Filinov, A.

    2006-10-01

    Complex plasmas in parabolic traps [1,2], especially Coulomb balls, can easily reach a strongly coupled state which is of great current interest in many fields, including trapped ions, ultracold plasmas and condensed matter. The advantage of the dust crystals is the direct experimental access to the individual particle positions, allowing for precision comparisons with theoretical models and numerical simulations. In this work the dependence of melting points of mesoscopic spherical crystals on the screening and particle number is analyzed. We present analytical results which are compared with simulation and experimental data [3,4,5]. It is shown that the influence of the screening on structural properties of these mesoscopic systems exhibts also a strong impact on the melting behavior. This analysis is based on Metropolis thermodynamic Monte Carlo simulations to obtain first principle thermodynamic properties of the strongly correlated Coulomb clusters. Finally, our results allow to propose a new non-invasive diagnostic to determine the dust temperature. [1] O. Arp, A. Piel and A. Melzer, Phys. Rev. Lett. 93, 165004 (2004).[2] P. Ludwig, S. Kosse and M. Bonitz, Phys. Rev. E 71, 046403 (2005).[3] M. Bonitz, D. Block, O. Arp, V. Golunychiy, H. Baumgartner, P. Ludwig, A. Piel and A. Filinov, Phys. Rev. Lett. 96, 075001 (2006). [4] O.S. Vaulina, S.A. Khrapak and G.E. Morfill, Phys. Rev. E 66, 016404 (2002). [5] J.P. Schiffer, Phys. Rev. Lett. 88, 205003 (2002)

  8. Coulomb excitation of radioactive {sup 79}Pb

    SciTech Connect

    Lister, C.J.; Blumenthal, D.; Davids, C.N.

    1995-08-01

    The technical challenges expected in experiments with radioactive beams can already be explored by using ions produced in primary reactions. In addition, the re-excitation of these ions by Coulomb excitation allows a sensitive search for collective states that are well above the yrast line. We are building an experiment to study Coulomb excitation of radioactive ions which are separated from beam particles by the Fragment Mass Analyzer. An array of gamma detectors will be mounted at the focal plane to measure the gamma radiation following re-excitation. Five Compton-suppressed Ge detectors and five planar LEPS detectors will be used. The optimum experiment of this type appears to be the study of {sup 79}Rb following the {sup 24}Mg ({sup 58}Ni,3p) reaction. We calculate that about 5 x 10{sup 5} {sup 79}Rb nuclei/second will reach the excitation foil. This rubidium isotope was selected for study as it is strongly produced and is highly deformed, so easily re-excited. The use of a {sup 58}Ni re-excitation foil offers the best yields. After re-excitation the ions will be subsequently transported into a shielded beamdump to prevent the accumulation of activity.

  9. Josephson-phase-controlled interplay between correlation effects and electron pairing in a three-terminal nanostructure

    NASA Astrophysics Data System (ADS)

    Domański, T.; Žonda, M.; Pokorný, V.; Górski, G.; Janiš, V.; Novotný, T.

    2017-01-01

    We study the subgap spectrum of the interacting single-level quantum dot coupled between two superconducting reservoirs, forming the Josephson-type circuit, and additionally hybridized with a metallic normal lead. This system allows for the phase-tunable interplay between the correlation effects and the proximity-induced electron pairing resulting in the singlet-doublet (0-π ) crossover and the phase-dependent Kondo effect. We investigate the spectral function, induced local pairing, Josephson supercurrent, and Andreev conductance in a wide range of system parameters by the numerically exact numerical renormalization group and quantum Monte Carlo calculations along with perturbative treatments in terms of the Coulomb repulsion and the hybridization term. Our results address especially the correlation effects reflected in dependencies of various quantities on the local Coulomb interaction strength as well as on the coupling to the normal lead. We quantitatively establish the phase-dependent Kondo temperature logTK(ϕ ) ∝cos2(ϕ /2 ) and show that it can be read off from the half-width of the zero-bias enhancement in the Andreev conductance in the doublet phase, which can be experimentally measured by the tunneling spectroscopy.

  10. Microscopic theory of the Coulomb based exchange coupling in magnetic tunnel junctions.

    PubMed

    Udalov, O G; Beloborodov, I S

    2017-05-04

    We study interlayer exchange coupling based on the many-body Coulomb interaction between conduction electrons in magnetic tunnel junction. This mechanism complements the known interaction between magnetic layers based on virtual electron hopping (or spin currents). We find that these two mechanisms have different behavior on system parameters. The Coulomb based coupling may exceed the hopping based exchange. We show that the Coulomb based exchange interaction, in contrast to the hopping based coupling, depends strongly on the dielectric constant of the insulating layer. The dependence of the interlayer exchange interaction on the dielectric properties of the insulating layer in magnetic tunnel junction is similar to magneto-electric effect where electric and magnetic degrees of freedom are coupled. We calculate the interlayer coupling as a function of temperature and electric field for magnetic tunnel junction with ferroelectric layer and show that the exchange interaction between magnetic leads has a sharp decrease in the vicinity of the ferroelectric phase transition and varies strongly with external electric field.

  11. Interaction of an anti-cancer photosensitizer with a genomic DNA: From base pair specificity and thermodynamic landscape to tuning the rate of detergent-sequestered dissociation.

    PubMed

    Paul, Bijan K; Ghosh, Narayani; Mukherjee, Saptarshi

    2016-05-15

    A detailed characterization of the binding interaction of a potent cancer cell photosensitizer, norharmane (NHM) with a genomic DNA (herring sperm; hsDNA) is undertaken with particular emphasis on deciphering the strength, mode, dynamics, energetics and kinetics of binding. A major focus of the study underlies a successful exploration of the concept of detergent-sequestered dissociation of drug from the drug-DNA complex. Biophysical techniques such as absorption, steady-state and time-resolved fluorescence spectroscopy, circular dichroism, DNA helix melting, stopped-flow fluorescence kinetics and calorimetry have been used. A primarily intercalative mode of binding of NHM with DNA is shown. However, the overall interaction is governed by more than one type of binding forces. We demonstrate that the essential prerequisite of a slower dissociation rate of drug from DNA helix is achieved by tenable choice surfactants. Our results also highlight an effective tunability of the rate of dissociation of the DNA-intercalated drug via detergent-sequestration. A detailed isothermal titration calorimetric study unveils the key role of hydrophobic force underlying NHM-hsDNA association. This is further substantiated by the enthalpy-entropy compensation behavior. The major entropic contribution in detergent-induced dissociation of NHM from NHM-hsDNA complex is also demonstrated. Our results present not only a comprehensive structural and thermodynamic profile, base pair specificity, association kinetics for binding of NHM with DNA but also explore the thermodynamic and kinetic aspects of dissociation of bound drug. Characterization and tuning of the essential prerequisites for a drug to be efficient in anti-cancer functionality bear direct and widespread significance in contemporary global research.

  12. 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.

  13. Neutron scattering studies of short-range order, atomic displacements, and effective pair interactions in a null-matrix Ni0.5262Pt0.48 crystal

    NASA Astrophysics Data System (ADS)

    Rodriguez, J. A.; Moss, S. C.; Robertson, J. L.; Copley, J. R. D.; Neumann, D. A.; Major, J.

    2006-09-01

    The best known exception to the Heine-Sampson and Bieber-Gauthier arguments for ordering effects in transition metal alloys (similar to the Hume-Rothery rules) is a NiPt alloy, whose phase diagram is similar to that of the CuAu system. Using neutron scattering we have investigated the local atomic order in a null-matrix Ni0.5262Pt0.48 single crystal. In a null-matrix alloy, the isotopic composition is adjusted so that the average neutron scattering length vanishes ( Ni62 has a negative scattering length nearly equal in magnitude to that of Pt). Consequently, all contributions to the total scattering depending on the average lattice are suppressed. The only remaining components of the elastic scattering are the short-range order (SRO) and size effect terms. These data permit the extraction of the SRO parameters (concentration-concentration correlations) as well as the displacement parameters (concentration-displacement correlations). Using the Krivoglaz-Clapp-Moss theory, we obtain the effective pair interactions (EPIs) between near neighbors in the alloy. The results can be used by theorists to model the alloy in the context of the electronic theory of alloy phase stability, including a preliminary evaluation of the local species-dependent displacements. Our maps of V(q) , the Fourier transform of the EPIs, show very similar shapes in the experimental and reconstructed data. This is of importance when comparing to electronic structure calculations.

  14. How Mg(2+) ion and water network affect the stability and structure of non-Watson-Crick base pairs in E. coli loop E of 5S rRNA: a molecular dynamics and reference interaction site model (RISM) study.

    PubMed

    Shanker, Sudhanshu; Bandyopadhyay, Pradipta

    2016-08-02

    The non-Watson-Crick (non-WC) base pairs of Escherichia coli loop E of 5S rRNA are stabilized by Mg(2+) ions through water-mediated interaction. It is important to know the synergic role of Mg(2+) and the water network surrounding Mg(2+) in stabilizing the non-WC base pairs of RNA. For this purpose, free energy change of the system is calculated using molecular dynamics (MD) simulation as Mg(2+) is pulled from RNA, which causes disturbance of the water network. It was found that Mg(2+) remains hexahydrated unless it is close to or far from RNA. In the pentahydrated form, Mg(2+) interacts directly with RNA. Water network has been identified by two complimentary methods; MD followed by a density-based clustering algorithm and three-dimensional-reference interaction site model. These two methods gave similar results. Identification of water network around Mg(2+) and non-WC base pairs gives a clue to the strong effect of water network on the stability of this RNA. Based on sequence analysis of all Eubacteria 5s rRNA, we propose that hexahydrated Mg(2+) is an integral part of this RNA and geometry of base pairs surrounding it adjust to accommodate the [Formula: see text]. Overall the findings from this work can help in understanding the basis of the complex structure and stability of RNA with non-WC base pairs.

  15. Reliable long-lasting depression interacts with variable short-term facilitation to determine corticostriatal paired-pulse plasticity in young rats

    PubMed Central

    Akopian, G; Walsh, J P

    2007-01-01

    Synaptic plasticity at corticostraital synapses is proposed to fine tune movment and improve motor skills. We found paired-pulse plasticity at corticostriatal synapses reflected variably expressed short-term facilitation blended with a consistent background of longer-lasting depression. Presynaptic modulation via neuotransmitter receptor activation was ruled out as a mechanism for long-lasting paired-pulse depression by examining the effect of selective receptor antagonists. EPSC amplitude and paired-pulse plasticity, however, was influenced by block of D2 dopamine receptors. Block of glutamate transport with l-transdicarboxylic acid (PDC) reduced EPSCs, possibly through a mechanism of AMPA receptor desensitization. Removal of AMPA receptor desensitization with cyclothiazide reduced the paired-pulse depression at long-duration interstimulus intervals (ISIs), indicating that AMPA receptor desensitization participates in corticostriatal paired-pulse plasticity. The low-affinity glutamate receptor antagonist cis-2,3-piperidine dicarboxylic acid (PDA) increased paired-pulse depression, suggesting that a presynaptic component also exists for long-lasting paired-pulse depression. Low Ca2+–high Mg2+ or BAPTA-AM dramatically reduced the amplitude of corticostriatal EPSCs and both manipulations increased the expression of facilitation and, to a lesser extent, they reduced long-lasting paired-pulse depression. EGTA-AM produced a smaller reduction in EPSC amplitude and it did not alter paired-pulse facilitation, but in contrast to low Ca2+ and BAPTA-AM, EGTA-AM increased long-lasting paired-pulse depression. These experiments suggest that facilitation and depression are sensitive to vesicle depletion, which is dependent upon changes in peak Ca2+ (i.e. low Ca2+–high Mg2+ or BAPTA-AM). In addition, the action of EGTA-AM suggests that basal Ca2+ regulates the recovery from long-lasting paired-pulse depression, possibly thourgh a Ca2+-sensitive process of vesicle delivery

  16. Elastic Coulomb breakup of 34Na

    NASA Astrophysics Data System (ADS)

    Singh, G.; Shubhchintak, Chatterjee, R.

    2016-08-01

    Background: 34Na is conjectured to play an important role in the production of seed nuclei in the alternate r -process paths involving light neutron rich nuclei very near the β -stability line, and as such, it is important to know its ground state properties and structure to calculate rates of the reactions it might be involved in, in the stellar plasma. Found in the region of `island of inversion', its ground state might not be in agreement with normal shell model predictions. Purpose: The aim of this paper is to study the elastic Coulomb breakup of 34Na on 208Pb to give us a core of 33Na with a neutron and in the process we try and investigate the one neutron separation energy and the ground state configuration of 34Na. Method: A fully quantum mechanical Coulomb breakup theory within the architecture of post-form finite range distorted wave Born approximation extended to include the effects of deformation is used to research the elastic Coulomb breakup of 34Na on 208Pb at 100 MeV/u. The triple differential cross section calculated for the breakup is integrated over the desired components to find the total cross-section, momentum, and angular distributions as well as the average momenta, along with the energy-angular distributions. Results: The total one neutron removal cross section is calculated to test the possible ground state configurations of 34Na. The average momentum results along with energy-angular calculations indicate 34Na to have a halo structure. The parallel momentum distributions with narrow full widths at half-maxima signify the same. Conclusion: We have attempted to analyze the possible ground state configurations of 34Na and in congruity with the patterns in the `island of inversion' conclude that even without deformation, 34Na should be a neutron halo with a predominant contribution to its ground state most probably coming from 33Na(3 /2+)⊗ 2 p3 /2ν configuration. We also surmise that it would certainly be useful and rewarding to test our

  17. 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.

  18. The ghost propagator in Coulomb gauge

    NASA Astrophysics Data System (ADS)

    Watson, P.; Reinhardt, H.

    2011-05-01

    We present results for a numerical study of the ghost propagator in Coulomb gauge whereby lattice results for the spatial gluon propagator are used as input to solving the ghost Dyson-Schwinger equation. We show that in order to solve completely, the ghost equation must be supplemented by a boundary condition (the value of the inverse ghost propagator dressing function at zero momentum) which determines if the solution is critical (zero value for the boundary condition) or subcritical (finite value). The various solutions exhibit a characteristic behavior where all curves follow the same (critical) solution when going from high to low momenta until `forced' to freeze out in the infrared to the value of the boundary condition. The boundary condition can be interpreted in terms of the Gribov gauge-fixing ambiguity; we also demonstrate that this is not connected to the renormalization. Further, the connection to the temporal gluon propagator and the infrared slavery picture of confinement is discussed.

  19. The ghost propagator in Coulomb gauge

    SciTech Connect

    Watson, P.; Reinhardt, H.

    2011-05-23

    We present results for a numerical study of the ghost propagator in Coulomb gauge whereby lattice results for the spatial gluon propagator are used as input to solving the ghost Dyson-Schwinger equation. We show that in order to solve completely, the ghost equation must be supplemented by a boundary condition (the value of the inverse ghost propagator dressing function at zero momentum) which determines if the solution is critical (zero value for the boundary condition) or subcritical (finite value). The various solutions exhibit a characteristic behavior where all curves follow the same (critical) solution when going from high to low momenta until 'forced' to freeze out in the infrared to the value of the boundary condition. The boundary condition can be interpreted in terms of the Gribov gauge-fixing ambiguity; we also demonstrate that this is not connected to the renormalization. Further, the connection to the temporal gluon propagator and the infrared slavery picture of confinement is discussed.

  20. Ion Coulomb Crystals and Their Applications

    NASA Astrophysics Data System (ADS)

    Drewsen, Michael

    The following text will give a brief introduction to the physics of the spatially ordered structures, so-called Coulomb crystals, that appear when confined ions are cooled to sufficiently low temperatures. It will as well briefly comment on the very diverse scientific applications of such crystals, which have emerged in the past two decades. While this document lacks figures and many specific references, it is the hope, not the text will stimulate the reader to dig deeper into one or more of the discussed subjects, and inspire her/him to think about new potential applications. A fully referenced journal article of essentially the same text can be found in Physica B 460, 105 (2015) [1].