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Sample records for aharonov-bohm ab effect

  1. Nonlocality of the Aharonov-Bohm effect

    NASA Astrophysics Data System (ADS)

    Aharonov, Yakir; Cohen, Eliahu; Rohrlich, Daniel

    2016-04-01

    Although the Aharonov-Bohm and related effects are familiar in solid-state and high-energy physics, the nonlocality of these effects has been questioned. Here we show that the Aharonov-Bohm effect has two very different aspects. One aspect is instantaneous and nonlocal; the other aspect, which depends on entanglement, unfolds continuously over time. While local, gauge-invariant variables may occasionally suffice for explaining the continuous aspect, we argue that they cannot explain the instantaneous aspect. Thus the Aharonov-Bohm effect is, in general, nonlocal.

  2. Thermoelectric effect in Aharonov-Bohm structures.

    PubMed

    Lu, Xin; Wang, Jian-Sheng; Morrel, William G; Ni, Xiaoxi; Wu, Chang-Qin; Li, Baowen

    2015-01-28

    The thermoelectric effects of a single Aharonov-Bohm (SAB) ring and coupled double Aharonov-Bohm (DAB) rings have been investigated on a theoretical basis, taking into account the contributions of both electrons and phonons to the transport process by using the nonequilibrium Green's function technique. The thermoelectric figure of merit of the coupled DAB rings cannot be predicted directly by combining the values of two SAB ring systems due to the contribution of electron-phonon interaction to coupling between the two sites connecting the rings. We find that thermoelectric efficiency can be optimized by modulating the phases of the magnetic flux threading the two rings. PMID:25537848

  3. Thermoelectric effect in Aharonov-Bohm structures

    NASA Astrophysics Data System (ADS)

    Lu, Xin; Wang, Jian-Sheng; Morrel, William G.; Ni, Xiaoxi; Wu, Chang-Qin; Li, Baowen

    2015-01-01

    The thermoelectric effects of a single Aharonov-Bohm (SAB) ring and coupled double Aharonov-Bohm (DAB) rings have been investigated on a theoretical basis, taking into account the contributions of both electrons and phonons to the transport process by using the nonequilibrium Green's function technique. The thermoelectric figure of merit of the coupled DAB rings cannot be predicted directly by combining the values of two SAB ring systems due to the contribution of electron-phonon interaction to coupling between the two sites connecting the rings. We find that thermoelectric efficiency can be optimized by modulating the phases of the magnetic flux threading the two rings.

  4. Tests of the Aharonov-Bohm effect

    NASA Astrophysics Data System (ADS)

    Caprez, Adam Preston

    The Aharonov-Bohm effect was first proposed in 1959, and has stimulated discussion and controversy since the start. Seen by many as a purely quantum mechanical effect, it nevertheless involves such issues as gauge invariance and relativistic dynamics. This multi-faceted nature has led it to be considered a keystone of modern quantum theory. Over the past half-century, interest has remained strong in what many believe is still an open debate as to the purely quantum nature. Additionally, discovery of similar effects for particles other than electrons has further driven curiosity. To better understand the issues such as electromagnetic mass and relativistic effects involved in the Aharonov-Bohm effect, a theoretical study of a simpler two particle system was done. The goal was to understand the manner in which mass of the system behaved strictly classically as compared to a relativistically. As a result of this, a Gedanken experiment is presented which serves as a test for covariance. The two particle system was extended to a spherical shell interacting with a single particle, and a second thought experiment put forth to explore a coupling between electromagnetism and gravitation. In the course of searching for simpler systems which involved the same issues as the Aharonov-Bohm effect, a system presented in the Feynman Lectures of Physics was found to be appropriate. We conduct a complete relativistic analysis of this system as a step towards a full relativistic analysis of the Aharonov-Bohm effect. Given the history and significance of the Aharonov-Bohm effect, it is perhaps surprising that relevant experimental tests had not been completed. For the first time, we searched for time delays as an electron passes a macroscopic solenoid. Such time delays are characteristic of classical forces acting on the electron. No such delays were found, seemingly confirming the standard viewpoint. It is still possible a classical explanation may exist for microscopic solenoids

  5. The electric Aharonov-Bohm effect

    NASA Astrophysics Data System (ADS)

    Weder, Ricardo

    2011-05-01

    The seminal paper of Aharonov and Bohm [Phys. Rev. 115, 485 (1959)], 10.1103/PhysRev.115.485 is at the origin of a very extensive literature in some of the more fundamental issues in physics. They claimed that electromagnetic fields can act at a distance on charged particles even if they are identically zero in the region of space where the particles propagate, that the fundamental electromagnetic quantities in quantum physics are not only the electromagnetic fields but also the circulations of the electromagnetic potentials; what gives them a real physical significance. They proposed two experiments to verify their theoretical conclusions. The magnetic Aharonov-Bohm effect, where an electron is influenced by a magnetic field that is zero in the region of space accessible to the electron, and the electric Aharonov-Bohm effect where an electron is affected by a time-dependent electric potential that is constant in the region where the electron is propagating, i.e., such that the electric field vanishes along its trajectory. The Aharonov-Bohm effects imply such a strong departure from the physical intuition coming from classical physics that it is no wonder that they remain a highly controversial issue after more than fifty years, in spite of the fact that they are discussed in most of the text books in quantum mechanics. The magnetic case has been studied extensively. The experimental issues were settled by the remarkable experiments of Tonomura et al. [Phys. Rev. Lett. 48, 1443 (1982); Phys. Rev. Lett. 56, 792 (1986)] with toroidal magnets, that gave a strong evidence of the existence of the effect, and by the recent experiment of Caprez et al. [Phys. Rev. Lett. 99, 210401 (2007)], 10.1103/PhysRevLett.99.210401 that shows that the results of the Tonomura et al. experiments cannot be explained by the action of a force. The theoretical issues were settled by Ballesteros and Weder [Commun. Math. Phys. 285, 345 (2009), 10.1007/s00220-008-0579-1; J. Math. Phys. 50

  6. The electric Aharonov-Bohm effect

    SciTech Connect

    Weder, Ricardo

    2011-05-15

    The seminal paper of Aharonov and Bohm [Phys. Rev. 115, 485 (1959)] is at the origin of a very extensive literature in some of the more fundamental issues in physics. They claimed that electromagnetic fields can act at a distance on charged particles even if they are identically zero in the region of space where the particles propagate, that the fundamental electromagnetic quantities in quantum physics are not only the electromagnetic fields but also the circulations of the electromagnetic potentials; what gives them a real physical significance. They proposed two experiments to verify their theoretical conclusions. The magnetic Aharonov-Bohm effect, where an electron is influenced by a magnetic field that is zero in the region of space accessible to the electron, and the electric Aharonov-Bohm effect where an electron is affected by a time-dependent electric potential that is constant in the region where the electron is propagating, i.e., such that the electric field vanishes along its trajectory. The Aharonov-Bohm effects imply such a strong departure from the physical intuition coming from classical physics that it is no wonder that they remain a highly controversial issue after more than fifty years, in spite of the fact that they are discussed in most of the text books in quantum mechanics. The magnetic case has been studied extensively. The experimental issues were settled by the remarkable experiments of Tonomura et al. [Phys. Rev. Lett. 48, 1443 (1982); Phys. Rev. Lett. 56, 792 (1986)] with toroidal magnets, that gave a strong evidence of the existence of the effect, and by the recent experiment of Caprez et al. [Phys. Rev. Lett. 99, 210401 (2007)] that shows that the results of the Tonomura et al. experiments cannot be explained by the action of a force. The theoretical issues were settled by Ballesteros and Weder [Commun. Math. Phys. 285, 345 (2009); J. Math. Phys. 50, 122108 (2009); Commun. Math. Phys. 303, 175 (2011)] who rigorously proved that quantum

  7. Photonic Aharonov-Bohm effect in photon-phonon interactions.

    PubMed

    Li, Enbang; Eggleton, Benjamin J; Fang, Kejie; Fan, Shanhui

    2014-01-01

    The Aharonov-Bohm effect is one of the most intriguing phenomena in both classical and quantum physics, and associates with a number of important and fundamental issues in quantum mechanics. The Aharonov-Bohm effects of charged particles have been experimentally demonstrated and found applications in various fields. Recently, attention has also focused on the Aharonov-Bohm effect for neutral particles, such as photons. Here we propose to utilize the photon-phonon interactions to demonstrate that photonic Aharonov-Bohm effects do exist for photons. By introducing nonreciprocal phases for photons, we observe experimentally a gauge potential for photons in the visible range based on the photon-phonon interactions in acousto-optic crystals, and demonstrate the photonic Aharonov-Bohm effect. The results presented here point to new possibilities to control and manipulate photons by designing an effective gauge potential. PMID:24476790

  8. Photonic Aharonov-Bohm effect based on dynamic modulation.

    PubMed

    Fang, Kejie; Yu, Zongfu; Fan, Shanhui

    2012-04-13

    We show that when the refractive index of a photonic system is harmonically modulated, the phase of the modulation introduces an effective gauge potential for photons. This effective gauge potential can be used to create a photonic Aharonov-Bohm effect. We show that the photonic Aharonov-Bohm effect provides the optimal mechanism for achieving complete on-chip nonmagnetic optical isolation. PMID:22587255

  9. Aharonov-Bohm effect in a class of noncommutative theories

    NASA Astrophysics Data System (ADS)

    Das, Ashok; Falomir, H.; Nieto, M.; Gamboa, J.; Méndez, F.

    2011-08-01

    The Aharonov-Bohm effect including spin-noncommutative effects is considered. At linear order in θ, the magnetic field is gauge invariant although spatially strongly anisotropic. Despite this anisotropy, the Schrödinger-Pauli equation is separable through successive unitary transformations and the exact solution is found. The scattering amplitude is calculated and compared with the usual case. In the noncommutative Aharonov-Bohm case the differential cross section is independent of θ.

  10. Aharonov-Casher and scalar Aharonov-Bohm topological effects.

    PubMed

    Dulat, Sayipjamal; Ma, Kai

    2012-02-17

    We reexamine the topological and nonlocal natures of the Aharonov-Casher and scalar Aharonov-Bohm phase effects. The underlying U(1) gauge structure is exhibited explicitly. And the conditions for developing topological Aharonov-Casher and scalar Aharonov-Bohm phases are clarified. We analyze the arguments of M. Peshkin and H. J. Lipkin [Phys. Rev. Lett. 74, 2847 (1995)] in detail and show that they are based on the wrong Hamiltonian which yields their conclusion incorrect. PMID:22401183

  11. Noncommutative analogue Aharonov-Bohm effect and superresonance

    NASA Astrophysics Data System (ADS)

    Anacleto, M. A.; Brito, F. A.; Passos, E.

    2013-06-01

    We consider the idea of modeling a rotating acoustic black hole by an idealized draining bathtub vortex which is a planar circulating flow phenomenon with a sink at the origin. We find the acoustic metric for this phenomenon from a noncommutative Abelian Higgs model. As such the acoustic metric not only describes a rotating acoustic black hole but also inherits the noncommutative characteristic of the spacetime. We address the issues of superresonance and analogue Aharonov-Bohm (AB) effect in this background. We mainly show that the scattering of planar waves by a draining bathtub vortex leads to a modified AB effect and due to spacetime noncommutativity, the phase shift persists even in the limit where the parameters associated with the circulation and draining vanish. Finally, we also find that the analogue AB effect and superresonance are competing phenomena at a noncommutative spacetime.

  12. Aharonov-Bohm oscillations in disordered nanorings with quantum dots: Effect of electron-electron interactions

    NASA Astrophysics Data System (ADS)

    Semenov, Andrew G.; Zaikin, Andrei D.

    2010-01-01

    We investigate the effect of electron-electron interactions on Aharonov-Bohm (AB) current oscillations in nanorings formed by a chain of metallic quantum dots. We demonstrate that electron-electron interactions cause electron dephasing thereby suppressing the amplitude of AB oscillations at all temperatures down to T=0. The crossover between thermal and quantum dephasing is found to be controlled by the ring perimeter. Our predictions can be directly tested in future experiments.

  13. Aharonov-Bohm effect induced by circularly polarized light

    NASA Astrophysics Data System (ADS)

    Sigurdsson, H.; Kibis, O. V.; Shelykh, I. A.

    2015-11-01

    We demonstrated theoretically that the strong electron interaction with circularly polarized photons in ring-like nanostructures changes the phase of electron wave. This optically-induced effect is caused by the breaking of time-reversal symmetry and is similar to the Aharonov-Bohm effect. As a consequence of this phenomenon, the conductance of mesoscopic rings irradiated by a circularly polarized electromagnetic wave behaves as an oscillating function of the intensity and frequency of the wave.

  14. Spin- and localization-induced fractional Aharonov-Bohm effect

    NASA Astrophysics Data System (ADS)

    Emperador, A.; Pederiva, F.; Lipparini, E.

    2003-09-01

    We performed a theoretical analysis of the Aharonov-Bohm oscillations of the ground-state energy of quasi-one-dimensional quantum rings in a magnetic field, recently observed in conductance experiments, by means of quantum Monte Carlo calculations. The model rings considered contain N=10 and N=4 electrons, with radii of 20 and 120 nm, respectively. These parameters give a close description of the nanorings analyzed in the experiments. In particular, the two cases well reproduce the high- and low-electron-density regimes. For N=10, we have found fractional Aharonov-Bohm effect with a period Φ0/2 due to the changes in the total spin of the ground state. For N=4, we have found fractional oscillations with a period Φ0/4, which are shown to be a consequence of strong localization.

  15. Aharonov-Bohm effect in cyclotron and synchrotron radiations

    NASA Astrophysics Data System (ADS)

    Bagrov, V. G.; Gitman, D. M.; Levin, A.; Tlyachev, V. B.

    2001-07-01

    We study the impact of Aharonov-Bohm solenoid on the radiation of a charged particle moving in a constant uniform magnetic field. With this aim in view, exact solutions of Klein-Gordon and Dirac equations are found in the magnetic-solenoid field. Using such solutions, we calculate exactly all the characteristics of one-photon spontaneous radiation both for spinless and spinning particle. Considering non-relativistic and relativistic approximations, we analyze cyclotron and synchrotron radiations in detail. Radiation peculiarities caused by the presence of the solenoid may be considered as a manifestation of Aharonov-Bohm effect in the radiation. In particular, it is shown that new spectral lines appear in the radiation spectrum. Due to angular distribution peculiarities of the radiation intensity, these lines can in principle be isolated from basic cyclotron and synchrotron radiation spectra.

  16. Aharonov-Bohm effect of excitons in nanorings

    NASA Astrophysics Data System (ADS)

    Hu, Hui; Zhu, Jia-Lin; Li, Dai-Jun; Xiong, Jia-Jiong

    2001-05-01

    The magnetic field effects on excitons in an InAs nanoring are studied theoretically. By numerically diagonalizing the effective-mass Hamiltonian of the problem that can be separated into terms in center-of-mass and relative coordinates, we calculate the low-lying excitonic energy levels and oscillator strengths as a function of the ring width and the strength of an external magnetic field. It is shown that in the presence of Coulomb correlation, the so-called Aharonov-Bohm effect of excitons exists in a finite (but small) width nanoring. However, when the ring width becomes large, the non-simply-connected geometry of nanorings is destroyed, causing the suppression of the Aharonov-Bohm effect. The analytical results are obtained for a narrow-width nanoring in which the radial motion is the fastest one and adiabatically decoupled from the azimuthal motions. The conditional probability distribution calculated for the low-lying excitonic states allows identification of the presence of the Aharonov-Bohm effect. The linear optical susceptibility is also calculated as a function of the magnetic field, to be compared with the future measurements of optical emission experiments on InAs nanorings.

  17. Dispersionless forces and the Aharonov-Bohm effect

    NASA Astrophysics Data System (ADS)

    Batelaan, H.; Becker, M.

    2015-11-01

    The independence of the Aharonov-Bohm phase shift on particle velocity is one of its defining properties. The classical counterpart to this dispersionless behavior is the absence of forces along the direction of motion of the particle. A reevaluation of the experimental demonstration that forces are absent in the AB physical system is given, including previously unpublished data. It is shown that the debate on the presence or absence of forces is not settled. Experiments that measure the influence of magnetic permeability on forces and search for dispersionless quantum forces are proposed.

  18. Analogue Aharonov-Bohm effect in neo-Newtonian theory

    NASA Astrophysics Data System (ADS)

    Anacleto, M. A.; Salako, I. G.; Brito, F. A.; Passos, E.

    2015-12-01

    We address the issues of the scattering of massless planar scalar waves by an acoustic black hole in neo-Newtonian hydrodynamics. We then compute the differential cross section through the use of the partial wave approach in the neo-Newtonian theory which is a modification of the usual Newtonian theory that correctly incorporates the effects of pressure. We mainly show that the scattering of planar waves leads to a modified analogue Aharonov-Bohm effect due to a nontrivial response of the parameters defining the equation of state.

  19. Spectroscopic detectability of the molecular Aharonov-Bohm effect

    NASA Astrophysics Data System (ADS)

    Englman, R.

    2016-01-01

    It is theoretically shown that the emission spectra from an excited Jahn-Teller state in which the ions undergo a forced periodic trajectory have an M-shaped form, directly due to the sign change by the Berry-phase factor. The presence of a weak spectral sideline is noted and the effects of a nonlinear vibronic coupling are calculated. Experimental verifications of the results, e.g., on R'-centers in LiF, are proposed. The dip in the M-shaped emission line is a novel, and perhaps unique, spectroscopic manifestation of the "molecular Aharonov-Bohm effect."

  20. Spectroscopic detectability of the molecular Aharonov-Bohm effect.

    PubMed

    Englman, R

    2016-01-14

    It is theoretically shown that the emission spectra from an excited Jahn-Teller state in which the ions undergo a forced periodic trajectory have an M-shaped form, directly due to the sign change by the Berry-phase factor. The presence of a weak spectral sideline is noted and the effects of a nonlinear vibronic coupling are calculated. Experimental verifications of the results, e.g., on R'-centers in LiF, are proposed. The dip in the M-shaped emission line is a novel, and perhaps unique, spectroscopic manifestation of the "molecular Aharonov-Bohm effect." PMID:26772550

  1. Non-Abelian Aharonov-Bohm effect with the time-dependent gauge fields

    NASA Astrophysics Data System (ADS)

    Hosseini Mansoori, Seyed Ali; Mirza, Behrouz

    2016-04-01

    We investigate the non-Abelian Aharonov-Bohm (AB) effect for time-dependent gauge fields. We prove that the non-Abelian AB phase shift related to time-dependent gauge fields, in which the electric and magnetic fields are written in the adjoint representation of SU (N) generators, vanishes up to the first order expansion of the phase factor. Therefore, the flux quantization in a superconductor ring does not appear in the time-dependent Abelian or non-Abelian AB effect.

  2. Conservation of momentum and the Aharonov-Bohm Effect

    NASA Astrophysics Data System (ADS)

    Caprez, Adam; Batelaan, Herman

    2008-05-01

    The Aharonov-Bohm Effect serves as an example of a purely quantum mechanical phenomenon in which classical forces on the electron are thought to vanish. The presence of forces is still an ongoing debate [1,2]. Surprisingly, a complete special relativistic treatment of the forces in the electron-solenoid system has never been done [3]. We present our ongoing theoretical work on the issue, and explore a connection between Feynman's well-known example [3] of two moving point charges and the Aharonov-Bohm Effect. The relation between this theoretical work and our earlier experimental results [4] is also discussed. [1] T.H. Boyer, J. Phys. A. 39, 3455 (2006). [2] G.C. Hegerfeldt and J.T. Neumann, [quant-ph] arXiv:0801.0799v1 (2008). [3] Y. Aharonov and D. Rohrlich, Quantum Paradoxes: Quantum Theory for the Perplexed (Wiley-VCH, Weinheim, 2005). [4] The Feynman Lectures on Physics. Vol. II, pp. 26-2-26-5 (1964). [5] A. Caprez, B. Barwick, and H. Batelaan. Phys. Rev. Lett. 99, 210401 (2007).

  3. Revisiting the Marton, Simpson, and Suddeth experimental confirmation of the Aharonov-Bohm effect

    NASA Astrophysics Data System (ADS)

    Macdougall, James; Singleton, Douglas; Vagenas, Elias C.

    2015-09-01

    We perform an "archeological" study of one of the original experiments used as evidence for the static, time-independent Aharonov-Bohm effect. Since the experiment in question [1] involved a time varying magnetic field we show that there are problems with the explanation of this experiment as a confirmation of the static Aharonov-Bohm effect - specifically the previous analysis ignored the electric field which arises in conjunction with a time-varying magnetic flux. We further argue that the results of this experiment do in fact conform exactly to the recent prediction [2,3] of a cancellation between the magnetic and electric phase shifts for the time-dependent Aharonov-Bohm effect. To resolve this issue a new time-dependent Aharonov-Bohm experiment is called for.

  4. Thermoelectric effects in a rectangular Aharonov-Bohm geometry

    NASA Astrophysics Data System (ADS)

    Pye, A. J.; Faux, D. A.; Kearney, M. J.

    2016-04-01

    The thermoelectric transport properties of a rectangular Aharonov-Bohm ring at low temperature are investigated using a theoretical approach based on Green's functions. The oscillations in the transmission coefficient as the field is varied can be used to tune the thermoelectric response of the ring. Large magnitude thermopowers are obtainable which, in conjunction with low conductance, can result in a high thermoelectric figure of merit. The effects of single site impurities and more general Anderson disorder are considered explicitly in the context of evaluating their effect on the Fano-type resonances in the transmission coefficient. Importantly, it is shown that even for moderate levels of disorder, the thermoelectric figure of merit can remain significant, increasing the appeal of such structures from the perspective of specialist thermoelectric applications.

  5. Absence of the Electric Aharonov-Bohm Effect due to Induced Charges

    PubMed Central

    Wang, Rui-Feng

    2015-01-01

    This paper states that the induced charge should not be neglected in the electric Aharonov-Bohm (A-B) effect. If the induced charge is taken into account, the interference pattern of the moving charge will not change with the potential difference between the two metal tubes. It means that the scalar potential itself can not affect the phase of the moving charge, and the true factor affecting the phase of the moving charge is the energy of the system including the moving charge and the induced charge. PMID:26392302

  6. Absence of the Electric Aharonov-Bohm Effect due to Induced Charges

    NASA Astrophysics Data System (ADS)

    Wang, Rui-Feng

    2015-09-01

    This paper states that the induced charge should not be neglected in the electric Aharonov-Bohm (A-B) effect. If the induced charge is taken into account, the interference pattern of the moving charge will not change with the potential difference between the two metal tubes. It means that the scalar potential itself can not affect the phase of the moving charge, and the true factor affecting the phase of the moving charge is the energy of the system including the moving charge and the induced charge.

  7. Absence of the Electric Aharonov-Bohm Effect due to Induced Charges.

    PubMed

    Wang, Rui-Feng

    2015-01-01

    This paper states that the induced charge should not be neglected in the electric Aharonov-Bohm (A-B) effect. If the induced charge is taken into account, the interference pattern of the moving charge will not change with the potential difference between the two metal tubes. It means that the scalar potential itself can not affect the phase of the moving charge, and the true factor affecting the phase of the moving charge is the energy of the system including the moving charge and the induced charge. PMID:26392302

  8. Aharonov-Bohm Effect in Perturbation Theory.

    ERIC Educational Resources Information Center

    Purcell, Kay M.; Henneberger, Walter C.

    1978-01-01

    The Aharonov-Bohn effect is obtained in first-order perturbation theory. It is shown that the effect occurs only when the initial state is a superposition of eigenstates of Lz corresponding to eigenvalues having opposite sign. (Author/GA)

  9. Excitonic Aharonov-Bohm effect: Unstrained versus strained type-I semiconductor nanorings

    NASA Astrophysics Data System (ADS)

    Tadić, M.; Čukarić, N.; Arsoski, V.; Peeters, F. M.

    2011-09-01

    We study how mechanical strain affects the magnetic field dependence of the exciton states in type-I semiconductor nanorings. Strain spatially separates the electron and hole in (In,Ga)As/GaAs nanorings which is beneficial for the occurrence of the excitonic Aharonov-Bohm (AB) effect. In narrow strained (In,Ga)As/GaAs nanorings the AB oscillations in the exciton ground-state energy are due to anticrossings with the first excited state. No such AB oscillations are found in unstrained GaAs/(Al,Ga)As nanorings irrespective of the ring width. Our results are obtained within an exact numerical diagonalization scheme and are shown to be accurately described by a two-level model with off-diagonal coupling t. The later transfer integral expresses the Coulomb coupling between states of electron-hole pairs. We also found that the oscillator strength for exciton recombination in (In,Ga)As/GaAs nanorings exhibits AB oscillations, which are superimposed on a linear increase with magnetic field. Our results agree qualitatively with recent experiments on the excitonic Aharonov-Bohm effect in type-I (In,Ga)As/GaAs nanorings.

  10. Time-dependent Aharonov-Bohm effect on the noncommutative space

    NASA Astrophysics Data System (ADS)

    Ma, Kai; Wang, Jian-Hua; Yang, Huan-Xiong

    2016-08-01

    We study the time-dependent Aharonov-Bohm effect on the noncommutative space. Because there is no net Aharonov-Bohm phase shift in the time-dependent case on the commutative space, therefore, a tiny deviation from zero indicates new physics. Based on the Seiberg-Witten map we obtain the gauge invariant and Lorentz covariant Aharonov-Bohm phase shift in general case on noncommutative space. We find there are two kinds of contribution: momentum-dependent and momentum-independent corrections. For the momentum-dependent correction, there is a cancellation between the magnetic and electric phase shifts, just like the case on the commutative space. However, there is a non-trivial contribution in the momentum-independent correction. This is true for both the time-independent and time-dependent Aharonov-Bohm effects on the noncommutative space. However, for the time-dependent Aharonov-Bohm effect, there is no overwhelming background which exists in the time-independent Aharonov-Bohm effect on both commutative and noncommutative space. Therefore, the time-dependent Aharonov-Bohm can be sensitive to the spatial noncommutativity. The net correction is proportional to the product of the magnetic fluxes through the fundamental area represented by the noncommutative parameter θ, and through the surface enclosed by the trajectory of charged particle. More interestingly, there is an anti-collinear relation between the logarithms of the magnetic field B and the averaged flux Φ / N (N is the number of fringes shifted). This nontrivial relation can also provide a way to test the spatial noncommutativity. For BΦ / N ∼ 1, our estimation on the experimental sensitivity shows that it can reach the 10 GeV scale. This sensitivity can be enhanced by using stronger magnetic field strength, larger magnetic flux, as well as higher experimental precision on the phase shift.

  11. Aharonov-Bohm Constraint for Fusion

    NASA Astrophysics Data System (ADS)

    Yahalom, Asher

    It was shown that an Aharonov-Bohm (AB) effect exists in magnetohydrodynamics (MHD). This effect is best described in terms of the MHD variational variables. If a MHD flow has a non trivial topology some of the functions appearing in the MHD Lagrangian are non-single valued. Some of those functions are analogue to the phases in the AB celebrated effect. While the manifestation of the quantum AB effect is in interference fringe patterns, the manifestation of the MHD Aharonov-Bohm effect is through a new dynamical conservation law. This local conservation law will be shown to constrain the dynamics of MHD flows including fusion scenarios. Bibliography

  12. Feynman's Relativistic Electrodynamics Paradox and the Aharonov-Bohm Effect

    NASA Astrophysics Data System (ADS)

    Caprez, Adam; Batelaan, Herman

    2009-03-01

    An analysis is done of a relativistic paradox posed in the Feynman Lectures of Physics involving two interacting charges. The physical system presented is compared with similar systems that also lead to relativistic paradoxes. The momentum conservation problem for these systems is presented. The relation between the presented analysis and the ongoing debates on momentum conservation in the Aharonov-Bohm problem is discussed.

  13. Photon mass and quantum effects of the Aharonov-Bohm type

    SciTech Connect

    Spavieri, G.; Rodriguez, M.

    2007-05-15

    The magnetic field due to the photon rest mass m{sub ph} modifies the standard results of the Aharonov-Bohm effect for electrons, and of other recent quantum effects. For the effect involving a coherent superposition of beams of particles with opposite electromagnetic properties, by means of a tabletop experiment, the limit m{sub ph}{approx_equal}10{sup -51} g is achievable, improving by 6 orders of magnitude that derived by Boulware and Deser for the Aharonov-Bohm effect.

  14. Internal frame dragging and a global analog of the Aharonov-Bohm effect

    SciTech Connect

    March-Russell, J. ); Preskill, J. ); Wilczek, F. )

    1992-04-27

    It is shown that the breakdown of a {ital global} symmetry group to a discrete subgroup can lead to analogs of the Aharonov-Bohm effect. At sufficiently low momentum transfer, the cross section for scattering of a particle with nontrivial Z{sub 2} charge off a global vortex is almost equal to (but definitely different from) maximal Aharonov-Bohm scattering; the effect goes away at large momentum transfer. The scattering of a spin-1/2 particle off a magnetic vortex provides an amusing experimentally realizable example.

  15. Gravitational Aharonov-Bohm effect due to noncommutative BTZ black hole

    NASA Astrophysics Data System (ADS)

    Anacleto, M. A.; Brito, F. A.; Passos, E.

    2015-04-01

    In this paper we consider the scattering of massless planar scalar waves by a noncommutative BTZ black hole. We compute the differential cross section via the partial wave approach, and we mainly show that the scattering of planar waves leads to a modified Aharonov-Bohm effect due to spacetime noncommutativity.

  16. Nucleon statistics in holographic QCD: Aharonov-Bohm effect in a matrix model

    SciTech Connect

    Hashimoto, Koji; Iizuka, Norihiro

    2010-11-15

    We show that the Aharonov-Bohm effect in the nuclear matrix model [K. Hashimoto, N. Iizuka, and P. Yi, J. High Energy Phys. 10 (2010), 3.] derives the statistical nature of nucleons in holographic QCD. For N{sub c}=odd (even), the nucleon is shown to be a fermion (boson).

  17. Nucleon statistics in holographic QCD: Aharonov-Bohm effect in a matrix model

    NASA Astrophysics Data System (ADS)

    Hashimoto, Koji; Iizuka, Norihiro

    2010-11-01

    We show that the Aharonov-Bohm effect in the nuclear matrix model [K. Hashimoto, N. Iizuka, and P. Yi, J. High Energy Phys.JHEPFG1029-8479 10 (2010), 3.10.1007/JHEP10(2010)003] derives the statistical nature of nucleons in holographic QCD. For Nc=odd (even), the nucleon is shown to be a fermion (boson).

  18. Stokes' theorem, gauge symmetry and the time-dependent Aharonov-Bohm effect

    SciTech Connect

    Macdougall, James Singleton, Douglas

    2014-04-15

    Stokes' theorem is investigated in the context of the time-dependent Aharonov-Bohm effect—the two-slit quantum interference experiment with a time varying solenoid between the slits. The time varying solenoid produces an electric field which leads to an additional phase shift which is found to exactly cancel the time-dependent part of the usual magnetic Aharonov-Bohm phase shift. This electric field arises from a combination of a non-single valued scalar potential and/or a 3-vector potential. The gauge transformation which leads to the scalar and 3-vector potentials for the electric field is non-single valued. This feature is connected with the non-simply connected topology of the Aharonov-Bohm set-up. The non-single valued nature of the gauge transformation function has interesting consequences for the 4-dimensional Stokes' theorem for the time-dependent Aharonov-Bohm effect. An experimental test of these conclusions is proposed.

  19. Aharonov-Bohm Effect in the Photodetachment Microscopy of Hydrogen Negative Ions in an Electric Field

    NASA Astrophysics Data System (ADS)

    Wang, Dehua

    2014-09-01

    The Aharonov-Bohm (AB) effect in the photodetachment microscopy of the H- ions in an electric field has been studied on the basis of the semiclassical theory. After the H- ion is irradiated by a laser light, they provide a coherent electron source. When the detached electron is accelerated by a uniform electric field, two trajectories of a detached electron which run from the source to the same point on the detector, will interfere with each other and lead to an interference pattern in the photodetachment microscopy. After the solenoid is electrified beside the H- ion, even though no Lorentz force acts on the electron outside the solenoid, the photodetachment microscopy interference pattern on the detector is changed with the variation in the magnetic flux enclosed by the solenoid. This is caused by the AB effect. Under certain conditions, the interference pattern reaches the macroscopic dimensions and could be observed in a direct AB effect experiment. Our study can provide some predictions for the future experimental study of the AB effect in the photodetachment microscopy of negative ions.

  20. Spin accumulation assisted by the Aharonov-Bohm-Fano effect of quantum dot structures.

    PubMed

    Gong, Wei-Jiang; Han, Yu; Wei, Guo-Zhu; Du, An

    2012-01-01

    : We investigate the spin accumulations of Aharonov-Bohm interferometers with embedded quantum dots by considering spin bias in the leads. It is found that regardless of the interferometer configurations, the spin accumulations are closely determined by their quantum interference features. This is mainly manifested in the dependence of spin accumulations on the threaded magnetic flux and the nonresonant transmission process. Namely, the Aharonov-Bohm-Fano effect is a necessary condition to achieve the spin accumulation in the quantum dot of the resonant channel. Further analysis showed that in the double-dot interferometer, the spin accumulation can be detailedly manipulated. The spin accumulation properties of such structures offer a new scheme of spin manipulation. When the intradot Coulomb interactions are taken into account, we find that the electron interactions are advantageous to the spin accumulation in the resonant channel. PMID:22985404

  1. Reply to "Comment on `Role of potentials in the Aharonov-Bohm effect' "

    NASA Astrophysics Data System (ADS)

    Vaidman, Lev

    2015-08-01

    The preceding Comment challenged my claim that potentials might be just auxiliary mathematical tools and that they are not necessary for explaining physical phenomena. The Comment did not confront my explanation without the potentials of the Aharonov-Bohm effects that appeared in the original article, but stated that I cannot apply this explanation for seven other examples. In my reply, using my method, I provide explanations of one of the examples, show that two other examples are not relevant, and agree that the remaining examples require further analysis. However, I argue that none of the examples provides robust counterexamples to my claim, similar to the original Aharonov-Bohm setups which were explained in my article, so the Comment does not refute my claim.

  2. Spin accumulation assisted by the Aharonov-Bohm-Fano effect of quantum dot structures

    PubMed Central

    2012-01-01

    We investigate the spin accumulations of Aharonov-Bohm interferometers with embedded quantum dots by considering spin bias in the leads. It is found that regardless of the interferometer configurations, the spin accumulations are closely determined by their quantum interference features. This is mainly manifested in the dependence of spin accumulations on the threaded magnetic flux and the nonresonant transmission process. Namely, the Aharonov-Bohm-Fano effect is a necessary condition to achieve the spin accumulation in the quantum dot of the resonant channel. Further analysis showed that in the double-dot interferometer, the spin accumulation can be detailedly manipulated. The spin accumulation properties of such structures offer a new scheme of spin manipulation. When the intradot Coulomb interactions are taken into account, we find that the electron interactions are advantageous to the spin accumulation in the resonant channel. PMID:22985404

  3. Time-dependent Pauli equation in the presence of the Aharonov-Bohm effect

    NASA Astrophysics Data System (ADS)

    Bouguerra, Y.; Bounames, A.; Maamache, M.; Saadi, Y.

    2008-04-01

    We use the Lewis-Riesenfeld theory to determine the exact form of the wavefunctions of a two-dimensional Pauli equation of a charged spin 1/2 particle with time-dependent mass and frequency in the presence of the Aharonov-Bohm effect and a two-dimensional time-dependent harmonic oscillator. We find that the irregular solution at the origin as well as the regular one contributes to the phase of the wavefunction.

  4. Time-dependent Pauli equation in the presence of the Aharonov-Bohm effect

    SciTech Connect

    Bouguerra, Y.; Bounames, A.; Maamache, M.; Saadi, Y.

    2008-04-15

    We use the Lewis-Riesenfeld theory to determine the exact form of the wavefunctions of a two-dimensional Pauli equation of a charged spin 1/2 particle with time-dependent mass and frequency in the presence of the Aharonov-Bohm effect and a two-dimensional time-dependent harmonic oscillator. We find that the irregular solution at the origin as well as the regular one contributes to the phase of the wavefunction.

  5. How the Test of Aharonov-Bohm Effect Was Initiated at Hitachi Laboratory

    NASA Astrophysics Data System (ADS)

    Osakabe, Nobuyuki

    2014-01-01

    I joined the Tonomura's team in 1980. Since then, I have seen his enthusiasm and creativity in science as a member of his team and later as director of the laboratory. I will discuss in this article how the industrially driven technologies met science at Hitachi Central Research Laboratory in the case of verification of the Aharonov-Bohm effect and other scientific achievements by Akira Tonomura.

  6. The semi-classical limit of the Aharonov-Bohm effect: The actualized approach

    NASA Astrophysics Data System (ADS)

    Kholmetskii, A. L.; Yarman, T.

    2013-03-01

    We suggest an approach, which formally allows us to describe the Aharonov-Bohm (AB) effect in the semi-classical language. In the framework of this approach, we keep the classical concepts of electromagnetic field and force. At the same time, instead of point-like classical charges, we introduce a finite-size elementary charge distribution, modelling the wave-like packet, associated with the motion of a given electron. In this case we derive the force on the wave-like packet on behalf of the solenoid via the minimization of action defined through the Lagrangian density (instead of the Lagrangian used in common classical electrodynamics of point-like charges). We show that this force due to the solenoid, being dependent on the vector potential, yields the common expression for the magnetic AB phase, when the original wave packet is splitted into a superposition of two packets encirling the solenoid. We also analyze in the classical language the implementation of total momentum conservation law for the isolated system "moving electrons plus elongated solenoid" and determine the properties of finite-size charge distribution, when this law is fulfilled. The results obtained are discussed.

  7. The Aharonov-Bohm effect in Möbius rings

    NASA Astrophysics Data System (ADS)

    Li, Zehao; Ram-Mohan, L.; CenterComputational NanoScience Team

    2013-03-01

    Electron transmission through finite-width 2D ring structures is calculated for cylindrical, flat (Aharonov-Bohm), and Möbius rings. In the presence of an external magnetic field, curves of constructive transmission display a pattern similar to that for a 1D ring. The periodicity in the magnetic flux, in units of h / e , is weakly broken on 2D rings of finite width, so that a description with a 1D-path is very acceptable. The unusual states with half-integer values of observed on Möbius rings, display a different characteristic in transmission. Such resonant states are in constructive interference for transmission at magnetic fields where the contribution from ordinary states with integer is in destructive interference, and vice versa. This leads to an alternating dominance of the set of half-integer states and the set of integer states in transport with increasing magnetic fields. We anticipate that Möbius rings would be synthesized with graphene ribbons in the near future. Z.L. acknowledges support from a Presidents Undergraduate Fellowship and a Summer Undergraduate Research Fellowship at WPI.

  8. A solenoidal synthetic field and the non-Abelian Aharonov-Bohm effects in neutral atoms

    NASA Astrophysics Data System (ADS)

    Huo, Ming-Xia; Nie, Wei; Hutchinson, David A. W.; Kwek, Leong Chuan

    2014-08-01

    Cold neutral atoms provide a versatile and controllable platform for emulating various quantum systems. Despite efforts to develop artificial gauge fields in these systems, realizing a unique ideal-solenoid-shaped magnetic field within the quantum domain in any real-world physical system remains elusive. Here we propose a scheme to generate a ``hairline'' solenoid with an extremely small size around 1 micrometer which is smaller than the typical coherence length in cold atoms. Correspondingly, interference effects will play a role in transport. Despite the small size, the magnetic flux imposed on the atoms is very large thanks to the very strong field generated inside the solenoid. By arranging different sets of Laguerre-Gauss (LG) lasers, the generation of Abelian and non-Abelian SU(2) lattice gauge fields is proposed for neutral atoms in ring- and square-shaped optical lattices. As an application, interference patterns of the magnetic type-I Aharonov-Bohm (AB) effect are obtained by evolving atoms along a circle over several tens of lattice cells. During the evolution, the quantum coherence is maintained and the atoms are exposed to a large magnetic flux. The scheme requires only standard optical access, and is robust to weak particle interactions.

  9. A solenoidal synthetic field and the non-Abelian Aharonov-Bohm effects in neutral atoms

    PubMed Central

    Huo, Ming-Xia; Nie, Wei; Hutchinson, David A. W.; Kwek, Leong Chuan

    2014-01-01

    Cold neutral atoms provide a versatile and controllable platform for emulating various quantum systems. Despite efforts to develop artificial gauge fields in these systems, realizing a unique ideal-solenoid-shaped magnetic field within the quantum domain in any real-world physical system remains elusive. Here we propose a scheme to generate a “hairline” solenoid with an extremely small size around 1 micrometer which is smaller than the typical coherence length in cold atoms. Correspondingly, interference effects will play a role in transport. Despite the small size, the magnetic flux imposed on the atoms is very large thanks to the very strong field generated inside the solenoid. By arranging different sets of Laguerre-Gauss (LG) lasers, the generation of Abelian and non-Abelian SU(2) lattice gauge fields is proposed for neutral atoms in ring- and square-shaped optical lattices. As an application, interference patterns of the magnetic type-I Aharonov-Bohm (AB) effect are obtained by evolving atoms along a circle over several tens of lattice cells. During the evolution, the quantum coherence is maintained and the atoms are exposed to a large magnetic flux. The scheme requires only standard optical access, and is robust to weak particle interactions. PMID:25103877

  10. A solenoidal synthetic field and the non-Abelian Aharonov-Bohm effects in neutral atoms.

    PubMed

    Huo, Ming-Xia; Nie, Wei; Hutchinson, David A W; Kwek, Leong Chuan

    2014-01-01

    Cold neutral atoms provide a versatile and controllable platform for emulating various quantum systems. Despite efforts to develop artificial gauge fields in these systems, realizing a unique ideal-solenoid-shaped magnetic field within the quantum domain in any real-world physical system remains elusive. Here we propose a scheme to generate a "hairline" solenoid with an extremely small size around 1 micrometer which is smaller than the typical coherence length in cold atoms. Correspondingly, interference effects will play a role in transport. Despite the small size, the magnetic flux imposed on the atoms is very large thanks to the very strong field generated inside the solenoid. By arranging different sets of Laguerre-Gauss (LG) lasers, the generation of Abelian and non-Abelian SU(2) lattice gauge fields is proposed for neutral atoms in ring- and square-shaped optical lattices. As an application, interference patterns of the magnetic type-I Aharonov-Bohm (AB) effect are obtained by evolving atoms along a circle over several tens of lattice cells. During the evolution, the quantum coherence is maintained and the atoms are exposed to a large magnetic flux. The scheme requires only standard optical access, and is robust to weak particle interactions. PMID:25103877

  11. Optical exciton Aharonov-Bohm effect, persistent current, and magnetization in semiconductor nanorings of type I and II

    NASA Astrophysics Data System (ADS)

    Grochol, M.; Grosse, F.; Zimmermann, R.

    2006-09-01

    The optical exciton Aharonov-Bohm effect—i.e., an oscillatory component in the energy of optically active (bright) states—is investigated in nanorings. It is shown that a small effective electron mass, strong confinement of the electron, and high barrier for the hole, achieved, e.g., by an InAs nanoring embedded in an AlGaSb quantum well, are favorable for observing the optical exciton Aharonov-Bohm effect. The second derivative of the exciton energy with respect to the magnetic field is utilized to extract Aharonov-Bohm oscillations even for the lowest bright state unambiguously. A connection between the theories for infinitesimal narrow and finite width rings is established. Furthermore, the magnetization is compared to the persistent current, which oscillates periodically with the magnetic field and confirms thus the nontrivial (connected) topology of the wave function in the nanoring.

  12. Anomalous aharonov-bohm gap oscillations in carbon nanotubes.

    PubMed

    Sangalli, Davide; Marini, Andrea

    2011-10-12

    The gap oscillations caused by a magnetic flux penetrating a carbon nanotube represent one of the most spectacular observations of the Aharonov-Bohm effect at the nanoscale. Our understanding of this effect is, however, based on the assumption that the electrons are strictly confined on the tube surface, on trajectories that are not modified by curvature effects. Using an ab initio approach based on density functional theory, we show that this assumption fails at the nanoscale inducing important corrections to the physics of the Aharonov-Bohm effect. Curvature effects and electronic density that is spilled out of the nanotube surface are shown to break the periodicity of the gap oscillations. We predict the key phenomenological features of this anomalous Aharonov-Bohm effect in semiconductive and metallic tubes and the existence of a large metallic phase in the low flux regime of multiwalled nanotubes, also suggesting possible experiments to validate our results. PMID:21805987

  13. Achieving nonreciprocal unidirectional single-photon quantum transport using the photonic Aharonov-Bohm effect.

    PubMed

    Yuan, Luqi; Xu, Shanshan; Fan, Shanhui

    2015-11-15

    We show that nonreciprocal unidirectional single-photon quantum transport can be achieved with the photonic Aharonov-Bohm effect. The system consists of a 1D waveguide coupling to two three-level atoms of the V-type. The two atoms, in addition, are each driven by an external coherent field. We show that the phase of the external coherent field provides a gauge potential for the photon states. With a proper choice of the phase difference between the two coherent fields, the transport of a single photon can exhibit unity contrast in its transmissions for the two propagation directions. PMID:26565819

  14. Anyonic Strings and Membranes in Anti-de Sitter Space and Dual Aharonov-Bohm Effects

    SciTech Connect

    Hartnoll, Sean A.

    2007-03-16

    It is observed that strings in AdS{sub 5}xS{sup 5} and membranes in AdS{sub 7}xS{sup 4} exhibit long range phase interactions. Two well separated membranes dragged around one another in anti-de Sitter space (AdS) acquire phases of 2{pi}/N. The same phases are acquired by a well separated F and D string dragged around one another. The phases are shown to correspond to both the standard and a novel type of Aharonov-Bohm effect in the dual field theory.

  15. Lorentz violation correction to the Aharonov-Bohm scattering

    NASA Astrophysics Data System (ADS)

    Anacleto, M. A.

    2015-10-01

    In this paper, using a (2 +1 )-dimensional field theory approach, we study the Aharonov-Bohm (AB) scattering with Lorentz symmetry breaking. We obtain the modified scattering amplitude to the AB effect due to the small Lorentz violation correction in the breaking parameter and prove that up to one loop the model is free from ultraviolet divergences.

  16. How quantum impenetrability affects Aharonov-Bohm scattering?

    NASA Astrophysics Data System (ADS)

    Afanasev, G. N.; Shilov, V. M.

    It is shown that different forms of quantum impenetrability lead to different physical consequences. This should be kept in mind in analyzing experimental data. The relativistic impenetrability conditions are considered and the corresponding relativistic Aharonov-Bohm cross-sections are obtained. The possibility of the AB effect occurrence in simply-connected space regions is discussed.

  17. Aharonov-bohm paradox.

    NASA Technical Reports Server (NTRS)

    Trammel, G. T.

    1964-01-01

    Aharonov-bohm paradox involving charge particle interaction with stationary current distribution showing that vector potential term in canonical momenta expression represents electromagnetic field momentum

  18. Aharonov-Bohm radiation

    SciTech Connect

    Jones-Smith, Katherine; Mathur, Harsh; Vachaspati, Tanmay

    2010-02-15

    A solenoid oscillating in vacuum will pair produce charged particles due to the Aharonov-Bohm (AB) interaction. We calculate the radiation pattern and power emitted for charged scalar particles. We extend the solenoid analysis to cosmic strings and find enhanced radiation from cusps and kinks on loops. We argue by analogy with the electromagnetic AB interaction that cosmic strings should emit photons due to the gravitational AB interaction of fields in the conical spacetime of a cosmic string. We calculate the emission from a kink and find that it is of similar order as emission from a cusp, but kinks are vastly more numerous than cusps and may provide a more interesting observational signature.

  19. Thermoelectric effect in an Aharonov-Bohm ring with an embedded quantum dot.

    PubMed

    Zheng, Jun; Chi, Feng; Lu, Xiao-Dong; Zhang, Kai-Cheng

    2012-01-01

    Thermoelectric effect is studied in an Aharonov-Bohm interferometer with an embedded quantum dot (QD) in the Coulomb blockade regime. The electrical conductance, electron thermal conductance, thermopower, and thermoelectric figure-of-merit are calculated by using the Keldysh Green's function method. It is found that the figure-of-merit ZT of the QD ring may be quite high due to the Fano effect originated from the quantum interference effect. Moreover, the thermoelectric efficiency is sensitive to the magnitude of the dot-lead and inter-lead coupling strengthes. The effect of intradot Coulomb repulsion on ZT is significant in the weak-coupling regime, and then large ZT values can be obtained at rather high temperature. PMID:22369454

  20. Aharonov-Bohm effect in the tunnelling of a quantum rotor in a linear Paul trap.

    PubMed

    Noguchi, Atsushi; Shikano, Yutaka; Toyoda, Kenji; Urabe, Shinji

    2014-01-01

    Quantum tunnelling is a common fundamental quantum mechanical phenomenon that originates from the wave-like characteristics of quantum particles. Although the quantum tunnelling effect was first observed 85 years ago, some questions regarding the dynamics of quantum tunnelling remain unresolved. Here we realize a quantum tunnelling system using two-dimensional ionic structures in a linear Paul trap. We demonstrate that the charged particles in this quantum tunnelling system are coupled to the vector potential of a magnetic field throughout the entire process, even during quantum tunnelling, as indicated by the manifestation of the Aharonov-Bohm effect in this system. The tunnelling rate of the structures periodically depends on the strength of the magnetic field, whose period is the same as the magnetic flux quantum φ0 through the rotor [(0.99 ± 0.07) × φ0]. PMID:24820051

  1. Enhancement of the Aharonov-Bohm effect of neutral excitons in semiconductor nanorings with an electric field

    NASA Astrophysics Data System (ADS)

    Maslov, A. V.; Citrin, D. S.

    2003-03-01

    This work demonstrates that the Aharonov-Bohm effect for excitons, practically indistinguishable from the numerical noise without an applied electric field, becomes clearly evident in the optical absorption once the electric field is applied in the plane containing the nanoring. The enhancement arises as a result of the field-induced delocalization of the relative electron-hole motion around the entire ring. The excitonic effects are essential to describe even qualitatively the absorption spectra.

  2. Realization of adiabatic Aharonov-Bohm scattering with neutrons

    NASA Astrophysics Data System (ADS)

    Sjöqvist, Erik; Almquist, Martin; Mattsson, Ken; Gürkan, Zeynep Nilhan; Hessmo, Björn

    2015-11-01

    The adiabatic Aharonov-Bohm (AB) effect is a manifestation of the Berry phase acquired when some slow variables take a planar spin around a loop. While the effect has been observed in molecular spectroscopy, direct measurement of the topological phase shift in a scattering experiment has been elusive in the past. Here, we demonstrate an adiabatic AB effect by explicit simulation of the dynamics of unpolarized very slow neutrons that scatter on a long straight current-carrying wire.

  3. Valley Zeeman energy in monolayer MoS2 quantum rings: Aharonov-Bohm effect

    NASA Astrophysics Data System (ADS)

    Oliveira, D.; Fu, Jiyong; Villegas-Lelovsky, L.; Dias, A. C.; Qu, Fanyao

    2016-05-01

    We investigate the valley Zeeman energy (VZE) in monolayer MoS2 quantum rings, subjected to a magnetic flux Φ only passing through a hole region enclosed by the inner circle of the ring. To gain insight on our numerical outcomes for finite two-dimensional rings, an analytic solution in the one-dimensional limit (zero ring width) is also presented. Although no magnetic field is applied inside the ring region, we observe finite VZEs. Interestingly, in contrast to the usual linear scenario, the VZE of the rings exhibits an oscillatory dependence on Φ with possible vanishing valley Zeeman effect even in a nonzero magnetic flux due to Aharonov-Bohm type effect. On the other hand, within one period of oscillations the VZE increases linearly with Φ . Furthermore, for a given magnetic flux, the valley Zeeman effect is more pronounced in a ring with a stronger quantum confinement. Thus the VZE can be tuned by either magnetic flux or ring confinement or both of them. This opens a new route for controlling the valley Zeeman effect using a nonmagnetic means.

  4. The two-level model of the excitonic Aharonov-Bohm effect in strained self-assembled semiconductor nanorings

    NASA Astrophysics Data System (ADS)

    Tadić, M.; Arsoski, V.; Čukarić, N.; Peeters, F. M.

    2013-12-01

    The excitonic Aharonov-Bohm oscillations in type-I nanorings are found to be caused by anticrossings between exciton states. These anticrossings are analyzed by a tight-binding-like model of exciton states. The criteria for the existence of the excitonic Aharonov-Bohm oscillations are formulated. For nanorings of realistic width and height, the range of values of the inner radius where the excitonic Aharonov-Bohm oscillations exist is found.

  5. Aharonov-Bohm phase for an electromagnetic wave background

    NASA Astrophysics Data System (ADS)

    Bright, Max; Singleton, Douglas; Yoshida, Atsushi

    2015-09-01

    The canonical Aharonov-Bohm effect is usually studied with time-independent potentials. In this work, we investigate the Aharonov-Bohm phase acquired by a charged particle moving in time-dependent potentials. In particular, we focus on the case of a charged particle moving in the time-varying field of a plane electromagnetic wave. We work out the Aharonov-Bohm phase using both the potential (i.e. oint A_μ dx ^μ ) and the field (i.e. 1/2int F_{μ ν } dσ ^{μ ν }) forms of the Aharonov-Bohm phase. We give conditions in terms of the parameters of the system (frequency of the electromagnetic wave, the size of the space-time loop, amplitude of the electromagnetic wave) under which the time-varying Aharonov-Bohm effect could be observed.

  6. Aharonov-Bohm detection of two-dimensional magnetostatic cloaks

    NASA Astrophysics Data System (ADS)

    Valagiannopoulos, Constantinos A.; Askarpour, Amir Nader; Alù, Andrea

    2015-12-01

    Two-dimensional magnetostatic cloaks, even when perfectly designed to mitigate the magnetic field disturbance of a scatterer, may be still detectable with Aharonov-Bohm (AB) measurements, and therefore may affect quantum interactions and experiments with elongated objects. We explore a multilayered cylindrical cloak whose permeability profile is tailored to nullify the magnetic-flux perturbation of the system, neutralizing its effect on AB measurements, and simultaneously optimally suppress the overall scattering. In this way, our improved magnetostatic cloak combines substantial mitigation of the magnetostatic scattering response with zero detectability by AB experiments.

  7. Effective beam separation schemes for the measurement of the electric Aharonov-Bohm effect in an ion interferometer.

    PubMed

    Schütz, G; Rembold, A; Pooch, A; Prochel, H; Stibor, A

    2015-11-01

    We propose an experiment for the first proof of the type I electric Aharonov-Bohm effect in an ion interferometer for hydrogen. The performances of three different beam separation schemes are simulated and compared. The coherent ion beam is generated by a single atom tip (SAT) source and separated by either two biprisms with a quadrupole lens, two biprisms with an einzel-lens or three biprisms. The beam path separation is necessary to introduce two metal tubes that can be pulsed with different electric potentials. The high time resolution of a delay line detector allows to work with a continuous ion beam and circumvents the pulsed beam operation as originally suggested by Aharonov and Bohm. We demonstrate that the higher mass and therefore lower velocity of ions compared to electrons combined with the high expected SAT ion emission puts the direct proof of this quantum effect for the first time into reach of current technical possibilities. Thereby a high detection rate of coherent ions is crucial to avoid long integration times that allow the influence of dephasing noise from the environment. We can determine the period of the expected matter wave interference pattern and the signal on the detector by determining the superposition angle of the coherent partial beams. Our simulations were tested with an electron interferometer setup and agree with the experimental results. We determine the separation scheme with three biprisms to be most efficient and predict a total signal acquisition time of only 80s to measure a phase shift from 0 to 2π due to the electric Aharonov-Bohm effect. PMID:26188995

  8. Fano effect in the Andreev reflection of the Aharonov-Bohm-Fano ring with Majorana bound states

    NASA Astrophysics Data System (ADS)

    Jiang, Cui; Zheng, Yi-Song

    2015-06-01

    The Andreev reflection in an Aharonov-Bohm-Fano ring induced by Majorana bound states (MBSs) is theoretically investigated. We find that compared with the Fano effect in the normal electron tunneling process, the Fano effect here is more determined by the structural parameters, i.e., the quantum dot level, the dot-MBS coupling, and the dot-MBS and MBS-lead couplings. By transforming the ring into its Nambu representation, we present a comprehensive analysis about the quantum interference in the Andreev reflection, and then explain the reason for the occurrence of the Fano effect. These results will be helpful for understanding the quantum interference in the MBS-assisted Andreev reflection.

  9. Spin-dependent Seebeck effect in Aharonov-Bohm rings with Rashba and Dresselhaus spin-orbit interactions

    NASA Astrophysics Data System (ADS)

    Liu, Bin; Li, Yunyun; Zhou, Jun; Nakayama, Tsuneyoshi; Li, Baowen

    2016-06-01

    We theoretically investigate the spin-dependent Seebeck effect in an Aharonov-Bohm mesoscopic ring in the presence of both Rashba and Dresselhaus spin-orbit interactions under magnetic flux perpendicular to the ring. We apply the Green's function method to calculate the spin Seebeck coefficient employing the tight-binding Hamiltonian. It is found that the spin Seebeck coefficient is proportional to the slope of the energy-dependent transmission coefficients. We study the strong dependence of spin Seebeck coefficient on the Fermi energy, magnetic flux, strength of spin-orbit coupling, and temperature. Maximum spin Seebeck coefficients can be obtained when the strengths of Rashba and Dresselhaus spin-orbit couplings are slightly different. The spin Seebeck coefficient can be reduced by increasing temperature and disorder.

  10. Characterisation of ferromagnetic rings for Zernike phase plates using the Aharonov-Bohm effect.

    PubMed

    Edgcombe, C J; Ionescu, A; Loudon, J C; Blackburn, A M; Kurebayashi, H; Barnes, C H W

    2012-09-01

    Holographic measurements on magnetised thin-film cobalt rings have demonstrated both onion and vortex states of magnetisation. For a ring in the vortex state, the difference between phases of electron paths that pass through the ring and those that travel outside it was found to agree very well with Aharonov-Bohm theory within measurement error. Thus the magnetic flux in thin-film rings of ferromagnetic material can provide the phase shift required for phase plates in transmission electron microscopy. When a ring of this type is used as a phase plate, scattered electrons will be intercepted over a radial range similar to the ring width. A cobalt ring of thickness 20 nm can produce a phase difference of π/2 from a width of just under 30 nm, suggesting that the range of radial interception for this type of phase plate can be correspondingly small. PMID:22842114

  11. Polarized excitons in nanorings and the optical Aharonov-Bohm effect

    NASA Astrophysics Data System (ADS)

    Govorov, A. O.; Ulloa, S. E.; Karrai, K.; Warburton, R. J.

    2002-08-01

    The quantum nature of matter lies in the wave function phases that accumulate while particles move along their trajectories. A prominent example is the Aharonov-Bohm phase, which has been studied in connection with the conductance of nanostructures. However, optical response in solids is determined by neutral excitations, for which no sensitivity to magnetic flux would be expected. We propose a mechanism for the topological phase of a neutral particle, a polarized exciton confined to a semiconductor quantum ring. We predict that this magnetic-field induced phase may strongly affect excitons in a system with cylindrical symmetry, resulting in switching between ``bright'' exciton ground states and novel ``dark'' states with nearly infinite lifetimes. Since excitons determine the optical response of semiconductors, the predicted phase can be used to tailor photon emission from quantum nanostructures.

  12. Measurement of the second-order Zeeman effect on the sodium clock transition in the weak-magnetic-field region using the scalar Aharonov-Bohm phase

    SciTech Connect

    Numazaki, Kazuya; Imai, Hiromitsu; Morinaga, Atsuo

    2010-03-15

    The second-order Zeeman effect of the sodium clock transition in a weak magnetic field of less than 50 {mu}T was measured as the scalar Aharonov-Bohm phase by two-photon stimulated Raman atom interferometry. The ac Stark effect of the Raman pulse was canceled out by adopting an appropriate intensity ratio of two photons in the Raman pulse. The Ramsey fringes for the pulse separation of 7 ms were obtained with a phase uncertainty of {pi}/200 rad. The nondispersive feature of the scalar Aharonov-Bohm phase was clearly demonstrated through 18 fringes with constant amplitude. The Breit-Rabi formula of the sodium clock transition was verified to be {Delta}{nu}=(0.222{+-}0.003)x10{sup 12}xB{sup 1.998{+-}0.004} in a magnetic field of less than 50 {mu}T.

  13. Spin filter effects in an Aharonov-Bohm ring with double quantum dots under general Rashba spin-orbit interactions

    NASA Astrophysics Data System (ADS)

    Kondo, Kenji

    2016-01-01

    Many researchers have reported on spin filters using linear Rashba spin-orbit interactions (SOI). However, spin filters using square and cubic Rashba SOIs have not yet been reported. We consider that this is because the Aharonov-Casher (AC) phases acquired under square and cubic Rashba SOIs are ambiguous. In this study, we try to derive the AC phases acquired under square and cubic Rashba SOIs from the viewpoint of non-Abelian SU(2) gauge theory. These AC phases can be derived successfully from the non-Abelian SU(2) gauge theory without the completing square methods. Using the results, we investigate the spin filtering in a double quantum dot (QD) Aharonov-Bohm (AB) ring under linear, square, and cubic Rashba SOIs. This AB ring consists of elongated QDs and quasi-one-dimensional quantum nanowires under an external magnetic field. The spin transport is investigated from the left nanowire to the right nanowire in the above structure within the tight-binding approximation. In particular, we focus on the difference of spin filtering among linear, square, and cubic Rashba SOIs. The calculation is performed for the spin polarization by changing the penetrating magnetic flux for the AB ring subject to linear, square, and cubic Rashba SOIs. It is found that perfect spin filtering is achieved for all of the Rashba SOIs. This result indicates that this AB ring under general Rashba SOIs can be a promising device for spin current generation. Moreover, the AB rings under general Rashba SOIs behave in totally different ways in response to penetrating magnetic flux, which is attributed to linear, square, and cubic behaviors in the in-plane momentum. This result enables us to make a clear distinction between linear, square, and cubic Rashba SOIs according to the peak position of the perfect spin filtering.

  14. GENERAL: Influence of Auxiliary Equation on Wave Functions for Time-Dependent Pauli Equation in Presence of Aharonov-Bohm Effect

    NASA Astrophysics Data System (ADS)

    Maamache, M.; Lahoulou, C.; Saadi, Y.

    2009-05-01

    Invariant operator method for discrete or continuous spectrum eigenvalue and unitary transformation approach are employed to study the two-dimensional time-dependent Pauli equation in presence of the Aharonov-Bohm effect (AB) and external scalar potential. For the spin particles the problem with the magnetic field is that it introduces a singularity into wave equation at the origin. A physical motivation is to replace the zero radius flux tube by one of radius R, with the additional condition that the magnetic field be confined to the surface of the tube, and then taking the limit R → 0 at the end of the computations. We point that the invariant operator must contain the step function θ(r - R). Consequently, the problem becomes more complicated. In order to avoid this difficulty, we replace the radius R by ρ(t)R, where ρ(t) is a positive time-dependent function. Then at the end of calculations we take the limit R → 0. The qualitative properties for the invariant operator spectrum are described separately for the different values of the parameter C appearing in the nonlinear auxiliary equation satisfied by ρ(t), i.e., C > 0, C = 0, and C < 0. Following the C's values the spectrum of quantum states is discrete (C > 0) or continuous (C <= 0).

  15. Spin-selective Aharonov-Bohm oscillations in a lateral triple quantum dot.

    PubMed

    Delgado, F; Shim, Y-P; Korkusinski, M; Gaudreau, L; Studenikin, S A; Sachrajda, A S; Hawrylak, P

    2008-11-28

    We present a theory of spin-selective Aharonov-Bohm oscillations in a lateral triple quantum dot. We show that to understand the Aharonov-Bohm (AB) effect in an interacting electron system within a triple quantum dot molecule (TQD) where the dots lie in a ring configuration requires one to not only consider electron charge but also spin. Using a Hubbard model supported by microscopic calculations we show that, by localizing a single electron spin in one of the dots, the current through the TQD molecule depends not only on the flux but also on the relative orientation of the spin of the incoming and localized electrons. AB oscillations are predicted only for the spin singlet electron complex resulting in a magnetic field tunable "spin valve." PMID:19113511

  16. Magnetic edge states in Aharonov-Bohm graphene quantum rings

    NASA Astrophysics Data System (ADS)

    Farghadan, R.; Saffarzadeh, A.; Heidari Semiromi, E.

    2013-12-01

    The effect of electron-electron interaction on the electronic structure of Aharonov-Bohm (AB) graphene quantum rings (GQRs) is explored theoretically using the single-band tight-binding Hamiltonian and the mean-field Hubbard model. The electronic states and magnetic properties of hexagonal, triangular, and circular GQRs with different sizes and zigzag edge terminations are studied. The results show that, although the AB oscillations in the all types of nanoring are affected by the interaction, the spin splitting in the AB oscillations strongly depends on the geometry and the size of graphene nanorings. We found that the total spin of hexagonal and circular rings is zero and therefore, no spin splitting can be observed in the AB oscillations. However, the non-zero magnetization of the triangular rings breaks the degeneracy between spin-up and spin-down electrons, which produces spin-polarized AB oscillations.

  17. Patterns of the Aharonov-Bohm oscillations in graphene nanorings

    NASA Astrophysics Data System (ADS)

    Romanovsky, Igor; Yannouleas, Constantine; Landman, Uzi

    2012-04-01

    Using extensive tight-binding calculations, we investigate (including the spin) the Aharonov-Bohm (AB) effect in monolayer and bilayer trigonal and hexagonal graphene rings with zigzag boundary conditions. Unlike the previous literature, we demonstrate the universality of integer (hc/e) and half-integer (hc/2e) values for the period of the AB oscillations as a function of the magnetic flux, in consonance with the case of mesoscopic metal rings. Odd-even (in the number of Dirac electrons, N) sawtooth-type patterns relating to the halving of the period have also been found; they are more numerous for a monolayer hexagonal ring, compared to the cases of a trigonal and a bilayer hexagonal ring. Additional, more complicated patterns are also present, depending on the shape of the graphene ring. Overall, the AB patterns repeat themselves as a function of N, with periods proportional to the number of the sides of the rings.

  18. Noncircular semiconductor nanorings of types I and II: Emission kinetics in the excitonic Aharonov-Bohm effect

    NASA Astrophysics Data System (ADS)

    Grochol, Michal; Zimmermann, Roland

    2007-11-01

    Transition energies and oscillator strengths of excitons in dependence on magnetic field are investigated in types I and II semiconductor nanorings. A slight deviation from circular (concentric) shape of the type II nanoring gives a better observability of the Aharonov-Bohm oscillations since the ground state is always optically active. Kinetic equations for the exciton occupation are solved with acoustic phonon scattering as the major relaxation process, and absorption and luminescence spectra are calculated, showing deviations from equilibrium. The presence of a nonradiative exciton decay leads to a quenching of the integrated photoluminescence with magnetic field.

  19. Fingerprints of Majorana Bound States in Aharonov-Bohm Geometry.

    PubMed

    Tripathi, Krashna Mohan; Das, Sourin; Rao, Sumathi

    2016-04-22

    We study a ring geometry, coupled to two normal metallic leads, which has a Majorana bound state (MBS) embedded in one of its arms and is threaded by Aharonov-Bohm (AB) flux ϕ. We show that by varying the AB flux, the two leads go through resonance in an anticorrelated fashion while the resonance conductance is quantized to 2e^{2}/h. We further show that such anticorrelation is completely absent when the MBS is replaced by an Andreev bound state (ABS). Hence this anti-correlation in conductance when studied as a function of ϕ provides a unique signature of the MBS which cannot be faked by an ABS. We contrast the phase sensitivity of the MBS and ABS in terms of tunneling conductances. We argue that the relative phase between the tunneling amplitude of the electrons and holes from either lead to the level (MBS or ABS), which is constrained to 0,π for the MBS and unconstrained for the ABS, is responsible for this interesting contrast in the AB effect between the MBS and ABS. PMID:27152813

  20. Electronic energy levels of nanorings with impurities and Aharonov-Bohm effects

    NASA Astrophysics Data System (ADS)

    Ramírez, S.

    2011-10-01

    By modeling impurities along a nanoring as general potential forms the Schrödinger equation for ballistic electrons is shown to separate in cylindrical coordinates. We find an analytical eigenvalue equation for N delta-function-barrier impurities in the presence of magnetic flux. Previous calculations of the electronic states of a one-dimensional (1D) and two-dimensional (2D) nanoring for only one or two impurities modeled by equal square barriers is explicitly extended to three and four different or equal impurities modeled as delta-barrier, square-barrier, or delta-well potential forms. This is shown to be generalizable to any number N. Effects on the energy spectra due to magnetic flux and different kinds and numbers of impurities are compared in 1D and 2D nanorings.

  1. The Aharonov-Bohm Effect and Transport Properties in Graphene Nanostructures

    NASA Astrophysics Data System (ADS)

    Lungu, Mihai; Giugiulan, Raluca; Lungu, Antoanetta; Bunoiu, Madalin; Neculae, Adrian

    2013-12-01

    This paper investigates the possibility to improve the filtering process of flue gas by separation of suspended nanoparticle using dielectrophoresis. The study focuses on the particles having an average radius of about 50-150 nm, that cannot be filtrated by classical techniques but have a harmful effect for environment and human health. The size distribution nanoparticles collected from the flue gas filters of a hazardous waste incinerator plant were evaluated. Based on obtained experimental data and a proposed mathematical model, the concentration distribution of nanoparticle suspended in flue gas inside a microfluidic separation device was analyzed by numerical simulations, using the finite element method. The performances of the device were described in terms of three new specific quantities related to the separation process, namely Recovery, Purity and Separation Efficiency. The simulations could provide the optimal values of control parameters for separation process, and aim to be a useful tool in designing microfluidic devices for separating nanoparticle from combustion gases.

  2. Pauli isotonic oscillatorwith an anomalous magnetic moment in the presence of the Aharonov-Bohm effect: Laplace transform approach

    NASA Astrophysics Data System (ADS)

    Roshanzamir-Nikou, M.; Goudarzi, H.

    2016-02-01

    A strong magnetic field significantly affects the intrinsic magnetic moment of fermions. In quantum electrodynamics, it was shown that the anomalous magnetic moment of an electron arises kinematically, while it results from a dynamical interaction with an external magnetic field for hadrons (proton). Taking the anomalous magnetic moment of a fermion into account, we find an exact expression for the boundstate energy and the corresponding eigenfunctions of a two-dimensional nonrelativistic spin-1/2 harmonic oscillator with a centripetal barrier (known as the isotonic oscillator) including an Aharonov-Bohm term in the presence of a strong magnetic field. We use the Laplace transform method in the calculations. We find that the singular solution contributes to the phase of the wave function at the origin and the phase depends on the spin and magnetic flux.

  3. Fingerprints of Majorana Bound States in Aharonov-Bohm Geometry

    NASA Astrophysics Data System (ADS)

    Tripathi, Krashna Mohan; Das, Sourin; Rao, Sumathi

    2016-04-01

    We study a ring geometry, coupled to two normal metallic leads, which has a Majorana bound state (MBS) embedded in one of its arms and is threaded by Aharonov-Bohm (A B ) flux ϕ . We show that by varying the A B flux, the two leads go through resonance in an anticorrelated fashion while the resonance conductance is quantized to 2 e2/h . We further show that such anticorrelation is completely absent when the MBS is replaced by an Andreev bound state (ABS). Hence this anti-correlation in conductance when studied as a function of ϕ provides a unique signature of the MBS which cannot be faked by an ABS. We contrast the phase sensitivity of the MBS and ABS in terms of tunneling conductances. We argue that the relative phase between the tunneling amplitude of the electrons and holes from either lead to the level (MBS or ABS), which is constrained to 0 ,π for the MBS and unconstrained for the ABS, is responsible for this interesting contrast in the A B effect between the MBS and ABS.

  4. Properties of Type-II ZnTe/ZnSe Submonolayer Quantum Dots Studied via Excitonic Aharonov- Bohm Effect and Polarized Optical Spectroscopy

    NASA Astrophysics Data System (ADS)

    Ji, Haojie

    In this thesis I develop understanding of the fundamental physical and material properties of type-II ZnTe/ZnSe submonolayer quantum dots (QDs), grown via combination of molecular beam epitaxy (MBE) and migration enhanced epitaxy (MEE). I use magneto-photoluminescence, including excitonic Aharonov-Bohm (AB) effect and polarized optical spectroscopy as the primary tools in this work. I present previous studies as well as the background of optical and magneto-optical processes in semiconductor nanostructures and introduce the experimental methods in Chapters 1 - 3. In Chapter 4 I focus on the excitonic AB effect in the type-II QDs. I develop a lateral tightly-bound exciton model for ZnTe/ZnSe type-II QDs, using analytical methods and numerical calculations. This explained the magneto-PL observation and allowed for establishing the size and density of the QDs in each sample based on the results of PL and magneto-PL measurements. For samples with larger QDs, I observe behaviors that fall between properties of quantum-dot and quantum-well-like systems due to increased QD densities and their type-II nature. Finally, the decoherence mechanisms of the AB excitons are investigated via the temperature dependent studies of the magneto-PL. It is determined that the AB exciton decoherence is due to transport-like (acoustic phonon) scattering of the electrons moving in the ZnSe barriers, but with substantially smaller magnitude of electron-phonon coupling constant due to relatively strong electron-hole coupling within these type-II QDs. In Chapter 5 I discuss the results of circularly polarized magneto-PL measurements. A model with ultra-long spin-flip time of holes confined to submonolayer QDs is proposed. The g-factor of type-II excitons was extracted from the Zeeman splitting and the g-factor of electrons was obtained by fitting the temperature dependence of the degree of circular polarization (DCP), from which g-factor of holes confined within ZnTe QDs was found. It is shown

  5. Aharonov-Bohm oscillation modes in double-barrier nanorings

    NASA Astrophysics Data System (ADS)

    Zhu, Jia-Lin; Yu, Xiquan; Dai, Zhensheng; Hu, Xiao

    2003-02-01

    The energy spectrum and Aharonov-Bohm (AB) effect in a two-dimensional nanoring interrupted by two identical barriers are studied, and a way of labeling a state according to the node numbers of the wave function in the absence of magnetic flux is introduced. It is found that a magnetic flux φ can modify both the phase and amplitude of wave functions due to the presence of the barriers. AB oscillations are strongly affected by the double barriers, and there are two modes of strong AB oscillations, named O and X modes. The energy levels of O and X modes are occasionally degenerate at φ=0 and 0.5, respectively, and the corresponding wave functions of both degenerate states are localized and can be greatly modified by a small change of φ. The O mode of AB oscillations, which does not exist in the parallel double-barrier ring usually used in experiments, presents an interesting picture and suggests other related phenomena.

  6. The interplay between the Aharonov-Bohm interference and parity selective tunneling in graphene nanoribbon rings.

    PubMed

    Nguyen, V Hung; Niquet, Y-M; Dollfus, P

    2014-05-21

    We report on a numerical study of the Aharonov-Bohm (AB) effect and parity selective tunneling in pn junctions based on rectangular graphene rings where the contacts and ring arms are all made of zigzag nanoribbons. We find that when applying a magnetic field to the ring, the AB interference can reverse the parity symmetry of incoming waves and hence can strongly modulate the parity selective transmission through the system. Therefore, the transmission between two states of different parity exhibits the AB oscillations with a π-phase shift, compared to the case of states of the same parity. On this basis, it is shown that interesting effects, such as giant (both positive and negative) magnetoresistance and strong negative differential conductance, can be achieved in this structure. Our study thus presents a new property of the AB interference in graphene nanorings, which could be helpful for further understanding the transport properties of graphene mesoscopic systems. PMID:24785639

  7. Entanglement between static and flying qubits in an Aharonov Bohm double electrometer

    NASA Astrophysics Data System (ADS)

    Schomerus, Henning; Robinson, John P.

    2007-03-01

    We consider the phase-coherent transport of electrons passing through an Aharonov Bohm ring while interacting with a tunnel charge in a double quantum dot (representing a charge qubit) which couples symmetrically to both arms of the ring. For Aharonov Bohm flux ΦAB = h/2e we find that electrons can only be transmitted when they flip the charge qubit's pseudospin parity an odd number of times. The perfect correlations of the dynamics of the pseudospin and individual electronic transmission and reflection events can be used to entangle the charge qubit with an individual passing electron.

  8. Analytic Aharonov-Bohm rings — Currents readout from Zeeman spectrum

    NASA Astrophysics Data System (ADS)

    Xiao, Mufei; Reyes-Serrato, Armando

    2016-06-01

    This paper reports the work on the development and analysis of a model for quantum rings in which persistent currents are induced by Aharonov-Bohm (AB) or other similar effects. The model is based on a centric and annual potential profile. The time-independent Schrödinger equation including an external magnetic field and an AB flux is analytically solved. The outputs, namely energy dispersion and wavefunctions, are analyzed in detail. It is shown that the rotation quantum number m is limited to small numbers, especially in weak confinement, and a conceptual proposal is put forward for acquiring the flux and eventually estimating the persistent currents in a Zeeman spectroscopy. The wavefunctions and electron distributions are numerically studied and compared to one-dimensional (1D) quantum well. It is predicated that the model and its solutions, eigen energy structure and analytic wavefunctions, would be a powerful tool for studying various electric and optical properties of quantum rings.

  9. Hidden photons in Aharonov-Bohm-type experiments

    NASA Astrophysics Data System (ADS)

    Arias, Paola; Diaz, Christian; Diaz, Marco Aurelio; Jaeckel, Joerg; Koch, Benjamin; Redondo, Javier

    2016-07-01

    We discuss the Aharonov-Bohm effect in the presence of hidden photons kinetically mixed with the ordinary electromagnetic photons. The hidden photon field causes a slight phase shift in the observable interference pattern. It is then shown how the limited sensitivity of this experiment can be largely improved. The key observation is that the hidden photon field causes a leakage of the ordinary magnetic field into the supposedly field-free region. The direct measurement of this magnetic field can provide a sensitive experiment with a good discovery potential, particularly below the ˜meV mass range for hidden photons.

  10. Recovery of the Aharonov-Bohm oscillations in asymmetrical quantum rings

    NASA Astrophysics Data System (ADS)

    Voskoboynikov, O.

    2016-07-01

    We theoretically investigate suppression and recovery of the Aharonov-Bohm oscillations of the diamagnetic response of electrons (holes) confined in self-assembled IncGa1-cAs/GaAs semiconductor reflection asymmetrical quantum rings. Based on the mapping method and gauge-origin-independent definition for the magnetic vector potential we simulate the energies and wave functions of the electron (hole) under external magnetic and electric fields. We examine the transformation of the ground state wave function of the electron (hole) in reflection asymmetrical rings from localized in one of the potential valleys (dotlike shape of the wave function) to distributed over all volume of the ring (ringlike shape) under an appropriate lateral electric field. This transformation greatly recovers the electron (hole) diamagnetic coefficient and Aharonov-Bohm oscillations of the diamagnetic response of the ring. However, the recovering electric field for the first Aharonov-Bohm diamagnetic oscillation of the electron is a suppressing one for the hole (and vice versa). This can block the recovery of the optical Aharonow-Bohm effect in IncGa1-cAs/GaAs asymmetrically wobbled rings. However, the recovery of the Aharonov-Bohm oscillations for the independent electron (hole) by the external electric field remains interesting and feasible objective for the asymmetric rings.

  11. Aharonov-Bohm radiation of fermions

    SciTech Connect

    Chu Yizen; Mathur, Harsh; Vachaspati, Tanmay

    2010-09-15

    We analyze Aharonov-Bohm radiation of charged fermions from oscillating solenoids and cosmic strings. We find that the angular pattern of the radiation has features that differ significantly from that for bosons. For example, fermionic radiation in the lowest harmonic is approximately isotropically distributed around an oscillating solenoid, whereas for bosons the radiation is dipolar. We also investigate the spin polarization of the emitted fermion-antifermion pair. Fermionic radiation from kinks and cusps on cosmic strings is shown to depend linearly on the ultraviolet cutoff, suggesting strong emission at an energy scale comparable to the string energy scale.

  12. Hydrogen atom in a quantum plasma environment under the influence of Aharonov-Bohm flux and electric and magnetic fields.

    PubMed

    Falaye, Babatunde James; Sun, Guo-Hua; Silva-Ortigoza, Ramón; Dong, Shi-Hai

    2016-05-01

    This study presents the confinement influences of Aharonov-Bohm (AB) flux and electric and magnetic fields directed along the z axis and encircled by quantum plasmas on the hydrogen atom. The all-inclusive effects result in a strongly attractive system while the localizations of quantum levels change and the eigenvalues decrease. We find that the combined effect of the fields is stronger than a solitary effect and consequently there is a substantial shift in the bound state energy of the system. We also find that to perpetuate a low-energy medium for the hydrogen atom in quantum plasmas, a strong electric field and weak magnetic field are required, whereas the AB flux field can be used as a regulator. The application of the perturbation technique utilized in this paper is not restricted to plasma physics; it can also be applied in molecular physics. PMID:27300989

  13. Hydrogen atom in a quantum plasma environment under the influence of Aharonov-Bohm flux and electric and magnetic fields

    NASA Astrophysics Data System (ADS)

    Falaye, Babatunde James; Sun, Guo-Hua; Silva-Ortigoza, Ramón; Dong, Shi-Hai

    2016-05-01

    This study presents the confinement influences of Aharonov-Bohm (AB) flux and electric and magnetic fields directed along the z axis and encircled by quantum plasmas on the hydrogen atom. The all-inclusive effects result in a strongly attractive system while the localizations of quantum levels change and the eigenvalues decrease. We find that the combined effect of the fields is stronger than a solitary effect and consequently there is a substantial shift in the bound state energy of the system. We also find that to perpetuate a low-energy medium for the hydrogen atom in quantum plasmas, a strong electric field and weak magnetic field are required, whereas the AB flux field can be used as a regulator. The application of the perturbation technique utilized in this paper is not restricted to plasma physics; it can also be applied in molecular physics.

  14. Observation of a Biexciton Wigner Molecule by Fractional Optical Aharonov-Bohm Oscillations in a Single Quantum Ring.

    PubMed

    Kim, Hee Dae; Okuyama, Rin; Kyhm, Kwangseuk; Eto, Mikio; Taylor, Robert A; Nicolet, Aurelien L; Potemski, Marek; Nogues, Gilles; Dang, Le Si; Je, Ku-Chul; Kim, Jongsu; Kyhm, Ji-Hoon; Yoen, Kyu Hyoek; Lee, Eun Hye; Kim, Jun Young; Han, Il Ki; Choi, Wonjun; Song, Jindong

    2016-01-13

    The Aharonov-Bohm effect in ring structures in the presence of electronic correlation and disorder is an open issue. We report novel oscillations of a strongly correlated exciton pair, similar to a Wigner molecule, in a single nanoquantum ring, where the emission energy changes abruptly at the transition magnetic field with a fractional oscillation period compared to that of the exciton, a so-called fractional optical Aharonov-Bohm oscillation. We have also observed modulated optical Aharonov-Bohm oscillations of an electron-hole pair and an anticrossing of the photoluminescence spectrum at the transition magnetic field, which are associated with disorder effects such as localization, built-in electric field, and impurities. PMID:26648477

  15. CALL FOR PAPERS: Special issue on Quantum Phases: 50 Years of the Aharonov-Bohm Effect and 25 Years of the Berry Phase Special issue on Quantum Phases: 50 Years of the Aharonov-Bohm Effect and 25 Years of the Berry Phase

    NASA Astrophysics Data System (ADS)

    Vaidman, Lev; Dennis, Mark; Popescu, Sandu

    2010-01-01

    This is a call for contributions to a special issue of Journal of Physics A: Mathematical and Theoretical dedicated to the subject of quantum phases and highlighting the impact of the discovery of the Aharonov--Bohm effect and of the Berry phase across physics. Researchers working in the area are invited to submit papers of original research to this issue. Editorial policy The Editorial Board has invited Lev Vaidman, Mark Dennis and Sandu Popescu to serve as Guest Editors for the special issue. The criteria for acceptance of contributions are as follows: Contributions will be refereed and processed according to the usual procedure and high standards of the journal. Papers should be original and should contain substantial new results. All contributions will be refereed and processed according to the usual procedure of the journal. Papers should report original and significant research that has not already been published. Guidelines for preparation of contributions The DEADLINE for contributed papers will be 1 February 2010. This deadline will allow the special issue to appear in September 2010. Advice on publishing your work in Journal of Physics A: Mathematical and Theoretical www.iop.org/Journals/jphysa. Contributions to the special issue should be submitted electronically, if possible, by web upload at www.iop.org/Journals/jphysa, or by email to jphysa@iop.org, quoting 'JPhysA Special Issue— Quantum Phases'. Submissions should ideally be in standard LaTeX form. Please see the website for further information on electronic submissions. Authors unable to submit electronically may send hard-copy contributions to: Publishing Administrators, Journal of Physics A, IOP Publishing, Dirac House, Temple Back, Bristol BS1 6BE, UK. Please quote 'JPhysA Special Issue— Quantum Phases'. All contributions should be accompanied by a read-me file or covering letter giving the postal and e-mail addresses for correspondence. The Publishing Office should be notified of any

  16. Noncommutative correction to Aharonov-Bohm scattering: A field theory approach

    SciTech Connect

    Anacleto, M.A.; Gomes, M.; Silva, A.J. da; Spehler, D.

    2004-10-15

    We study a noncommutative nonrelativistic theory in 2+1 dimensions of a scalar field coupled to the Chern-Simons field. In the commutative situation this model has been used to simulate the Aharonov-Bohm effect in the field theory context. We verified that, contrary to the commutative result, the inclusion of a quartic self-interaction of the scalar field is not necessary to secure the ultraviolet renormalizability of the model. However, to obtain a smooth commutative limit the presence of a quartic gauge invariant self-interaction is required. For small noncommutativity we fix the corrections to the Aharonov-Bohm scattering and prove that up to one loop the model is free from dangerous infrared/ultraviolet divergences.

  17. Observation of Optical Signature of the Aharonov-Bohm Phase in Type-II Quantum Dots

    NASA Astrophysics Data System (ADS)

    Kuskovsky, Igor; MacDonald, W.; Tamargo, M. C.; Govorov, A. O.; Wei, X.; Tadic, M.; Peeters, F. M.

    2006-03-01

    Recent theoretical studies^1,2 on the optical response of type-II excitons in the magnetic field have shown that the excitons will acquire the Aharonov-Bohm (AB) phase as the electrical dipole, formed due to carrier separation, interacts with the field, resulting in the field dependent exciton energy and the emission intensity. Experimentally, the former has been reported^3; however, the behavior of the intensity is still not fully understood. We present results of magneto-photoluminescence studies on type-II ZnTe/ZnSe quantum dots (QDs) formed in Zn-Se-Te multilayer systems^4; this ensures that electron move within the x-y plane. The observed strong oscillations in the intensity is explained in terms of the AB effect^1,2,5 due to the electron motion around a stack of QDs, when the hole is strongly localized in one them. This is in qualitative agreement with the theoretical predictions^2. 1. Kalameitsev, et al., JETP Lett. 68, 669 (1998); Govorov, et al., PRB R66, 081309 (2002); Janssens, et al., PRB 67, 235325 (2003). 2. Janssens, et al., PRB 69, 235320 (2004). 3. Ribeiro, et al., PRL 92, 126402 (2004). 4. Gu, et al.., PRB 71 045340 (2005). 5. Dias da Silva, et al., PRB 70, 155318 (2004).

  18. Exotic Dirac Wavepackets Accumulating Aharonov-Bohm-type Phase in Free Space

    NASA Astrophysics Data System (ADS)

    Kaminer, Ido; Nemirovsky, Jonathan; Rechtsman, Mikael; Bekenstein, Rivka; Segev, Mordechai

    2013-05-01

    Following the seminal 1958 paper by Aharonov-Bohm (AB), it is expected that two parts of the wavefunction of an electron can accumulate phase difference even when they are confined to a region in space with zero EM field. The AB effect was groundbreaking: the EM vector potential is a physical quantity affecting the outcome of experiments directly, not only through the fields extracted from it. But is the EM potential a real necessity for an AB-type effect? Can such effect exist in a potential-free system such as free-space? Here, we find self-accelerating solutions of the potential-free Dirac equation, for massive/massless fermions/bosons. These exotic Dirac particles mimic the dynamics of a free-charge moving under a ``virtual'' EM field. They accelerate even though no field is acting on them (and no charge is defined): the entire dynamics is a direct result of the initial conditions. We show that such particles display an effective AB effect that can be explained by a ``virtual'' potential that ``causes'' the exact same acceleration. We prove that one can create all effects induced by EM fields by only controlling the initial conditions of a wave pattern. Altogether, measurements taken along the trajectory cannot distinguish between a real force and this virtual force: self-induced by the wavepacket itself. The measurable effects of this virtual force are real by all measurable quantities. These phenomena can be observed in various settings: e.g., optical waves in hyperbolic metamaterials, and matter waves in honeycomb interference structures.

  19. Aharonov-Bohm phases in a quantum LC circuit

    NASA Astrophysics Data System (ADS)

    Cao, ChunJun; Yao, Yuan; Zhitnitsky, Ariel R.

    2016-03-01

    We study novel types of contributions to the partition function of the Maxwell system defined on a small compact manifold. These contributions, often not addressed in the perturbative treatment with physical photons, emerge as a result of tunneling transitions between topologically distinct but physically identical vacuum winding states. These new terms give an extra contribution to the Casimir pressure, yet to be measured. We argue that this effect is highly sensitive to a small external electric field, which should be contrasted with the conventional Casimir effect, where the vacuum photons are essentially unaffected by any external field. Furthermore, photons will be emitted from the vacuum in response to a time-dependent electric field, similar to the dynamical Casimir effect in which real particles are radiated from the vacuum due to the time-dependent boundary conditions. We also propose an experimental setup using a quantum LC circuit to detect this novel effect. We expect physical electric charges to appear on the capacitor plates when the system dimension is such that coherent Aharonov-Bohm phases can be maintained over macroscopically large distances.

  20. Quantum interference and Aharonov-Bohm oscillations in topological insulators.

    PubMed

    Bardarson, Jens H; Moore, Joel E

    2013-05-01

    Topological insulators (TIs) have an insulating bulk but a metallic surface. In the simplest case, the surface electronic structure of a three-dimensional (3D) TI is described by a single two-dimensional (2D) Dirac cone. A single 2D Dirac fermion cannot be realized in an isolated 2D system with time-reversal symmetry, but rather owes its existence to the topological properties of the 3D bulk wavefunctions. The transport properties of such a surface state are of considerable current interest; they have some similarities with graphene, which also realizes Dirac fermions, but have several unique features in their response to magnetic fields. In this review we give an overview of some of the main quantum transport properties of TI surfaces. We focus on the efforts to use quantum interference phenomena, such as weak anti-localization and the Aharonov-Bohm effect, to verify in a transport experiment the Dirac nature of the surface state and its defining properties. In addition to explaining the basic ideas and predictions of the theory, we provide a survey of recent experimental work. PMID:23552181

  1. Quantum interference and Aharonov-Bohm oscillations in topological insulators

    NASA Astrophysics Data System (ADS)

    Bardarson, Jens H.; Moore, Joel E.

    2013-05-01

    Topological insulators (TIs) have an insulating bulk but a metallic surface. In the simplest case, the surface electronic structure of a three-dimensional (3D) TI is described by a single two-dimensional (2D) Dirac cone. A single 2D Dirac fermion cannot be realized in an isolated 2D system with time-reversal symmetry, but rather owes its existence to the topological properties of the 3D bulk wavefunctions. The transport properties of such a surface state are of considerable current interest; they have some similarities with graphene, which also realizes Dirac fermions, but have several unique features in their response to magnetic fields. In this review we give an overview of some of the main quantum transport properties of TI surfaces. We focus on the efforts to use quantum interference phenomena, such as weak anti-localization and the Aharonov-Bohm effect, to verify in a transport experiment the Dirac nature of the surface state and its defining properties. In addition to explaining the basic ideas and predictions of the theory, we provide a survey of recent experimental work.

  2. Aharonov-Bohm oscillations in singly connected disordered conductors.

    PubMed

    Aleiner, I L; Andreev, A V; Vinokur, V

    2015-02-20

    We show that the transport and thermodynamic properties of a singly connected disordered conductor exhibit quantum Aharonov-Bohm oscillations as a function of the total magnetic flux through the sample. The oscillations are associated with the interference contribution from a special class of electron trajectories confined to the surface of the sample. PMID:25763968

  3. Gate controlled Aharonov-Bohm-type oscillations from single neutral excitons in quantum rings

    NASA Astrophysics Data System (ADS)

    Ding, F.; Akopian, N.; Li, B.; Perinetti, U.; Govorov, A.; Peeters, F. M.; Bof Bufon, C. C.; Deneke, C.; Chen, Y. H.; Rastelli, A.; Schmidt, O. G.; Zwiller, V.

    2010-08-01

    We report on a magnetophotoluminescence study of single self-assembled semiconductor nanorings which are fabricated by molecular-beam epitaxy combined with AsBr3 in situ etching. Oscillations in the neutral exciton radiative recombination energy and in the emission intensity are observed under an applied magnetic field. Further, we control the period of the oscillations with a gate potential that modifies the exciton confinement. We infer from the experimental results, combined with calculations, that the exciton Aharonov-Bohm effect may account for the observed effects.

  4. Force-free gravitational redshift: proposed gravitational Aharonov-Bohm experiment.

    PubMed

    Hohensee, Michael A; Estey, Brian; Hamilton, Paul; Zeilinger, Anton; Müller, Holger

    2012-06-01

    We propose a feasible laboratory interferometry experiment with matter waves in a gravitational potential caused by a pair of artificial field-generating masses. It will demonstrate that the presence of these masses (and, for moving atoms, time dilation) induces a phase shift, even if it does not cause any classical force. The phase shift is identical to that produced by the gravitational redshift (or time dilation) of clocks ticking at the atom's Compton frequency. In analogy to the Aharonov-Bohm effect in electromagnetism, the quantum mechanical phase is a function of the gravitational potential and not the classical forces. PMID:23003927

  5. Mode Dependency of Quantum Decoherence Studied via an Aharonov-Bohm Interferometer

    NASA Astrophysics Data System (ADS)

    Lo, Tung-Sheng; Lin, Yiping; Wu, Phillip M.; Ling, Dah-Chin; Chi, C. C.; Chen, Jeng-Chung

    2016-02-01

    We investigate the dependence of decoherence on the mode number M in a multiple-mode Aharonov-Bohm (AB) interferometer. The design of the AB interferometer allows us to precisely determine M by the additivity rule of ballistic conductors; meanwhile, the decoherence rate is simultaneously deduced by the variance of the AB oscillation amplitude. The AB amplitude decreases and fluctuates with depopulating M . Moreover, the normalized amplitude exhibits a maximum at a specific M (˜9 ). Data analysis reveals that the charge-fluctuation-induced dephasing, which depends on the geometry and the charge relaxation resistance of the system, could play an essential role in the decoherence process. Our results suggest that the phase coherence, in principle, can be optimized using a deliberated design and pave one of the ways toward the engineering of quantum coherence.

  6. Mode Dependency of Quantum Decoherence Studied via an Aharonov-Bohm Interferometer.

    PubMed

    Lo, Tung-Sheng; Lin, Yiping; Wu, Phillip M; Ling, Dah-Chin; Chi, C C; Chen, Jeng-Chung

    2016-02-26

    We investigate the dependence of decoherence on the mode number M in a multiple-mode Aharonov-Bohm (AB) interferometer. The design of the AB interferometer allows us to precisely determine M by the additivity rule of ballistic conductors; meanwhile, the decoherence rate is simultaneously deduced by the variance of the AB oscillation amplitude. The AB amplitude decreases and fluctuates with depopulating M. Moreover, the normalized amplitude exhibits a maximum at a specific M (∼9). Data analysis reveals that the charge-fluctuation-induced dephasing, which depends on the geometry and the charge relaxation resistance of the system, could play an essential role in the decoherence process. Our results suggest that the phase coherence, in principle, can be optimized using a deliberated design and pave one of the ways toward the engineering of quantum coherence. PMID:26967397

  7. Quantum coherence of the molecular states and their corresponding currents in nanoscale Aharonov-Bohm interferometers

    NASA Astrophysics Data System (ADS)

    Liu, Jian-Heng; Tu, Matisse Wei-Yuan; Zhang, Wei-Min

    2016-07-01

    By considering a nanoscale Aharonov-Bohm (AB) interferometer consisting of a laterally coupled double dot coupled to the source and drain electrodes, we investigate the AB phase dependence of the bonding and antibonding states and the transport currents via the bonding and antibonding state channels. The relations of the AB phase dependence between the quantum states and the associated transport current components are analyzed, which provides useful information for the reconstruction of quantum states through the measurement of the transport current in such systems. We also obtain the validity of the experimental analysis [given in T. Hatano et al., Phys. Rev. Lett. 106, 076801 (2011), 10.1103/PhysRevLett.106.076801] that bonding state currents in different energy configurations are almost the same. With the coherent properties in the quantum dot states as well as in the transport currents, we also provide a way to manipulate the bonding and antibonding states through the AB magnetic flux.

  8. Enhanced spin figure of merit in an Aharonov-Bohm ring with a double quantum dot

    SciTech Connect

    Zhou, Xingfei; Qi, Fenghua; Jin, Guojun

    2014-04-21

    We theoretically investigate the thermoelectric effects in an Aharonov-Bohm ring with a serially coupled double quantum dot embedded in one arm. An external magnetic field is perpendicularly applied to the two dots. Using the nonequilibrium Green's function method in the linear-response regime, we calculate the charge and spin figures of merit. When the energy levels of the two quantum dots are equal and the system is connected to two normal leads, a large spin figure of merit (Z{sub s}T ≈ 4.5) accompanying with a small charge figure of merit (Z{sub c}T ≈ 0) can be generated due to the remarkable bipolar effect. Further, when the system is connected to two ferromagnetic leads, the spin figure of merit can reach even a higher value about 9. Afterwards, we find that Z{sub s}T is enhanced while Z{sub c}T is reduced in the coaction of the Aharonov-Bohm flux and Rashba spin-orbit coupling. It is argued that the bipolar effect is positive (negative) to spin (charge) figure of merit in the presence of level detuning of the two quantum dots and intradot Coulomb interactions, respectively. Also, we propose a possible experiment to verify our results.

  9. Vacuum polarization of planar charged fermions with Coulomb and Aharonov-Bohm potentials

    NASA Astrophysics Data System (ADS)

    Khalilov, V. R.; Mamsurov, I. V.

    2016-02-01

    Vacuum polarization of charged massless fermions is investigated in the superposition of Coulomb and Aharonov-Bohm (AB) potentials in 2 + 1 dimensions. For this purpose, we construct the Green function of the two-dimensional Dirac equation with Coulomb and AB potentials (via the regular and irregular solutions of the radial Dirac equation) and then calculate the vacuum polarization charge density in the so-called subcritical and supercritical regimes. In the supercritical regime, the Green function has a discontinuity in the complex plane of “energy” due to the singularities on the negative energy axis; these singularities are situated on the unphysical sheet and related to the creation of infinitely many quasistationary fermionic states with negative energies. We expect that our results will be helpful in gaining deeper understanding of the fundamental problem of quantum electrodynamics which can be applied to the problems of charged impurity screening in graphene taking into consideration the electron spin.

  10. Aharonov-Bohm oscillations in a quasi-ballistic three-dimensional topological insulator nanowire.

    PubMed

    Cho, Sungjae; Dellabetta, Brian; Zhong, Ruidan; Schneeloch, John; Liu, Tiansheng; Gu, Genda; Gilbert, Matthew J; Mason, Nadya

    2015-01-01

    Aharonov-Bohm oscillations effectively demonstrate coherent, ballistic transport in mesoscopic rings and tubes. In three-dimensional topological insulator nanowires, they can be used to not only characterize surface states but also to test predictions of unique topological behaviour. Here we report measurements of Aharonov-Bohm oscillations in (Bi1.33Sb0.67)Se3 that demonstrate salient features of topological nanowires. By fabricating quasi-ballistic three-dimensional topological insulator nanowire devices that are gate-tunable through the Dirac point, we are able to observe alternations of conductance maxima and minima with gate voltage. Near the Dirac point, we observe conductance minima for zero magnetic flux through the nanowire and corresponding maxima (having magnitudes of almost a conductance quantum) at magnetic flux equal to half a flux quantum; this is consistent with the presence of a low-energy topological mode. The observation of this mode is a necessary step towards utilizing topological properties at the nanoscale in post-CMOS applications. PMID:26158768

  11. Quantum mechanical effects of topological origin

    NASA Technical Reports Server (NTRS)

    Duru, I. H.

    1993-01-01

    Following a brief review of the original Casimir and Aharonov-Bohm effects, some other effects of similar natures are mentioned. A Casimir interaction between AB fluxes is presented. Possible realizations of the Casimir effects for massive charged fields in solid state structures and a new AB effect for photons are suggested.

  12. Wave-packet rectification in nonlinear electronic systems: a tunable Aharonov-Bohm diode.

    PubMed

    Li, Yunyun; Zhou, Jun; Marchesoni, Fabio; Li, Baowen

    2014-01-01

    Rectification of electron wave-packets propagating along a quasi-one dimensional chain is commonly achieved via the simultaneous action of nonlinearity and longitudinal asymmetry, both confined to a limited portion of the chain termed wave diode. However, it is conceivable that, in the presence of an external magnetic field, spatial asymmetry perpendicular to the direction of propagation suffices to ensure rectification. This is the case of a nonlinear ring-shaped lattice with different upper and lower halves (diode), which is attached to two elastic chains (leads). The resulting device is mirror symmetric with respect to the ring vertical axis, but mirror asymmetric with respect to the chain direction. Wave propagation along the two diode paths can be modeled for simplicity by a discrete Schrödinger equation with cubic nonlinearities. Numerical simulations demonstrate that, thanks to the Aharonov-Bohm effect, such a diode can be operated by tuning the magnetic flux across the ring. PMID:24691462

  13. Wave-packet rectification in nonlinear electronic systems: A tunable Aharonov-Bohm diode

    PubMed Central

    Li, Yunyun; Zhou, Jun; Marchesoni, Fabio; Li, Baowen

    2014-01-01

    Rectification of electron wave-packets propagating along a quasi-one dimensional chain is commonly achieved via the simultaneous action of nonlinearity and longitudinal asymmetry, both confined to a limited portion of the chain termed wave diode. However, it is conceivable that, in the presence of an external magnetic field, spatial asymmetry perpendicular to the direction of propagation suffices to ensure rectification. This is the case of a nonlinear ring-shaped lattice with different upper and lower halves (diode), which is attached to two elastic chains (leads). The resulting device is mirror symmetric with respect to the ring vertical axis, but mirror asymmetric with respect to the chain direction. Wave propagation along the two diode paths can be modeled for simplicity by a discrete Schrödinger equation with cubic nonlinearities. Numerical simulations demonstrate that, thanks to the Aharonov-Bohm effect, such a diode can be operated by tuning the magnetic flux across the ring. PMID:24691462

  14. Aharonov-Bohm photonic cages in waveguide and coupled resonator lattices by synthetic magnetic fields.

    PubMed

    Longhi, Stefano

    2014-10-15

    We suggest a method for trapping photons in quasi-one-dimensional waveguide or coupled-resonator lattices, which is based on an optical analogue of the Aharonov-Bohm cages for charged particles. Light trapping results from a destructive interference of Aharonov-Bohm type induced by a synthetic magnetic field, which is realized by periodic modulation of the waveguide/resonator propagation constants/resonances. PMID:25361112

  15. An Aharonov-Bohm interferometer for determining Bloch band topology.

    PubMed

    Duca, L; Li, T; Reitter, M; Bloch, I; Schleier-Smith, M; Schneider, U

    2015-01-16

    The geometric structure of a single-particle energy band in a solid is fundamental for a wide range of many-body phenomena and is uniquely characterized by the distribution of Berry curvature over the Brillouin zone. We realize an atomic interferometer to measure Berry flux in momentum space, in analogy to an Aharonov-Bohm interferometer that measures magnetic flux in real space. We demonstrate the interferometer for a graphene-type hexagonal optical lattice loaded with bosonic atoms. By detecting the singular π Berry flux localized at each Dirac point, we establish the high momentum resolution of this interferometric technique. Our work forms the basis for a general framework to fully characterize topological band structures. PMID:25525160

  16. Distinguishability of stacks in ZnTe/ZnSe quantum dots via spectral analysis of Aharonov-Bohm oscillations

    NASA Astrophysics Data System (ADS)

    Roy, Bidisha; Ji, Haojie; Dhomkar, Siddharth; Cadieu, Fred J.; Peng, Le; Moug, Richard; Tamargo, Maria C.; Kuskovsky, Igor L.

    2013-02-01

    A spectral analysis of the Aharonov-Bohm (AB) oscillations in photoluminescence intensity was performed for stacked type-II ZnTe/ZnSe quantum dots (QDs) fabricated within multilayered Zn-Se-Te system with sub-monolayer insertions of Te. Robust AB oscillations allowed for fine probing of distinguishable QDs stacks within the ensemble of QDs. The AB transition magnetic field, B AB , changed from the lower energy side to the higher energy side of the PL spectra revealing the presence of different sets of QDs stacks. The change occurs within the spectral range, where the contributing green and blue bands of the spectra overlapped. "Bundling" in lifetime measurements is seen at transition spectral regions confirming the results.

  17. Phase shifts and phase π jumps in four-terminal waveguide Aharonov-Bohm interferometers

    NASA Astrophysics Data System (ADS)

    Kreisbeck, Christoph; Kramer, Tobias; Buchholz, Sven S.; Fischer, Saskia F.; Kunze, Ulrich; Reuter, Dirk; Wieck, Andreas D.

    2010-10-01

    Quantum coherent properties of electrons can be studied in Aharonov-Bohm (AB) interferometers. We investigate both experimentally and theoretically the transmission phase evolution in a four-terminal quasi-one-dimensional AlGaAs/GaAs-based waveguide AB ring. As main control parameter besides the magnetic field, we tune the Fermi wave number along the pathways using a top-gate. Our experimental results and theoretical calculations demonstrate the strong influence of the measurement configuration upon the AB-resistance-oscillation phase in a four-terminal device. While the nonlocal setup displays continuous phase shifts of the AB oscillations, the phase remains rigid in the local voltage-probe setup. Abrupt phase jumps are found in all measurement configurations. We analyze the phase shifts as functions of the magnetic field and the Fermi energy and provide a detailed theoretical model of the device. Scattering and reflections in the arms of the ring are the source of abrupt phase jumps by π .

  18. Persistent current in a correlated quantum ring with electron-phonon interaction in the presence of Rashba interaction and Aharonov-Bohm flux.

    PubMed

    Monisha, P J; Sankar, I V; Sil, Shreekantha; Chatterjee, Ashok

    2016-01-01

    Persistent current in a correlated quantum ring threaded by an Aharonov-Bohm flux is studied in the presence of electron-phonon interactions and Rashba spin-orbit coupling. The quantum ring is modeled by the Holstein-Hubbard-Rashba Hamiltonian and the energy is calculated by performing the conventional Lang-Firsov transformation followed by the diagonalization of the effective Hamiltonian within a mean-field approximation. The effects of Aharonov-Bohm flux, temperature, spin-orbit and electron-phonon interactions on the persistent current are investigated. It is shown that the electron-phonon interactions reduce the persistent current, while the Rashba coupling enhances it. It is also shown that temperature smoothens the persistent current curve. The effect of chemical potential on the persistent current is also studied. PMID:26831831

  19. Persistent current in a correlated quantum ring with electron-phonon interaction in the presence of Rashba interaction and Aharonov-Bohm flux

    NASA Astrophysics Data System (ADS)

    Monisha, P. J.; Sankar, I. V.; Sil, Shreekantha; Chatterjee, Ashok

    2016-02-01

    Persistent current in a correlated quantum ring threaded by an Aharonov-Bohm flux is studied in the presence of electron-phonon interactions and Rashba spin-orbit coupling. The quantum ring is modeled by the Holstein-Hubbard-Rashba Hamiltonian and the energy is calculated by performing the conventional Lang-Firsov transformation followed by the diagonalization of the effective Hamiltonian within a mean-field approximation. The effects of Aharonov-Bohm flux, temperature, spin-orbit and electron-phonon interactions on the persistent current are investigated. It is shown that the electron-phonon interactions reduce the persistent current, while the Rashba coupling enhances it. It is also shown that temperature smoothens the persistent current curve. The effect of chemical potential on the persistent current is also studied.

  20. Persistent current in a correlated quantum ring with electron-phonon interaction in the presence of Rashba interaction and Aharonov-Bohm flux

    PubMed Central

    Monisha, P. J.; Sankar, I. V.; Sil, Shreekantha; Chatterjee, Ashok

    2016-01-01

    Persistent current in a correlated quantum ring threaded by an Aharonov-Bohm flux is studied in the presence of electron-phonon interactions and Rashba spin-orbit coupling. The quantum ring is modeled by the Holstein-Hubbard-Rashba Hamiltonian and the energy is calculated by performing the conventional Lang-Firsov transformation followed by the diagonalization of the effective Hamiltonian within a mean-field approximation. The effects of Aharonov-Bohm flux, temperature, spin-orbit and electron-phonon interactions on the persistent current are investigated. It is shown that the electron-phonon interactions reduce the persistent current, while the Rashba coupling enhances it. It is also shown that temperature smoothens the persistent current curve. The effect of chemical potential on the persistent current is also studied. PMID:26831831

  1. Aharonov-Bohm interference in gate-defined ring of high-mobility graphene

    NASA Astrophysics Data System (ADS)

    Kim, Minsoo; Lee, Hu-Jong

    2015-03-01

    Recent progress in preparing a high-quality graphene layer enables one to investigate the intrinsic carrier transport nature in the material. Here, we report the signature of conservation of the Berry's phase with preserved valley symmetry in Aharonov-Bohm (AB) interferometers fabricated on monolayer graphene with high carrier mobility, where the graphene was sandwiched between two thin hexagonal boron nitride (h-BN) layers. In measurements, charge carriers were confined in an AB ring-shaped potential well formed by the dual-gate operation of the bottom and top gates and the four-terminal magneto-conductance (MC) was measured with varying charge carrier density and temperature. Graphene in the device was in the ballistic regime as confirmed by the conductance quantization in steps of ΔG = 4e2/ h in a constricted conducting channel of separate measurements. We observed h/e periodic modulation of MC and the zero-field conductance minimum with a negative MC background. The phase information of AB interference strongly suggests that carriers in the graphene in our devices preserve the intrinsic Dirac transport nature, which would be conveniently utilized for valleytronics in graphene.

  2. Analytical expression of Kondo temperature in quantum dot embedded in Aharonov-Bohm ring.

    PubMed

    Yoshii, Ryosuke; Eto, Mikio

    2011-01-01

    We theoretically study the Kondo effect in a quantum dot embedded in an Aharonov-Bohm ring, using the "poor man's" scaling method. Analytical expressions of the Kondo temperature TK are given as a function of magnetic flux Φ penetrating the ring. In this Kondo problem, there are two characteristic lengths, Lc=ℏvF∕|ε̃0| and LK = ħvF = TK, where vF is the Fermi velocity and ε̃0 is the renormalized energy level in the quantum dot. The former is the screening length of the charge fluctuation and the latter is that of the spin fluctuation, i.e., size of Kondo screening cloud. We obtain diferent expressions of TK(Φ) for (i) Lc ≪ LK ≪ L, (ii) Lc ≪ L ≪ LK, and (iii) L ≪ Lc ≪ LK, where L is the size of the ring. TK is remarkably modulated by Φ in cases (ii) and (iii), whereas it hardly depends on Φ in case (i).PACS numbers: PMID:22112300

  3. Aharonov-Bohm oscillations, quantum decoherence and amplitude modulation in mesoscopic InGaAs/InAlAs rings.

    PubMed

    Ren, S L; Heremans, J J; Gaspe, C K; Vijeyaragunathan, S; Mishima, T D; Santos, M B

    2013-10-30

    Low-temperature Aharonov-Bohm oscillations in the magnetoresistance of mesoscopic interferometric rings patterned on an InGaAs/InAlAs heterostructure are investigated for their dependence on excitation current and temperature. The rings have an average radius of 650 nm, and a lithographic arm width of 300 nm, yielding pronounced interference oscillations over a wide range of magnetic fields. Apart from a current and temperature dependence, the oscillation amplitude also shows a quasi-periodic modulation with applied magnetic field. The phase coherence length is extracted by analysis of the fundamental and higher Fourier components of the oscillations, and by direct analysis of the amplitude and its dependence on parameters. It is concluded that the Thouless energy forms the measure of excitation energies for quantum decoherence. The amplitude modulation finds an explanation in the effect of the magnetic flux threading the finite width of the interferometer arms. PMID:24096892

  4. On the Aharonov-Bohm Operators with Varying Poles: The Boundary Behavior of Eigenvalues

    NASA Astrophysics Data System (ADS)

    Noris, Benedetta; Nys, Manon; Terracini, Susanna

    2015-11-01

    We consider a magnetic Schrödinger operator with magnetic field concentrated at one point (the pole) of a domain and half integer circulation, and we focus on the behavior of Dirichlet eigenvalues as functions of the pole. Although the magnetic field vanishes almost everywhere, it is well known that it affects the operator at the spectral level (the Aharonov-Bohm effect, Phys Rev (2) 115:485-491, 1959). Moreover, the numerical computations performed in (Bonnaillie-Noël et al., Anal PDE 7(6):1365-1395, 2014; Noris and Terracini, Indiana Univ Math J 59(4):1361-1403, 2010) show a rather complex behavior of the eigenvalues as the pole varies in a planar domain. In this paper, in continuation of the analysis started in (Bonnaillie-Noël et al., Anal PDE 7(6):1365-1395, 2014; Noris and Terracini, Indiana Univ Math J 59(4):1361-1403, 2010), we analyze the relation between the variation of the eigenvalue and the nodal structure of the associated eigenfunctions. We deal with planar domains with Dirichlet boundary conditions and we focus on the case when the singular pole approaches the boundary of the domain: then, the operator loses its singular character and the k-th magnetic eigenvalue converges to that of the standard Laplacian. We can predict both the rate of convergence and whether the convergence happens from above or from below, in relation with the number of nodal lines of the k-th eigenfunction of the Laplacian. The proof relies on the variational characterization of eigenvalues, together with a detailed asymptotic analysis of the eigenfunctions, based on an Almgren-type frequency formula for magnetic eigenfunctions and on the blow-up technique.

  5. Impurity-modulated Aharonov-Bohm oscillations and intraband optical absorption in quantum dot-ring nanostructures

    NASA Astrophysics Data System (ADS)

    Barseghyan, M. G.; Manaselyan, A. Kh.; Laroze, D.; Kirakosyan, A. A.

    2016-07-01

    In this work we study the electronic states in quantum dot-ring complex nanostructures with an on-center hydrogenic impurity. The influence of the impurity on Aharonov-Bohm energy spectra oscillations and intraband optical absorption is investigated. It is shown that in the presence of a hydrogenic donor impurity the Aharonov-Bohm oscillations in quantum dot-ring structures become highly tunable. Furthermore, the presence of the impurity drastically changes the intraband absorption spectra due to the strong controllability of the electron localization type.

  6. Scattering of spin-polarized electron in an Aharonov Bohm potential

    NASA Astrophysics Data System (ADS)

    Khalilov, V. R.; Ho, Choon-Lin

    2008-05-01

    The scattering of spin-polarized electrons in an Aharonov-Bohm vector potential is considered. We solve the Pauli equation in 3 + 1 dimensions taking into account explicitly the interaction between the three-dimensional spin magnetic moment of electron and magnetic field. Expressions for the scattering amplitude and the cross section are obtained for spin-polarized electron scattered off a flux tube of small radius. It is also shown that bound electron states cannot occur in this quantum system. The scattering problem for the model of a flux tube of zero radius in the Born approximation is briefly discussed.

  7. Dephasing of electrons in the Aharonov-Bohm interferometer with a single-molecular vibrational junction.

    PubMed

    Lai, Wenxi; Xing, Yunhui; Ma, Zhongshui

    2013-05-22

    Phase relaxation of electrons transferring through an electromechanical transistor is studied using the Aharonov-Bohm interferometer. Using the quantum master equation approach, the phase properties of an electron are numerically analyzed based on the interference fringes. The coherence of the electron is partially destroyed by its scattering on excited levels of the local nanomechanical oscillator. The transmission amplitudes with respect to two adjacent mechanical vibrational levels have a phase difference of π. The character of the π phase shift depends on the oscillator frequency only and is robust over a wide range of values of the applied voltage, tunneling length and damping rate of the mechanical oscillator. PMID:23615899

  8. Aharonov-Bohm interferometer based on n -p junctions in graphene nanoribbons

    NASA Astrophysics Data System (ADS)

    Mreńca-Kolasińska, A.; Heun, S.; Szafran, B.

    2016-03-01

    We demonstrate that the phenomenon of current confinement along graphene n -p junctions at high magnetic fields can be used to form an Aharonov-Bohm interferometer. The interference system exploits a closed n -p junction that can be induced by a floating gate within the sample, and coupling of the junction currents with the edge currents in the quantum Hall regime. Operation of the device requires current splitting at the edge and the n -p junction contacts which is found for armchair ribbons at low Fermi energy.

  9. Control of the transmission phase in an asymmetric four-terminal Aharonov-Bohm interferometer

    NASA Astrophysics Data System (ADS)

    Buchholz, Sven S.; Fischer, Saskia F.; Kunze, Ulrich; Bell, Matthew; Reuter, Dirk; Wieck, Andreas D.

    2010-07-01

    Phase sensitivity and thermal dephasing in coherent electron transport in quasi-one-dimensional (1D) waveguide rings of an asymmetric four-terminal geometry are studied by magnetotransport measurements. We demonstrate the electrostatic control of the phase in Aharonov-Bohm resistance oscillations and investigate the impact of the measurement circuitry on decoherence. Phase rigidity is broken due to the ring geometry: orthogonal waveguide cross junctions and 1D leads minimize reflections and resonances between leads allowing for a continuous electron transmission phase shift. The measurement circuitry influences dephasing: thermal averaging dominates in the nonlocal measurement configuration while additional influence of potential fluctuations becomes relevant in the local configuration.

  10. Magnetic-field-tuned Aharonov-Bohm oscillations and evidence for non-Abelian anyons at ν = 5/2.

    PubMed

    Willett, R L; Nayak, C; Shtengel, K; Pfeiffer, L N; West, K W

    2013-11-01

    We show that the resistance of the ν = 5/2 quantum Hall state, confined to an interferometer, oscillates with the magnetic field consistent with an Ising-type non-Abelian state. In three quantum Hall interferometers of different sizes, resistance oscillations at ν = 7/3 and integer filling factors have the magnetic field period expected if the number of quasiparticles contained within the interferometer changes so as to keep the area and the total charge within the interferometer constant. Under these conditions, an Abelian state such as the (3, 3, 1) state would show oscillations with the same period as at an integer quantum Hall state. However, in an Ising-type non-Abelian state there would be a rapid oscillation associated with the "even-odd effect" and a slower one associated with the accumulated Abelian phase due to both the Aharonov-Bohm effect and the Abelian part of the quasiparticle braiding statistics. Our measurements at ν = 5/2 are consistent with the latter. PMID:24237543

  11. Aharonov-Bohm effect on Aharonov-Casher scattering

    NASA Astrophysics Data System (ADS)

    Lin, Qiong-Gui

    2010-01-01

    The scattering of relativistic spin-1/2 neutral particles with a magnetic dipole moment by a long straight charged line and a magnetic flux line at the same position is studied. The scattering cross sections for unpolarized and polarized particles are obtained by solving the Dirac-Pauli equation. The results are in general the same as those for pure Aharonov-Casher scattering (by the charged line alone) as expected. However, in special cases when the incident energy, the line charge density, and the magnetic flux satisfy some relations, the cross section for polarized particles is dramatically changed. Relations between the polarization of incident particles and that of scattered ones are presented, both in the full relativistic case and the nonrelativistic limit. The characteristic difference between the general and special cases lies in the backward direction: in the general cases the incident particles are simply bounced while in the special cases their polarization is turned over simultaneously. For pure Aharonov-Casher scattering there exist cases where the helicities of all scattered particles are reversed. This seems to be remarkable but appears unnoticed previously. Two mathematical approaches are employed to deal with the singularity of the electric and magnetic field and it turns out that the physical results are essentially the same.

  12. Aharonov-Bohm oscillations in Dirac semimetal Cd3As2 nanowires

    NASA Astrophysics Data System (ADS)

    Wang, Li-Xian; Li, Cai-Zhen; Yu, Da-Peng; Liao, Zhi-Min

    2016-02-01

    Three-dimensional Dirac semimetals, three-dimensional analogues of graphene, are unusual quantum materials with massless Dirac fermions, which can be further converted to Weyl fermions by breaking time reversal or inversion symmetry. Topological surface states with Fermi arcs are predicted on the surface and have been observed by angle-resolved photoemission spectroscopy experiments. Although the exotic transport properties of the bulk Dirac cones have been demonstrated, it is still a challenge to reveal the surface states via transport measurements due to the highly conductive bulk states. Here, we show Aharonov-Bohm oscillations in individual single-crystal Cd3As2 nanowires with low carrier concentration and large surface-to-volume ratio, providing transport evidence of the surface state in three-dimensional Dirac semimetals. Moreover, the quantum transport can be modulated by tuning the Fermi level using a gate voltage, enabling a deeper understanding of the rich physics residing in Dirac semimetals.

  13. Transmission through a quantum dot molecule embedded in an Aharonov-Bohm interferometer.

    PubMed

    Lovey, Daniel A; Gomez, Sergio S; Romero, Rodolfo H

    2011-10-26

    We study theoretically the transmission through a quantum dot molecule embedded in the arms of an Aharonov-Bohm four quantum dot ring threaded by a magnetic flux. The tunable molecular coupling provides a transmission pathway between the interferometer arms in addition to those along the arms. From a decomposition of the transmission in terms of contributions from paths, we show that antiresonances in the transmission arise from the interference of the self-energy along different paths and that application of a magnetic flux can produce the suppression of such antiresonances. The occurrence of a period of twice the quantum of flux arises at the opening of the transmission pathway through the dot molecule. Two different connections of the device to the leads are considered and their spectra of conductance are compared as a function of the tunable parameters of the model. PMID:21970845

  14. Topological phases reviewed: The Aharonov Bohm, Aharonov Casher, and He McKellar Wilkens phases

    SciTech Connect

    McKellar, B. H. J.; He, X-G.; Klein, A. G.

    2014-03-05

    There are three topological phases related to electromagnetic interactions in quantum mechanics: 1. The Aharonov Bohm phase acquired when a charged particle encircles a magnetic field but travels through a field free region. 2. The Aharonov Casher phase acquired when a magnetic dipole encircles electric charges but travels through a charge free region. 3. The He McKellar Wilkens phase acquired when an electric dipole encircles magnetic charges but travels through a charge free region. We review the conditions under which these phases are indeed topological and their experimental realisation. Because the He McKellar Wilkens phase has been recently observed we pay particular attention to how the basic concept of 'an electric dipole encircles magnetic charges' was realised experimentally, and discuss possible future experimental realisations.

  15. Aharonov-Bohm oscillations in Dirac semimetal Cd3As2 nanowires.

    PubMed

    Wang, Li-Xian; Li, Cai-Zhen; Yu, Da-Peng; Liao, Zhi-Min

    2016-01-01

    Three-dimensional Dirac semimetals, three-dimensional analogues of graphene, are unusual quantum materials with massless Dirac fermions, which can be further converted to Weyl fermions by breaking time reversal or inversion symmetry. Topological surface states with Fermi arcs are predicted on the surface and have been observed by angle-resolved photoemission spectroscopy experiments. Although the exotic transport properties of the bulk Dirac cones have been demonstrated, it is still a challenge to reveal the surface states via transport measurements due to the highly conductive bulk states. Here, we show Aharonov-Bohm oscillations in individual single-crystal Cd3As2 nanowires with low carrier concentration and large surface-to-volume ratio, providing transport evidence of the surface state in three-dimensional Dirac semimetals. Moreover, the quantum transport can be modulated by tuning the Fermi level using a gate voltage, enabling a deeper understanding of the rich physics residing in Dirac semimetals. PMID:26902716

  16. Observation of Aharonov-Bohm and Al'tshuler-Aronov-Spivak oscillations in the background of universal conductance fluctuations in silicon nanowires

    NASA Astrophysics Data System (ADS)

    Mtsuko, Davie; Aslan, Tahir; Ncube, Siphephile; Coleman, Christopher; Wamwangi, Daniel; Bhattacharyya, Somnath

    2016-02-01

    Magnetoresistance (MR) oscillations of multiple periodicities are recorded in singly connected silicon nanowires of diameter ≈50 \\text{nm} . At 100 K we observe oscillations of periodicity ≈1.78 \\text{T} and 0.444 T corresponding to h/e and h/4e Aharonov-Bohm (AB) oscillations, whereas at 10 K we record periodicities of 0.98 T, 0.49 T and 0.25 T corresponding to h/e, h/2e (Al'tshuler-Aronov-Spivak (AAS)) and h/4e oscillations. At 2.5 K we find magnetoresistance oscillations with multiple periodicities of 1.3 T, 0.52 T, and 0.325 T corresponding to AB and AAS oscillations. The h/2e and h/4e peaks can be attributed to the interference of time-reversed paths originating from the core orbits that scatter coherently on the surface of the nanowires multiple times. We also observed 20 mT and 60 mT oscillations of small amplitude superimposed on a quasi-periodic background which we attribute to the quantum interference of special surface states associated with skipping orbits that propagate quasi-ballistically. The aperiodic fluctuations in the MR at all temperatures are universal conductance fluctuations (UCF) originating from randomly spaced impurity scattering in the core of the nanowire.

  17. Tunable spin-dependent Andreev reflection in a four-terminal Aharonov-Bohm interferometer with coherent indirect coupling and Rashba spin-orbit interaction.

    PubMed

    Bai, Long; Zhang, Rong; Duan, Chen-Long

    2012-01-01

    : Using the nonequilibrium Green's function method, we theoretically study the Andreev reflection(AR) in a four-terminal Aharonov-Bohm interferometer containing a coupled double quantum dot with the Rashba spin-orbit interaction (RSOI) and the coherent indirect coupling via two ferromagnetic leads. When two ferromagnetic electrodes are in the parallel configuration, the spin-up conductance is equal to the spin-down conductance due to the absence of the RSOI. However, for the antiparallel alignment, the spin-polarized AR occurs resulting from the crossed AR (CAR) and the RSOI. The effects of the coherent indirect coupling, RSOI, and magnetic flux on the Andreev-reflected tunneling magnetoresistance are analyzed at length. The spin-related current is calculated, and a distinct swap effect emerges. Furthermore, the pure spin current can be generated due to the CAR when two ferromagnets become two half metals. It is found that the strong RSOI and the large indirect coupling are in favor of the CAR and the production of the strong spin current. The properties of the spin-related current are tunable in terms of the external parameters. Our results offer new ways to manipulate the spin-dependent transport. PMID:23228047

  18. Quantum geometric phase in Majorana's stellar representation: mapping onto a many-body Aharonov-Bohm phase.

    PubMed

    Bruno, Patrick

    2012-06-15

    The (Berry-Aharonov-Anandan) geometric phase acquired during a cyclic quantum evolution of finite-dimensional quantum systems is studied. It is shown that a pure quantum state in a (2J+1)-dimensional Hilbert space (or, equivalently, of a spin-J system) can be mapped onto the partition function of a gas of independent Dirac strings moving on a sphere and subject to the Coulomb repulsion of 2J fixed test charges (the Majorana stars) characterizing the quantum state. The geometric phase may be viewed as the Aharonov-Bohm phase acquired by the Majorana stars as they move through the gas of Dirac strings. Expressions for the geometric connection and curvature, for the metric tensor, as well as for the multipole moments (dipole, quadrupole, etc.), are given in terms of the Majorana stars. Finally, the geometric formulation of the quantum dynamics is presented and its application to systems with exotic ordering such as spin nematics is outlined. PMID:23004240

  19. Single-Slit Electron Diffraction with Aharonov-Bohm Phase: Feynman's Thought Experiment with Quantum Point Contacts

    NASA Astrophysics Data System (ADS)

    Khatua, Pradip; Bansal, Bhavtosh; Shahar, Dan

    2014-01-01

    In a "thought experiment," now a classic in physics pedagogy, Feynman visualizes Young's double-slit interference experiment with electrons in magnetic field. He shows that the addition of an Aharonov-Bohm phase is equivalent to shifting the zero-field wave interference pattern by an angle expected from the Lorentz force calculation for classical particles. We have performed this experiment with one slit, instead of two, where ballistic electrons within two-dimensional electron gas diffract through a small orifice formed by a quantum point contact (QPC). As the QPC width is comparable to the electron wavelength, the observed intensity profile is further modulated by the transverse waveguide modes present at the injector QPC. Our experiments open the way to realizing diffraction-based ideas in mesoscopic physics.

  20. Reduction by symmetries in singular quantum-mechanical problems: General scheme and application to Aharonov-Bohm model

    SciTech Connect

    Smirnov, A. G.

    2015-12-15

    We develop a general technique for finding self-adjoint extensions of a symmetric operator that respects a given set of its symmetries. Problems of this type naturally arise when considering two- and three-dimensional Schrödinger operators with singular potentials. The approach is based on constructing a unitary transformation diagonalizing the symmetries and reducing the initial operator to the direct integral of a suitable family of partial operators. We prove that symmetry preserving self-adjoint extensions of the initial operator are in a one-to-one correspondence with measurable families of self-adjoint extensions of partial operators obtained by reduction. The general scheme is applied to the three-dimensional Aharonov-Bohm Hamiltonian describing the electron in the magnetic field of an infinitely thin solenoid. We construct all self-adjoint extensions of this Hamiltonian, invariant under translations along the solenoid and rotations around it, and explicitly find their eigenfunction expansions.

  1. Quantum motion of a point particle in the presence of the Aharonov-Bohm potential in curved space

    NASA Astrophysics Data System (ADS)

    Silva, Edilberto O.; Ulhoa, Sérgio C.; Andrade, Fabiano M.; Filgueiras, Cleverson; Amorim, R. G. G.

    2015-11-01

    The nonrelativistic quantum dynamics of a spinless charged particle in the presence of the Aharonov-Bohm potential in curved space is considered. We chose the surface as being a cone defined by a line element in polar coordinates. The geometry of this line element establishes that the motion of the particle can occur on the surface of a cone or an anti-cone. As a consequence of the nontrivial topology of the cone and also because of two-dimensional confinement, the geometric potential should be taken into account. At first, we establish the conditions for the particle describing a circular path in such a context. Because of the presence of the geometric potential, which contains a singular term, we use the self-adjoint extension method in order to describe the dynamics in all space including the singularity. Expressions are obtained for the bound state energies and wave functions.

  2. Improving the efficiency of hierarchical equations of motion approach and application to coherent dynamics in Aharonov-Bohm interferometers.

    PubMed

    Hou, Dong; Wang, Shikuan; Wang, Rulin; Ye, LvZhou; Xu, RuiXue; Zheng, Xiao; Yan, YiJing

    2015-03-14

    Several recent advancements for the hierarchical equations of motion (HEOM) approach are reported. First, we propose an a priori estimate for the optimal number of basis functions for the reservoir memory decomposition. Second, we make use of the sparsity of auxiliary density operators (ADOs) and propose two ansatzs to screen out all the intrinsic zero ADO elements. Third, we propose a new truncation scheme by utilizing the time derivatives of higher-tier ADOs. These novel techniques greatly reduce the memory cost of the HEOM approach, and thus enhance its efficiency and applicability. The improved HEOM approach is applied to simulate the coherent dynamics of Aharonov-Bohm double quantum dot interferometers. Quantitatively accurate dynamics is obtained for both noninteracting and interacting quantum dots. The crucial role of the quantum phase for the magnitude of quantum coherence and quantum entanglement is revealed. PMID:25770531

  3. Reduction by symmetries in singular quantum-mechanical problems: General scheme and application to Aharonov-Bohm model

    NASA Astrophysics Data System (ADS)

    Smirnov, A. G.

    2015-12-01

    We develop a general technique for finding self-adjoint extensions of a symmetric operator that respects a given set of its symmetries. Problems of this type naturally arise when considering two- and three-dimensional Schrödinger operators with singular potentials. The approach is based on constructing a unitary transformation diagonalizing the symmetries and reducing the initial operator to the direct integral of a suitable family of partial operators. We prove that symmetry preserving self-adjoint extensions of the initial operator are in a one-to-one correspondence with measurable families of self-adjoint extensions of partial operators obtained by reduction. The general scheme is applied to the three-dimensional Aharonov-Bohm Hamiltonian describing the electron in the magnetic field of an infinitely thin solenoid. We construct all self-adjoint extensions of this Hamiltonian, invariant under translations along the solenoid and rotations around it, and explicitly find their eigenfunction expansions.

  4. Spin-dependent quantum interference in Aharonov-Bohm ring embedded with two double-quantum-dot molecules.

    PubMed

    Wang, Xiaofei; Liu, Xiaojie; Zhao, Xueyang; Yin, Haitao; Wan, Weilong; Feng, Li

    2014-03-01

    The spin polarized transport properties through an Aharonov-Bohm ring embedded with a double quantum dot-molecule in each arm with Rashba spin-orbit (RSO) interaction is theoretically studied in the framework of the equation of motion of Green's function. Based on molecular state representation, the anti-resonance phenomenon in the conductance spectrum is readily explained. We found that the position of antiresonant peaks in conductance spectrum is determined by the interdot coupling strengths. Moreover, the magnitude of conductance of each spin component can be manipulated by the Rashba spin orbit interaction strength. Especially only one spin component electron can be allowed to transport through this structure by modulating the strength of RSO interaction properly. PMID:24745284

  5. Single-slit electron diffraction with Aharonov-Bohm phase: Feynman's thought experiment with quantum point contacts.

    PubMed

    Khatua, Pradip; Bansal, Bhavtosh; Shahar, Dan

    2014-01-10

    In a "thought experiment," now a classic in physics pedagogy, Feynman visualizes Young's double-slit interference experiment with electrons in magnetic field. He shows that the addition of an Aharonov-Bohm phase is equivalent to shifting the zero-field wave interference pattern by an angle expected from the Lorentz force calculation for classical particles. We have performed this experiment with one slit, instead of two, where ballistic electrons within two-dimensional electron gas diffract through a small orifice formed by a quantum point contact (QPC). As the QPC width is comparable to the electron wavelength, the observed intensity profile is further modulated by the transverse waveguide modes present at the injector QPC. Our experiments open the way to realizing diffraction-based ideas in mesoscopic physics. PMID:24483873

  6. Spin polarized bound states in the continuum in open Aharonov-Bohm rings with the Rashba spin-orbit interaction.

    PubMed

    Bulgakov, Evgeny N; Sadreev, Almas F

    2016-07-01

    We consider the trapping of electrons with a definite spin polarization by bound states in the continuum (BSC) in the open Aharonov-Bohm rings in the presence of the Rashba spin-orbit interaction (RSOI). Neglecting the Zeeman term we show the existence of BSCs in the one-dimensional ring when the eigenstates of the closed ring are doubly degenerate. With account of the Zeeman term BSCs occur only at the points of threefold degeneracy. The BSCs are found in the parametric space of flux and RSOI strength in close pairs with opposite spin polarization. Thereby the spin polarization of electrons transmitted through the ring can be altered by minor variation of magnetic or electric field at the vicinity of these pairs. Numerical simulations of the two-dimensional open ring show similar results for the BSCs. Encircling the BSC points in the parametric space of the flux and the RSOI constant gives rise to a geometric phase. PMID:27165662

  7. An experimental proposal to test the physical effect of the vector potential.

    PubMed

    Wang, Rui-Feng

    2016-01-01

    There are two interpretations of the Aharonov-Bohm (A-B) effect. One interpretation asserts that the A-B effect demonstrates that the vector potential is a physical reality that can result in the phase shift of a moving charge in quantum mechanics. The other interpretation asserts that the phase shift of the moving charge results from the interaction energy between the electromagnetic field of the moving charge and external electromagnetic fields. This paper briefly reviews these two interpretations and analyzes their differences. In addition, a new experimental scheme is proposed to determine which interpretation is correct. PMID:26822526

  8. An experimental proposal to test the physical effect of the vector potential

    NASA Astrophysics Data System (ADS)

    Wang, Rui-Feng

    2016-01-01

    There are two interpretations of the Aharonov-Bohm (A-B) effect. One interpretation asserts that the A-B effect demonstrates that the vector potential is a physical reality that can result in the phase shift of a moving charge in quantum mechanics. The other interpretation asserts that the phase shift of the moving charge results from the interaction energy between the electromagnetic field of the moving charge and external electromagnetic fields. This paper briefly reviews these two interpretations and analyzes their differences. In addition, a new experimental scheme is proposed to determine which interpretation is correct.

  9. Supercurrent and multiple singlet-doublet phase transitions of a quantum dot Josephson junction inside an Aharonov-Bohm ring

    NASA Astrophysics Data System (ADS)

    Karrasch, C.; Meden, V.

    2009-01-01

    We study a quantum dot Josephson junction inside an Aharonov-Bohm environment. The geometry is modeled by an Anderson impurity coupled to two directly linked BCS leads. We illustrate that the well-established picture of the low-energy physics being governed by an interplay of two distinct (singlet and doublet) phases is still valid for this interferometric setup. The phase boundary depends, however, nonmonotonically on the coupling strength between the superconductors, causing the system to exhibit re-entrance behavior and multiple phase transitions. We compute the zero-temperature Josephson current and demonstrate that it can become negative in the singlet phase by virtue of the Coulomb interaction U . As a starting point, the limit of large superconducting energy gaps Δ=∞ is solved analytically. In order to tackle arbitrary Δ<∞ and U>0 , we employ a truncated functional renormalization-group scheme which was previously demonstrated to give quantitatively reliable results for the quantum dot Josephson problem.

  10. Exciton storage in type-II quantum dots using the optical Aharonov-Bohm effect

    SciTech Connect

    Climente, Juan I.; Planelles, Josep

    2014-05-12

    We investigate the bright-to-dark exciton conversion efficiency in type-II quantum dots subject to a perpendicular magnetic field. To this end, we take the exciton storage protocol recently proposed by Simonin and co-workers [Phys. Rev. B 89, 075304 (2014)] and simulate its coherent dynamics. We confirm the storage is efficient in perfectly circular structures subject to weak external electric fields, where adiabatic evolution is dominant. In practice, however, the efficiency rapidly degrades with symmetry lowering. Besides, the use of excited states is likely unfeasible owing to the fast decay rates. We then propose an adaptation of the protocol which does not suffer from these limitations.

  11. Comment on "Role of potentials in the Aharonov-Bohm effect"

    NASA Astrophysics Data System (ADS)

    Aharonov, Yakir; Cohen, Eliahu; Rohrlich, Daniel

    2015-08-01

    Are the electromagnetic scalar and vector potentials dispensable? Vaidman [Phys. Rev. A 86, 040101(R) (2012)], 10.1103/PhysRevA.86.040101 has suggested that local interactions of gauge-invariant quantities, e.g., magnetic torques, suffice for the description of all quantum electromagnetic phenomena. We analyze six thought experiments that challenge this suggestion. All of them have explanations in terms of local interactions of gauge-dependent quantities, and, in addition, some have explanations in terms of nonlocal interactions of gauge-invariant quantities. We claim, however, that two of our examples have no gauge-invariant formal description and that, in general, no local description can dispense with electromagnetic potentials.

  12. Single electron bipolar conductance switch driven by the molecular Aharonov-Bohm effect.

    PubMed

    Lee, Joonhee; Tallarida, Nicholas; Rios, Laura; Perdue, Shawn M; Apkarian, Vartkess Ara

    2014-06-24

    We demonstrate a conductance switch controlled by the spin-vibronic density of an odd electron on a single molecule. The junction current is modulated by the spin-flip bistability of the electron. Functional images are provided as wiring diagrams for control of the switch's frequency, amplitude, polarity, and duty-cycle. The principle of operation relies on the quantum mechanical phase associated with the adiabatic circulation of a spin-aligned electron around a conical intersection. The functional images quantify the governing vibronic Hamiltonian. PMID:24824563

  13. Aharonov-Bohm Beats in Excitonic Luminescence from Quantum Rings and Type-II Quantum Dots

    NASA Astrophysics Data System (ADS)

    Dias da Silva, Luis; Shahbazyan, Tigran

    2005-03-01

    We study the absorption spectrum of neutral magnetoexcitons confined in ring-like structures. Despite their neutral character, excitons exhibit strong modulation effects on the energy and oscillator strength in the presence of magnetic fields [1] that have been recently observed [2]. We calculate the absorption coefficient α for neutral excitons confined in circular ring geometries with radii Re for electrons and Rh for holes. A particularly interesting situation comes about when Re!=Rh and a net radial charge polarization arises. In this case, we consider an attractive Coulomb interaction proportional to (Re- Rh)-1 and the excitonic absorption peak shows oscillatory behavior as function of the applied magnetic field both in position and amplitude. Such oscillations strongly depend on the dipole moment P=e(Rh-Re) of the exciton and on the dielectric constant of the system. Such intensity changes could in principle be experimentally observed with single dot spectroscopy in quantum rings [3]. Supported by the NSF-IMC and NSF-RUI [1] A.O. Govorov et al. Phys. Rev. B 66 081309 (2002); A.O. Govorov et al. Physica E 13, 297 (2002). [2] E. Ribeiro et al. Phys Rev. Lett. 92 126402 (2004). [3] R.J. Warburton et al. Nature 405 (6789) 926 (2000).

  14. An "unreasonable effectiveness" of Hilbert transform for the transition phase behavior in an Aharonov-Bohm two-path interferometer

    NASA Astrophysics Data System (ADS)

    Englman, R.

    2016-08-01

    The recent phase shift data of Takada et al. (Phys. Rev. Lett. 113 (2014) 126601) for a two level system are reconstructed from their current intensity curves by the method of Hilbert transform, for which the underlying Physics is the principle of causality. An introductory algebraic model illustrates pedagogically the working of the method and leads to newly derived relationships involving phenomenological parameters, in particular for the sign of the phase slope between the resonance peaks. While the parametrization of the experimental current intensity data in terms of a few model parameters shows only a qualitative agreement for the phase shift, due to the strong impact of small, detailed variations in the experimental intensity curve on the phase behavior, the numerical Hilbert transform yields a satisfactory reproduction of the phase.

  15. Quantum Effects of Electric Fields and Potentials on Electron Motion: An Introduction to Theoretical and Practical Aspects

    ERIC Educational Resources Information Center

    Matteucci, G.

    2007-01-01

    In the so-called electric Aharonov-Bohm effect, a quantum interference pattern shift is produced when electrons move in an electric field free region but, at the same time, in the presence of a time-dependent electric potential. Analogous fringe shifts are observed in interference experiments where electrons, travelling through an electrostatic…

  16. The Aharanov-Bohm effect, magnetic monopoles and reversal in spin-ice lattices.

    PubMed

    Pollard, Shawn D; Zhu, Yimei

    2013-06-01

    The proof of the Aharonov-Bohm (AB) effect has been one of the most important experiments of the last century and used as essential evidence for the theory of gauge fields. In this article, we look at its fundamental relation to the Dirac monopole and string. Despite the Dirac string being invisible to the AB effect, it can be used to study emergent quasiparticles in condensed matter settings that behave similar to the fundamental monopoles and strings between them. We utilize phase-imaging method based on the AB effect to study the ordering in a one-model system - that of frustrated spin ice - to understand the ordering processes that occur during a magnetic field reversal cycle. The reversal is linked to the propagation of monopole defects linked by flux channels, reminiscent of Dirac strings. Monopole interactions govern the defect densities within the lattice. Furthermore, we exploit these interactions to propose a new ordering method in which high degrees of ground-state ordering can be achieved in a frustrated system. PMID:23549453

  17. Effects of lateral asymmetry on electronic structure of strained semiconductor nanorings in a magnetic field

    NASA Astrophysics Data System (ADS)

    Milošević, M. M.; Tadić, M.; Peeters, F. M.

    2008-11-01

    The influence of lateral asymmetry on the electronic structure and optical transitions in elliptical strained InAs nanorings is analyzed in the presence of a perpendicular magnetic field. Two-dimensional rings are assumed to have elliptical inner and outer boundaries oriented in mutually orthogonal directions. The influence of the eccentricity of the ring on the energy levels is analyzed. For large eccentricity of the ring, we do not find any Aharonov-Bohm effect, in contrast to circular rings. Rather, the single-particle states of the electrons and the holes are localized as in two laterally coupled quantum dots formed in the lobes of the nanoring. Our work indicates that the control of shape is important for the existence of the Aharonov-Bohm effect in semiconductor nanorings.

  18. Effects of lateral asymmetry on electronic structure of strained semiconductor nanorings in a magnetic field.

    PubMed

    Milošević, M M; Tadić, M; Peeters, F M

    2008-11-12

    The influence of lateral asymmetry on the electronic structure and optical transitions in elliptical strained InAs nanorings is analyzed in the presence of a perpendicular magnetic field. Two-dimensional rings are assumed to have elliptical inner and outer boundaries oriented in mutually orthogonal directions. The influence of the eccentricity of the ring on the energy levels is analyzed. For large eccentricity of the ring, we do not find any Aharonov-Bohm effect, in contrast to circular rings. Rather, the single-particle states of the electrons and the holes are localized as in two laterally coupled quantum dots formed in the lobes of the nanoring. Our work indicates that the control of shape is important for the existence of the Aharonov-Bohm effect in semiconductor nanorings. PMID:21832775

  19. Topological insulator Bi2Te3 nanowire field effect devices

    NASA Astrophysics Data System (ADS)

    Jauregui, Luis A.; Zhang, Genqiang; Wu, Yue; Chen, Yong P.

    2012-02-01

    Bismuth telluride (Bi2Te3) has been studied extensively as one of the best thermoelectric materials and recently shown to be a prototype topological insulator with nontrivial conducting surface states. We have grown Bi2Te3 nanowires by a two-step solution phase reaction and characterized their material and structural properties by XRD, TEM, XPS and EDS. We fabricate both backgated (on SiO2/Si) and top-gated (with ALD high-k gate dielectric such as Al2O3 or HfO2) field effect devices on such nanowires with diameters ˜50nm. Ambipolar field effect and a resistance modulation of up to 600% at low temperatures have been observed. The 4-terminal resistance shows insulating behavior (increasing with decreasing temperature) from 300 K to 50K, then saturates in a plateau for temperatures below 50K, consistent with the presence of metallic surface state. Aharonov--Bohm (AB) oscillations are observed in the magneto-resistance with a magnetic field parallel to the nanowire, providing further evidence of the presence of surface state conduction Finally, a prominent weak anti-localization (WAL) feature that weakens with increasing magnetic field and/or temperature is observed in the magneto-resistance with a magnetic field perpendicular to the nanowire.

  20. Fano-Rashba effect in thermoelectricity of a double quantum dot molecular junction.

    PubMed

    Liu, Ys; Hong, Xk; Feng, Jf; Yang, Xf

    2011-01-01

    We examine the relation between the phase-coherent processes and spin-dependent thermoelectric effects in an Aharonov-Bohm (AB) interferometer with a Rashba quantum dot (QD) in each of its arm by using the Green's function formalism and equation of motion (EOM) technique. Due to the interplay between quantum destructive interference and Rashba spin-orbit interaction (RSOI) in each QD, an asymmetrical transmission node splits into two spin-dependent asymmetrical transmission nodes in the transmission spectrum and, as a consequence, results in the enhancement of the spin-dependent thermoelectric effects near the spin-dependent asymmetrical transmission nodes. We also examine the evolution of spin-dependent thermoelectric effects from a symmetrical parallel geometry to a configuration in series. It is found that the spin-dependent thermoelectric effects can be enhanced by controlling the dot-electrode coupling strength. The simple analytical expressions are also derived to support our numerical results.PACS numbers: 73.63.Kv; 71.70.Ej; 72.20.Pa. PMID:22151740

  1. Quantum transport in topological insulator nanoribbon field effect and Josephson devices

    NASA Astrophysics Data System (ADS)

    Kayyalha, Morteza; Jauregui, Luis; Kazakov, Aleksander; Pettes, Michael; Miotkowski, Ireneusz; Shi, Li; Rokhinson, Leonid; Chen, Yong

    The spin-helical topological surface states (TSS) of topological insulators have attracted great attention in the past few years as an excellent platform to study topological transport and other exotic physics such as Majorana fermions. Here we present experiments studying quantum transport of TSS in topological insulator nanoribbon (TINR) field effect devices with normal as well as superconducting contacts. In Bi2Te3 NRs with normal contacts, we observe that the conductance vs. axial magnetic field exhibits Aharonov-Bohm (AB) oscillations with an alternating phase of zero and π, depending periodically on the Fermi momentum kF tuned by an applied back-gate voltage, consistent with the 1D sub-band structure formed by circumferentially quantized TSS. We also investigated the Josephson effects in BiSbTeSe2 TINRs with superconducting Nb contacts. We measured the gate voltage and temperature dependence of the supercurrent and multiple Andreev reflections (MAR), to probe phase coherent transport via TSS

  2. Transport measurements of the topological surface states in Bi2Te3 nanoribbon field effect devices

    NASA Astrophysics Data System (ADS)

    Jauregui, Luis A.; Pettes, Michael T.; Shi, Li; Rokhinson, Leonid P.; Chen, Yong P.

    2013-03-01

    We have grown nanoribbons (NRs) of Bi2Te3, a prototype topological insulator, by CVD and characterized them by TEM, Raman Spectroscopy and EDS. We fabricate backgated field effect devices where the chemical potential can be tuned and ambipolar field effect has been observed. The as-grown NRs are n-type and the 4-terminal resistance (R4p) versus temperature (T) shows a metallic behavior. Applying a sufficiently negative Vg, the R4p vs T displays an insulating behavior that saturates in a plateau at T < 100K, suggesting a metallic surface conduction dominant at low temperatures. Aharonov-Bohm (AB) oscillations of surface conducting carriers are observed in the magneto-resistance (MR) with a magnetic (B) field parallel to the NR axis. We have also measured the Shubnikov de Haas (SdH) oscillations with the B-field perpendicular to the NR axis at different carrier densities (n). The extrapolated Landau level crossing at 1/B = 0 is 0.5 and the extracted cyclotron mass from the T-dependence of the SdH oscillations is proportional to √{ n}, providing direct evidence of the Dirac fermion nature of the topological surface state. Gate-tunable weak anti-localization is observed and the extracted number of decoupled coherent conduction channels is 2 at the charge neutrality point.

  3. Magnetic Flux Effect on a Kondo-Induced Electric Polarization in a Triangular Triple Quantum Dot

    NASA Astrophysics Data System (ADS)

    Koga, Mikito; Matsumoto, Masashige; Kusunose, Hiroaki

    2014-08-01

    A magnetic flux effect is studied theoretically on an electric polarization induced by the Kondo effect in a triangular triple-quantum-dot system, where one of the three dots is connected to a metallic lead. This electric polarization exhibits an Aharonov-Bohm oscillation as a function of the magnetic flux penetrating through the triangular loop. The numerical renormalization group analysis reveals how the oscillation pattern depends on the Kondo coupling of a local spin with lead electrons, which is sensitive to the point contact with the lead. It provides an experimental implication that the Kondo effect is the origin of the emergent electric polarization.

  4. On the effects of a screw dislocation and a linear potential on the harmonic oscillator

    NASA Astrophysics Data System (ADS)

    Bueno, M. J.; Furtado, C.; Bakke, K.

    2016-09-01

    Quantum effects on the harmonic oscillator due to the presence of a linear scalar potential and a screw dislocation are investigated. By searching for bound states solutions, it is shown that an Aharonov-Bohm-type effect for bound states and a restriction of the values of the angular frequency of the harmonic oscillator can be obtained, where the allowed values are determined by the topology of the screw dislocation and the quantum numbers associated with the radial modes and the angular momentum. As particular cases, the angular frequency and the energy levels associated with the ground state and the first excited state of the system are obtained.

  5. Two Approaches to Fractional Statistics in the Quantum Hall Effect: Idealizations and the Curious Case of the Anyon

    NASA Astrophysics Data System (ADS)

    Shech, Elay

    2015-09-01

    This paper looks at the nature of idealizations and representational structures appealed to in the context of the fractional quantum Hall effect, specifically, with respect to the emergence of anyons and fractional statistics. Drawing on an analogy with the Aharonov-Bohm effect, it is suggested that the standard approach to the effects—(what we may call) the topological approach to fractional statistics—relies essentially on problematic idealizations that need to be revised in order for the theory to be explanatory. An alternative geometric approach is outlined and endorsed. Roles for idealizations in science, as well as consequences for the debate revolving around so-called essential idealizations, are discussed.

  6. Effect of morphology on spectral properties of magneto-trion X+ in vertically coupled type II quantum dots

    NASA Astrophysics Data System (ADS)

    Horta-Piñeres, Sindi; Elizabeth Escorcia-Salas, G.; Mikhailov, I. D.; Sierra-Ortega, J.

    2014-11-01

    The energy spectrum of a positively charged exciton confined in vertically coupled type II quantum dots with different morphologies in the presence of the external magnetic field is studied. The effect of the quantum dot morphology on the curves of the lowest energy levels as functions of the magnetic field is analyzed. It is shown that a strong correlation presented in this system generates the Aharonov-Bohm oscillations of the lower energy levels similar to those in wide quantum ring. The novel curves of the trion energies dependences on the external magnetic field for the disk-like, lens-like, and cone-like structures are presented.

  7. Temperature and magnetic field effects on electron transport through DNA molecules in a two-dimensional four-channel system.

    PubMed

    Joe, Yong S; Lee, Sun H; Hedin, Eric R; Kim, Young D

    2013-06-01

    We utilize a two-dimensional four-channel DNA model, with a tight-binding (TB) Hamiltonian, and investigate the temperature and the magnetic field dependence of the transport behavior of a short DNA molecule. Random variation of the hopping integrals due to the thermal structural disorder, which partially destroy phase coherence of electrons and reduce quantum interference, leads to a reduction of the localization length and causes suppressed overall transmission. We also incorporate a variation of magnetic field flux density into the hopping integrals as a phase factor and observe Aharonov-Bohm (AB) oscillations in the transmission. It is shown that for non-zero magnetic flux, the transmission zero leaves the real-energy axis and moves up into the complex-energy plane. We also point out that the hydrogen bonds between the base pair with flux variations play a role to determine the periodicity of AB oscillations in the transmission. PMID:23862423

  8. Aharonov-Bohm phase in high density quark matter

    NASA Astrophysics Data System (ADS)

    Chatterjee, Chandrasekhar; Nitta, Muneto

    2016-03-01

    Stable non-Abelian vortices, which are color magnetic flux tubes as well as superfluid vortices, are present in the color-flavor locked phase of dense quark matter with diquark condensations. We calculate the Aharanov-Bohm phases of charged particles, that is, electrons, muons, and color-flavor locked mesons made of tetraquarks around a non-Abelian vortex.

  9. Topological Charge Screening in Disordered Aharonov-Bohm Wavefunctions

    NASA Astrophysics Data System (ADS)

    Houston, Alexander; Hannay, John; Taylor, Alexander; Dennis, Mark

    Free electrical charges are typically subject to screening relations. For example, in ionic fluids and Coulomb gases there is screening (both global and local) of the electrical charges, described by the first and second Stillinger-Lovett sum rules. A topological analogy governs the statistical behaviour of the nodal points in Gaussian random superpositions of plane waves. These nodal points are integer topological charges, i.e. vortices and antivortices of the complex wavefunction, whose sign is that of the phase circulation. Such superpositions are known to model high energy eigenfunctions in the presence of wave chaos, and display topological charge screening in the bulk. We investigate how these screening relations are affected by the introduction of a magnetic flux line, which may be fractional in strength. We find that the global screening relation is broken, with the average total topological charge of the vortices given by the flux strength, and that the local screening of the flux itself shows unexpected features.

  10. Uniform asymptotic formula for the Aharonov Bohm wavefield

    NASA Astrophysics Data System (ADS)

    Hannay, J. H.

    2016-06-01

    A uniform asymptotic formula for the Aharonov–Bohm wavefield (that of a plane quantum wave scattered by a thin straight solenoid) far away from the solenoid is obtained in a direct way. Actually quite good accuracy is achieved even down to one wavelength away. The error is numerically of order radius^(‑3/2) for all values of polar angle, including directly forwards. Several previous formulas, uniform and otherwise, for the far field limit exist in the literature. All contain the essential ingredient: the Fresnel integral (complex error function), but ordinarily the error in these formulas is of order radius^(‑1/2) in the forwards direction where the Fresnel contribution is most important.

  11. Impurity effects on energy levels and far-infrared spectra of nanorings

    NASA Astrophysics Data System (ADS)

    Hui, Pan; Jia-Lin, Zhu

    2003-11-01

    The effects of a positively charged impurity on the energy levels and far-infrared spectra of one and two electrons in semiconductor nanorings under magnetic fields are studied. The effects of the nanoring size and the impurity position are also discussed. It is shown that the electron-electron interaction and electron-impurity one in nanorings are strongly dependent on the nanoring size and the impurity position. Based on the studies of the impurity and field effects, the impurity-induced Aharonov-Bohm oscillations of the far-infrared spectra are found. The results predict a possibility of observing phenomena related to electron-impurity interaction in a nanoring in the future.

  12. Effect of a magnetic flux line on the quantum beats in the Henon-Heiles level density.

    PubMed

    Brack, M.; Bhaduri, R. K.; Law, J.; Maier, Ch.; Murthy, M. V. N.

    1995-03-01

    The quantum density of states of the Henon-Heiles potential displays a pronounced beating pattern. This has been explained by the interference of three isolated classical periodic orbits with nearby actions and periods. A singular magnetic flux line, passing through the origin, drastically alters the beats even though the classical Lagrangian equations of motion remain unchanged. Some of the changes can be easily understood in terms of the Aharonov-Bohm effect. However, we find that the standard periodic orbit theory does not reproduce the diffraction-like quantum effects on those classical orbits which intersect the singular flux line, and argue that corrections of relative order variant Planck's over 2pi are necessary to describe these effects. We also discuss the changes in the distribution of nearest-neighbor spacings in the eigenvalue spectrum, brought about by the flux line. (c) 1995 American Institute of Physics. PMID:12780185

  13. Experimental realization of strong effective magnetic fields in an optical lattice.

    PubMed

    Aidelsburger, M; Atala, M; Nascimbène, S; Trotzky, S; Chen, Y-A; Bloch, I

    2011-12-16

    We use Raman-assisted tunneling in an optical superlattice to generate large tunable effective magnetic fields for ultracold atoms. When hopping in the lattice, the accumulated phase shift by an atom is equivalent to the Aharonov-Bohm phase of a charged particle exposed to a staggered magnetic field of large magnitude, on the order of 1 flux quantum per plaquette. We study the ground state of this system and observe that the frustration induced by the magnetic field can lead to a degenerate ground state for noninteracting particles. We provide a measurement of the local phase acquired from Raman-induced tunneling, demonstrating time-reversal symmetry breaking of the underlying Hamiltonian. Furthermore, the quantum cyclotron orbit of single atoms in the lattice exposed to the magnetic field is directly revealed. PMID:22243087

  14. Effect of electric field on the mechanical properties of bilayer boron nitride with AB stacking order: An ab initio study

    NASA Astrophysics Data System (ADS)

    Ansari, R.; Faghihnasiri, M.; Malakpour, S.; Sahmani, S.

    2015-07-01

    In the current investigation, ab initio calculations are performed to explore the influence of electric field on the mechanical properties of bilayer boron nitride with AB stacking order (AB-2LBN). To accomplish this, density functional theory (DFT) within the framework of generalized gradient approximation (GGA) is implemented. It is demonstrated that the electric field has significant effects on Young's modulus and Poisson's ratio of AB-2LBN when its magnitude is small. With increasing the magnitude of electric field, these effects diminish so that the mechanical properties with and without considering the electric field become approximately identical. Also, it is shown that the equilibrium strain energy decreases linearly by increasing the magnitude of applied electric field.

  15. Two Further Experiments on Electron Interference

    ERIC Educational Resources Information Center

    Matteucci, G.; Pozzi, G.

    1978-01-01

    Presents the results of two experiments concerning the phenomena of the interference of probabilities and of the so called Aharonov-Bohm effect. An electron biprism and a standard electron microscope have been used for the experiments. (Author/GA)

  16. Multisubband transport and magnetic deflection of Fermi electron trajectories in three terminal junctions and rings.

    PubMed

    Poniedziałek, M R; Szafran, B

    2012-02-29

    We study the electron transport in three terminal junctions and quantum rings looking for the classical deflection of electron trajectories in the presence of intersubband scattering. We indicate that although the Aharonov-Bohm oscillations and the Lorentz force effects co-exist in the low subband transport, for higher Fermi energies a simultaneous observation of both effects is difficult and calls for carefully formed structures. In particular, in quantum rings with channels wider than the input lead the Lorentz force is well resolved but the Aharonov-Bohm periodicity is lost in chaotic scattering events. In quantum rings with equal lengths of the channels and T-shaped junctions the Aharonov-Bohm oscillations are distinctly periodic but the Lorentz force effects are not well pronounced. We find that systems with wedge-shaped junctions allow for observation of both the periodic Aharonov-Bohm oscillations and the magnetic deflection. PMID:22277600

  17. Quantum mechanics : Intellectually delicious;

    SciTech Connect

    Peshkin, M.; Vaidman, L.

    2010-03-01

    It is 50 years since the discovery of the Aharonov-Bohm effect, and 25 years since that of the Berry phase. A celebration of this double anniversary at the University of Bristol made evident that these discoveries still offer much food for thought. The meeting celebrating the fiftieth anniversary of the Aharonov-Bohm effect and the twenty-fifth anniversary of the Berry phase was held on 14-15 December 2009 in the historic H. H.

  18. Quantum interference in an electron-hole graphene ring system

    SciTech Connect

    Smirnov, D.; Schmidt, H.; Haug, R. J.

    2013-12-04

    Quantum interference is observed in a graphene ring system via the Aharonov Bohm effect. As graphene is a gapless semiconductor, this geometry allows to study the unique situation of quantum interference between electrons and holes in addition to the unipolar quantum interference. The period and amplitude of the observed Aharonov-Bohm oscillations are independent of the sign of the applied gate voltage showing the equivalence between unipolar and dipolar interference.

  19. Coulomb-interaction effects on the electronic structure of radially polarized excitons in nanorings

    NASA Astrophysics Data System (ADS)

    Barticevic, Z.; Pacheco, M.; Simonin, J.; Proetto, C. R.

    2006-04-01

    The electronic structure of radially polarized excitons in structured nanorings is analyzed, with emphasis in the ground-state properties and their dependence under applied magnetic fields perpendicular to the ring plane. The electron-hole Coulomb attraction has been treated rigorously, through numerical diagonalization of the full exciton Hamiltonian in the noninteracting electron-hole pairs basis. Depending on the relative weight of the kinetic energy and Coulomb contributions, the ground-state of polarized excitons has “extended” or “localized” features. In the first case, corresponding to small rings dominated by the kinetic energy, the ground-state shows Aharonov-Bohm (AB) oscillations due to the individual orbits of the building particles of the exciton. In the localized regime, corresponding to large rings dominated by the Coulomb interaction, the only remaining AB oscillations are due to the magnetic flux trapped between the electron and hole orbits. This dependence of the exciton, a neutral excitation, on the flux difference confirms this feature as a signature of Coulomb dominated polarized excitons. Analytical approximations are provided in both regimes, which accurately reproduce the numerical results.

  20. Ab initio effective interactions for s d -shell valence nucleons

    NASA Astrophysics Data System (ADS)

    Dikmen, E.; Lisetskiy, A. F.; Barrett, B. R.; Maris, P.; Shirokov, A. M.; Vary, J. P.

    2015-06-01

    We perform ab initio no-core shell-model calculations for A =18 and 19 nuclei in a 4 ℏ Ω , or Nmax=4 , model space by using the effective JISP16 and chiral N3LO nucleon-nucleon potentials and transform the many-body effective Hamiltonians into the 0 ℏ Ω model space to construct the A -body effective Hamiltonians in the s d shell. We separate the A -body effective Hamiltonians with A =18 and A =19 into inert core, one-, and two-body components. Then we use these core, one-, and two-body components to perform standard shell-model calculations for the A =18 and A =19 systems with valence nucleons restricted to the s d shell. Finally, we compare the standard shell-model results in the 0 ℏ Ω model space with the exact no-core shell-model results in the 4 ℏ Ω model space for the A =18 and A =19 systems and find good agreement.

  1. Ab initio modeling of the motional Stark effect on MAST

    SciTech Connect

    De Bock, M. F. M.; Conway, N. J.; Walsh, M. J.; Carolan, P. G.; Hawkes, N. C.

    2008-10-15

    A multichord motional Stark effect (MSE) system has recently been built on the MAST tokamak. In MAST the {pi} and {sigma} lines of the MSE spectrum overlap due to the low magnetic field typical for present day spherical tokamaks. Also, the field curvature results in a large change in the pitch angle over the observation volume. The measured polarization angle does not relate to one local pitch angle but to an integration over all pitch angles in the observation volume. The velocity distribution of the neutral beam further complicates the measurement. To take into account volume effects and velocity distribution, an ab initio code was written that simulates the MSE spectrum on MAST. The code is modular and can easily be adjusted for other tokamaks. The code returns the intensity, polarized fraction, and polarization angle as a function of wavelength. Results of the code are presented, showing the effect on depolarization and wavelength dependence of the polarization angle. The code is used to optimize the design and calibration of the MSE diagnostic.

  2. Non Target Effect of Cry1 Ab and Cry Ab x Cry3 Bb1 Bt Transgenic Maize on Orius Insidiosus (Hemiptera: Anthocoridae) Abundance

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Non-target effects of Cry1Ab x CP4 EPSPS and Cry1Ab + Cry3Bb1 x CP4 EPSPS Bt transgenic new maize hybrids on insidious flower bugs [Orius insidiosus (Say)] was studied in Nebraska (Mead, C lay Center, and Concord) during 2007 and 2008. The Bt effect was compared to CP4 EPSPS maize (isoline), convent...

  3. Scaling of Aharonov-Bohm couplings and the dynamical vacuum in gauge theories

    SciTech Connect

    Goldhaber, A.S. ); Li, H. ); Parwani, R.R. )

    1995-01-15

    Recent results on the vacuum polarization induced by a thin string of magnetic flux lead us to suggest an analogue of the Copenhagen flux spaghetti'' QCD vacuum as a possible mechanism for avoiding the divergence of perturbative QED, thus permitting a consistent completion of the full, nonperturbative theory. The mechanism appears to operate for spinor, but not scalar, QED.

  4. Deletion of nfnAB in Thermoanaerobacterium saccharolyticum and Its Effect on Metabolism

    SciTech Connect

    Lo, Jonathan; Zheng, Tianyong; Olson, Daniel G.; Ruppertsberger, Natalie; Tripathi, Shital A.; Guss, Adam M.; Lynd, Lee R.

    2015-06-29

    NfnAB catalyzes the reversible transfer of electrons from reduced ferredoxin and NADH to 2 NADP+. The NfnAB complex has been hypothesized to be the main enzyme for ferredoxin oxidization in strains of Thermoanaerobacterium saccharolyticum engineered for increased ethanol production. NfnAB complex activity was detectable in crude cell extracts of T. saccharolyticum. In this paper, activity was also detected using activity staining of native PAGE gels. The nfnAB gene was deleted in different strains of T. saccharolyticum to determine its effect on end product formation. In wild-type T. saccharolyticum, deletion of nfnAB resulted in a 46% increase in H2 formation but otherwise little change in other fermentation products. In two engineered strains with 80% theoretical ethanol yield, loss of nfnAB caused two different responses: in one strain, ethanol yield decreased to about 30% of the theoretical value, while another strain had no change in ethanol yield. Biochemical analysis of cell extracts showed that the ΔnfnAB strain with decreased ethanol yield had NADPH-linked alcohol dehydrogenase (ADH) activity, while the ΔnfnAB strain with unchanged ethanol yield had NADH-linked ADH activity. Deletion of nfnAB caused loss of NADPH-linked ferredoxin oxidoreductase activity in all cell extracts. Significant NADH-linked ferredoxin oxidoreductase activity was seen in all cell extracts, including those that had lost nfnAB. This suggests that there is an unidentified NADH:ferredoxin oxidoreductase (distinct from nfnAB) playing a role in ethanol formation. The NfnAB complex plays a key role in generating NADPH in a strain that had become reliant on NADPH-ADH activity. Importance: Thermophilic anaerobes that can convert biomass-derived sugars into ethanol have been investigated as candidates for biofuel formation. Many anaerobes have been genetically engineered to increase biofuel formation; however, key aspects of metabolism remain unknown and poorly

  5. Deletion of nfnAB in Thermoanaerobacterium saccharolyticum and Its Effect on Metabolism

    PubMed Central

    Lo, Jonathan; Zheng, Tianyong; Olson, Daniel G.; Ruppertsberger, Natalie; Tripathi, Shital A.; Guss, Adam M.

    2015-01-01

    ABSTRACT NfnAB catalyzes the reversible transfer of electrons from reduced ferredoxin and NADH to 2 NADP+. The NfnAB complex has been hypothesized to be the main enzyme for ferredoxin oxidization in strains of Thermoanaerobacterium saccharolyticum engineered for increased ethanol production. NfnAB complex activity was detectable in crude cell extracts of T. saccharolyticum. Activity was also detected using activity staining of native PAGE gels. The nfnAB gene was deleted in different strains of T. saccharolyticum to determine its effect on end product formation. In wild-type T. saccharolyticum, deletion of nfnAB resulted in a 46% increase in H2 formation but otherwise little change in other fermentation products. In two engineered strains with 80% theoretical ethanol yield, loss of nfnAB caused two different responses: in one strain, ethanol yield decreased to about 30% of the theoretical value, while another strain had no change in ethanol yield. Biochemical analysis of cell extracts showed that the ΔnfnAB strain with decreased ethanol yield had NADPH-linked alcohol dehydrogenase (ADH) activity, while the ΔnfnAB strain with unchanged ethanol yield had NADH-linked ADH activity. Deletion of nfnAB caused loss of NADPH-linked ferredoxin oxidoreductase activity in all cell extracts. Significant NADH-linked ferredoxin oxidoreductase activity was seen in all cell extracts, including those that had lost nfnAB. This suggests that there is an unidentified NADH:ferredoxin oxidoreductase (distinct from nfnAB) playing a role in ethanol formation. The NfnAB complex plays a key role in generating NADPH in a strain that had become reliant on NADPH-ADH activity. IMPORTANCE Thermophilic anaerobes that can convert biomass-derived sugars into ethanol have been investigated as candidates for biofuel formation. Many anaerobes have been genetically engineered to increase biofuel formation; however, key aspects of metabolism remain unknown and poorly understood. One example is the

  6. Deletion of nfnAB in Thermoanaerobacterium saccharolyticum and Its Effect on Metabolism

    DOE PAGESBeta

    Lo, Jonathan; Zheng, Tianyong; Olson, Daniel G.; Ruppertsberger, Natalie; Tripathi, Shital A.; Guss, Adam M.; Lynd, Lee R.

    2015-06-29

    NfnAB catalyzes the reversible transfer of electrons from reduced ferredoxin and NADH to 2 NADP+. The NfnAB complex has been hypothesized to be the main enzyme for ferredoxin oxidization in strains of Thermoanaerobacterium saccharolyticum engineered for increased ethanol production. NfnAB complex activity was detectable in crude cell extracts of T. saccharolyticum. In this paper, activity was also detected using activity staining of native PAGE gels. The nfnAB gene was deleted in different strains of T. saccharolyticum to determine its effect on end product formation. In wild-type T. saccharolyticum, deletion of nfnAB resulted in a 46% increase in H2 formation butmore » otherwise little change in other fermentation products. In two engineered strains with 80% theoretical ethanol yield, loss of nfnAB caused two different responses: in one strain, ethanol yield decreased to about 30% of the theoretical value, while another strain had no change in ethanol yield. Biochemical analysis of cell extracts showed that the ΔnfnAB strain with decreased ethanol yield had NADPH-linked alcohol dehydrogenase (ADH) activity, while the ΔnfnAB strain with unchanged ethanol yield had NADH-linked ADH activity. Deletion of nfnAB caused loss of NADPH-linked ferredoxin oxidoreductase activity in all cell extracts. Significant NADH-linked ferredoxin oxidoreductase activity was seen in all cell extracts, including those that had lost nfnAB. This suggests that there is an unidentified NADH:ferredoxin oxidoreductase (distinct from nfnAB) playing a role in ethanol formation. The NfnAB complex plays a key role in generating NADPH in a strain that had become reliant on NADPH-ADH activity. Importance: Thermophilic anaerobes that can convert biomass-derived sugars into ethanol have been investigated as candidates for biofuel formation. Many anaerobes have been genetically engineered to increase biofuel formation; however, key aspects of metabolism remain unknown and poorly understood. One

  7. Zeeman effect on surface electron transport in topological insulator Bi2Se3 nanoribbons

    NASA Astrophysics Data System (ADS)

    Wang, Li-Xian; Yan, Yuan; Zhang, Liang; Liao, Zhi-Min; Wu, Han-Chun; Yu, Da-Peng

    2015-10-01

    Topological insulators have exotic surface states that are massless Dirac fermions, manifesting special magnetotransport properties, such as the Aharonov-Bohm effect, Shubnikov-de Haas oscillations, and weak antilocalization effects. In the surface Dirac cone, the band structures are typically closely related to the p-orbitals and possess helical orbital texture. Here we report on the tunability of the transport properties via the interaction between the magnetic field and the spin-orbital angular momentum of the surface states in individual Bi2Se3 nanoribbons. Because the surface states have a large Landé factor and helical spin-orbital texture, the in-plane magnetic field induced Zeeman energy will result in the deformation of the Dirac cone, which gives rise to spin polarization of the surface states. The spin-dependent scattering of the conducting electrons on the existing local magnetic moments produces a giant negative magnetoresistance. The negative magnetoresistance is robust with a ratio of -20% at 2 K and -0.5% at 300 K under 14 T. The results are valuable for possible orbital-electronics based on topological insulators.Topological insulators have exotic surface states that are massless Dirac fermions, manifesting special magnetotransport properties, such as the Aharonov-Bohm effect, Shubnikov-de Haas oscillations, and weak antilocalization effects. In the surface Dirac cone, the band structures are typically closely related to the p-orbitals and possess helical orbital texture. Here we report on the tunability of the transport properties via the interaction between the magnetic field and the spin-orbital angular momentum of the surface states in individual Bi2Se3 nanoribbons. Because the surface states have a large Landé factor and helical spin-orbital texture, the in-plane magnetic field induced Zeeman energy will result in the deformation of the Dirac cone, which gives rise to spin polarization of the surface states. The spin-dependent scattering of

  8. Cry1Ab protein from Bacillus thuringiensis and MON810 cry1Ab-transgenic maize exerts no adjuvant effect after airway exposure.

    PubMed

    Andreassen, M; Bøhn, T; Wikmark, O-G; Van den Berg, J; Løvik, M; Traavik, T; Nygaard, U C

    2015-03-01

    The genetically modified (GM) maize event MON810 has been inserted with a processed version of the transgene, cry1Ab, derived from the soil bacterium Bacillus thuringiensis (Bt) to express proteins with insecticidal properties. Such proteins may introduce new allergens and also act as adjuvants that promote allergic responses. While focus has been on safe consumption and hence the oral exposure to GM food and feed, little is known regarding inhalation of pollen and desiccated airborne plant material from GM crops. The aim of this study was to investigate whether plant material from the Cry1Ab-expressing maize variety MON810, or trypsin-activated Cry1Ab (trypCry1Ab) protein produced in recombinant bacteria, may act as adjuvants against the allergen ovalbumin (OVA) in a mouse model of airway allergy. A clear proallergic adjuvant effect of the mucosal adjuvant cholera toxin (CT) was demonstrated, determined as increased specific IgE, eosinophils and Th2 cytokines in MLN cell supernates, while no elevation in OVA-specific antibodies or cytokine release from MLN cells after stimulation with OVA were observed in mice receiving Cry1Ab-containing plant materials or the trypCry1Ab protein. Our data suggest that Cry1Ab proteins had no detectable systemic adjuvant effect in mice after airway exposure. Further experiments with purified plant proteins, as well as long-term exposures needs be conducted to further evaluate exposures experienced in real-life situations. PMID:25564738

  9. Effects of Cry1F and Cry34Ab1/35Ab1 on storage pests

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Two crystalline protoxins from Bacillus thuringiensis (Bt), Cry1Fa1 and Cry34Ab1/Cry35Ab1 (Cry1F, Cry34/35), were evaluated for efficacy against lepidopteran and coleopteran storage pests. Cry1F was tested against the lepidopterans Sitotroga cerealella (Angoumois grain moth) and colonies of the lep...

  10. Effect of gamma irradiation on nutritional components and Cry1Ab protein in the transgenic rice with a synthetic cry1Ab gene from Bacillus thuringiensis

    NASA Astrophysics Data System (ADS)

    Wu, Dianxing; Ye, Qingfu; Wang, Zhonghua; Xia, Yingwu

    2004-01-01

    The effects of gamma irradiation on the transgenic rice containing a synthetic cry1Ab gene from Bacillus thuringiensis were investigated. There was almost no difference in the content of the major nutritional components, i.e. crude protein, crude lipid, eight essential amino acids and total ash between the irradiated grains and the non-irradiated transgenic rice. However, the amounts of Cry1Ab protein and apparent amylose in the irradiated transgenic rice were reduced significantly by the doses higher than 200 Gy. In vivo observation showed that Cry1Ab protein contents also decreased in the fresh leaf tissues of survival seedlings after irradiation with 200 Gy or higher doses and showed inhibition of seedling growth. The results indicate that gamma irradiation might improve the quality of transgenic rice due to removal of the toxic Cry1Ab protein.

  11. Adsorption of transgenic insecticidal Cry1Ab protein to silica particles. Effects on transport and bioactivity.

    PubMed

    Madliger, Michael; Gasser, Christoph A; Schwarzenbach, René P; Sander, Michael

    2011-05-15

    Bt crops are genetically modified to be resistant against insect pests by expressing insecticidal Cry proteins. The processes governing the fate and bioavailability of the expressed transgenic Cry proteins in soils are poorly understood. We studied adsorption of Cry1Ab to negatively charged silica (SiO(2)) particles, a major soil constituent and a model for negatively charged mineral surfaces, at pH 5 to 10 and ionic strengths I = 10 mM to 250 mM, both in solution depletion and saturated column transport experiments. Cry1Ab-SiO(2) interactions were dominated by patch-controlled electrostatic attraction (PCEA), as evident from increasing Cry1Ab attraction to SiO(2) with decreasing I at pH at which both Cry1Ab and SiO(2) were net negatively charged. Experimental and modeling evidence is provided that the surface heterogeneity of SiO(2) particles modulated PCEA, leading to a fraction of adsorption sites with slow Cry1Ab desorption kinetics. Desorption rates from these sites increased upon increasing the solution pH. In toxicity bioassays, we demonstrated that Cry1Ab retained insecticidal activity when adsorbed to SiO(2), suggesting high protein conformational stability during adsorption-desorption cycles. Models predicting Cry1A protein adsorption in soils therefore need to account for combined effects of the nonuniform protein surface charge distribution and of sorbent surface heterogeneity. PMID:21526821

  12. Robust electron pairing in the integer quantum hall effect regime.

    PubMed

    Choi, H K; Sivan, I; Rosenblatt, A; Heiblum, M; Umansky, V; Mahalu, D

    2015-01-01

    Electron pairing is a rare phenomenon appearing only in a few unique physical systems; for example, superconductors and Kondo-correlated quantum dots. Here, we report on an unexpected electron pairing in the integer quantum Hall effect regime. The pairing takes place within an interfering edge channel in an electronic Fabry-Perot interferometer at a wide range of bulk filling factors, between 2 and 5. We report on three main observations: high-visibility Aharonov-Bohm conductance oscillations with magnetic flux periodicity equal to half the magnetic flux quantum; an interfering quasiparticle charge equal to twice the elementary electron charge as revealed by quantum shot noise measurements, and full dephasing of the pairs' interference by induced dephasing of the adjacent inner edge channel-a manifestation of inter-channel entanglement. Although this pairing phenomenon clearly results from inter-channel interaction, the exact mechanism that leads to electron-electron attraction within a single edge channel is not clear. We believe that substantial efforts are needed in order to clarify these intriguing and unexpected findings. PMID:26096516

  13. Magnetic doping and kondo effect in bi(2)se(3) nanoribbons.

    PubMed

    Cha, Judy J; Williams, James R; Kong, Desheng; Meister, Stefan; Peng, Hailin; Bestwick, Andrew J; Gallagher, Patrick; Goldhaber-Gordon, David; Cui, Yi

    2010-03-10

    A simple surface band structure and a large bulk band gap have allowed Bi2Se3 to become a reference material for the newly discovered three-dimensional topological insulators, which exhibit topologically protected conducting surface states that reside inside the bulk band gap. Studying topological insulators such as Bi2Se3 in nanostructures is advantageous because of the high surface-to-volume ratio, which enhances effects from the surface states; recently reported Aharonov-Bohm oscillation in topological insulator nanoribbons by some of us is a good example. Theoretically, introducing magnetic impurities in topological insulators is predicted to open a small gap in the surface states by breaking time-reversal symmetry. Here, we present synthesis of magnetically doped Bi2Se3 nanoribbons by vapor-liquid-solid growth using magnetic metal thin films as catalysts. Although the doping concentration is less than approximately 2%, low-temperature transport measurements of the Fe-doped Bi2Se3 nanoribbon devices show a clear Kondo effect at temperatures below 30 K, confirming the presence of magnetic impurities in the Bi2Se3 nanoribbons. The capability to dope topological insulator nanostructures magnetically opens up exciting opportunities for spintronics. PMID:20131918

  14. Zeeman effect on surface electron transport in topological insulator Bi2Se3 nanoribbons.

    PubMed

    Wang, Li-Xian; Yan, Yuan; Zhang, Liang; Liao, Zhi-Min; Wu, Han-Chun; Yu, Da-Peng

    2015-10-28

    Topological insulators have exotic surface states that are massless Dirac fermions, manifesting special magnetotransport properties, such as the Aharonov-Bohm effect, Shubnikov-de Haas oscillations, and weak antilocalization effects. In the surface Dirac cone, the band structures are typically closely related to the p-orbitals and possess helical orbital texture. Here we report on the tunability of the transport properties via the interaction between the magnetic field and the spin-orbital angular momentum of the surface states in individual Bi2Se3 nanoribbons. Because the surface states have a large Landé factor and helical spin-orbital texture, the in-plane magnetic field induced Zeeman energy will result in the deformation of the Dirac cone, which gives rise to spin polarization of the surface states. The spin-dependent scattering of the conducting electrons on the existing local magnetic moments produces a giant negative magnetoresistance. The negative magnetoresistance is robust with a ratio of -20% at 2 K and -0.5% at 300 K under 14 T. The results are valuable for possible orbital-electronics based on topological insulators. PMID:26400635

  15. Topological Proximity Effect: A Gauge Influence from Distant Fields on Planar Quantum-Coherent Systems

    NASA Astrophysics Data System (ADS)

    Moulopoulos, K.

    2015-06-01

    A quantum system that lies nearby a magnetic or time-varying electric field region, and that is under periodic boundary conditions parallel to the interface, is shown to exhibit a "hidden" Aharonov-Bohm effect (magnetic or electric), caused by fluxes that are not enclosed by, but are merely neighboring to our system - its origin being the absence of magnetic monopoles in 3D space (with corresponding spacetime generalizations). Novel possibilities then arise, where a field-free system can be dramatically affected by manipulating fields in an adjacent or even distant land, provided that these nearby fluxes are not quantized (i.e. they are fractional or irrational parts of the flux quantum). Topological effects (such as Quantum Hall types of behaviors) can therefore be induced from outside our system (that is always field-free and can even reside in simply-connected space). Potential novel applications are outlined, and exotic consequences in solid state physics are pointed out (i.e. the possibility of field-free quantum periodic systems that violate Bloch's theorem), while formal analogies with certain high energy physics phenomena and with some rather under-explored areas in mechanics and thermodynamics are noted.

  16. Resonant Transmission through Serially Connected Hexagonal Nanorings with Magnetic Flux Effects

    NASA Astrophysics Data System (ADS)

    Hedin, Eric; Joe, Yong

    Nanostructures composed of six quantum dots (QDs) connected in a ring are linked together in a linear chain with each ring separated by a coupling segment from adjoining rings. A tight-binding model is used to obtain the electron transmission through an arbitrary number of rings in series as a function of energy, external magnetic field, coupling parameters, and QD site energy values. Modifications of the transmission band structure as a function of external field, due to the Aharonov-Bohm and Zeeman effects, demonstrate control over the conductance properties of the linear chain of nano-rings. Resonant transmission effects (with electron energy equal to the QD site energy values) show a complex dependence upon an interplay of magnetic flux, inter-ring coupling, and the strength of the coupling between the ring system and the external leads. For specific values of lead and ring couplings, nearly full transmission (ballistic transport) is seen to occur across a broad energy range, independent of the number of rings in series. Partially supported by BSU ASPiRE program.

  17. Quantum-interference effects in single- and poly-crystalline topological insulator Bi2-xTe3

    NASA Astrophysics Data System (ADS)

    Chiu, Shao-Pin; Lin, Juhn-Jong

    2014-03-01

    We have studied the carrier transport properties of both single- and poly-crystalline topological insulator (TI) Bi2-xTe3 samples. Single-crystalline microflakes were made by exfoliation from a single-crystalline Bi2Te3 bulk. Polycrystalline samples were made by flash evaporation of 5N purity Bi2Te3 sheets. In single-crystalline Bi2Te3 microflakes, temperature dependent resistances revealed two-dimensional (2D) electron-electron interaction effect. The extracted Coulomb screening parameter is negative, in accord with the situation of strong spin-orbit coupling in the TI materials. Positive magnetoresistances (MRs) originated from 2D weak-antilocalization (WAL) effect were measured in low magnetic fields, and satisfactorily described by a multichannel-conduction model. Especially, as T below 1 K and under high positive backgate voltages, signature of two coherent conduction channels was found. We discuss our results in terms of Dirac fermion states on the bottom surface, in addition to the bulk states. Polycrystalline Bi2-xTe3 thin films were patterned by electron-beam lithography. In low perpendicular magnetic fields, positive MRs due to the 2D WAL effect were observed. In parallel magnetic fields, Aharonov-Bohm oscillations were measured, suggesting the presence of metallic surface states. This work was supported by the Taiwan National Science Council through Grant No. NSC102-2120-M-009-003 (J.J.L.).

  18. AB40. Sexual side effects of medical treatment of BPH

    PubMed Central

    Park, Hyun Jun

    2014-01-01

    The medical and surgical management of BPH/LUTS can affect erectile function (EF), cause ejaculatory dysfunction (EjD) or affect libido. Five alpha reductase inhibitors, such as finasteride and dutasteride have good efficacy for benign prostatic hyperplasia, however they have also sexual side effects including loss of libido, erectile dysfunction and decreased ejaculatory volume. Also, alpha adrenergic blockers are well known and standard medical treatment options for BPH/LUTS, and in spite of their high efficacy and low adverse effects, retrograde and diminished ejaculation are potential sexual side effects. Although the prevalence of five alpha reductase inhibitors and alpha adrenergic blockers are not high, their impact on the patients’ quality of life must be regarded as important as their efficacy for BPH/LUTS. This lecture will review the effects of these therapies on sexual function.

  19. Helical mode and supercurrent measured on the topological surface states of Bi2Te3 nanoribbon field effect devices

    NASA Astrophysics Data System (ADS)

    Jauregui, Luis A.; Pettes, Michael T.; Shi, Li; Rokhinson, Leonid P.; Chen, Yong P.

    2014-03-01

    Topological superconductivity can be proximity induced by coupling s-wave superconductors with spin-helical electron systems, such as the surface of 3D topological insulators (TIs), where the energy bands follow Dirac dispersion and the electronic states possess helical spin-momentum locking. We have grown Bi2Te3 nanoribbons (NRs) by vapor liquid solid method and characterized their crystalline structure by TEM and Raman spectroscopy. We fabricate backgated field effect devices where the chemical potential (μ) can be tuned from bulk bands to surface states and ambipolar field effect has been observed. The temperature dependence of the resistance and Shubnikov de Haas oscillations show suppressed bulk conduction with surface conduction dominating and a pi-Berry's phase. The Aharonov-Bohm oscillations (ABO), measured with a magnetic field parallel to the NR axis, have a period equal to one flux quanta with conductance maxima at half flux quanta (pi-ABO), for μ close to the charge neutrality point. Such pi-ABO is a direct evidence of the existence of 1D helical modes at half flux quanta. We have also fabricated Josephson junctions on our TI NR devices with inter-electrode separations up to 200 nm, and measured supercurrent with a proximity induced gap of 0.5meV at 0.25K.

  20. AB-CHMINACA, AB-PINACA, and FUBIMINA: Affinity and Potency of Novel Synthetic Cannabinoids in Producing Δ9-Tetrahydrocannabinol–Like Effects in Mice

    PubMed Central

    Marusich, Julie A.; Lefever, Timothy W.; Antonazzo, Kateland R.; Wallgren, Michael T.; Cortes, Ricardo A.; Patel, Purvi R.; Grabenauer, Megan; Moore, Katherine N.

    2015-01-01

    Diversion of synthetic cannabinoids for abuse began in the early 2000s. Despite legislation banning compounds currently on the drug market, illicit manufacturers continue to release new compounds for recreational use. This study examined new synthetic cannabinoids, AB-CHMINACA (N-[1-amino-3-methyl-oxobutan-2-yl]-1-[cyclohexylmethyl]-1H-indazole-3-carboxamide), AB-PINACA [N-(1-amino-3-methyl-1-oxobutan-2-yl)-1-pentyl-1H-indazole-3-carboxamide], and FUBIMINA [(1-(5-fluoropentyl)-1H-benzo[d]imadazol-2-yl)(naphthalen-1-yl)methanone], with the hypothesis that these compounds, like those before them, would be highly susceptible to abuse. Cannabinoids were examined in vitro for binding and activation of CB1 receptors, and in vivo for pharmacological effects in mice and in Δ9-tetrahydrocannabinol (Δ9-THC) discrimination. AB-CHMINACA, AB-PINACA, and FUBIMINA bound to and activated CB1 and CB2 receptors, and produced locomotor suppression, antinociception, hypothermia, and catalepsy. Furthermore, these compounds, along with JWH-018 [1-pentyl-3-(1-naphthoyl)indole], CP47,497 [rel-5-(1,1-dimethylheptyl)-2-[(1R,3S)-3-hydroxycyclohexyl]-phenol], and WIN55,212-2 ([(3R)-2,3-dihydro-5-methyl-3-(4-morpholinylmethyl)pyrrolo[1,2,3-de]-1,4-benzoxazin-6-yl]-1-naphthalenyl-methanone, monomethanesulfonate), substituted for Δ9-THC in Δ9-THC discrimination. Rank order of potency correlated with CB1 receptor-binding affinity, and all three compounds were full agonists in [35S]GTPγS binding, as compared with the partial agonist Δ9-THC. Indeed, AB-CHMINACA and AB-PINACA exhibited higher efficacy than most known full agonists of the CB1 receptor. Preliminary analysis of urinary metabolites of the compounds revealed the expected hydroxylation. AB-PINACA and AB-CHMINACA are of potential interest as research tools due to their unique chemical structures and high CB1 receptor efficacies. Further studies on these chemicals are likely to include research on understanding cannabinoid receptors

  1. Ab initio study of piezomagnetic effect in Mn-antiperovskites

    NASA Astrophysics Data System (ADS)

    Sandeman, Karl; Gercsi, Zsolt; Zemen, Jan

    2015-03-01

    The magnetocaloric and magnetoelastic coupling that often occur together in magnetically frustrated materials have great potential for practical applications ranging from magnetic refrigeration to data processing and storage. Here we focus on the manganese antiperovskite family. Negative thermal expansion (NTE) close to the Néel temperature and a large magnetovolume effect have been measured recently in Mn3NiN using temperature dependent neutron powder diffraction. A large piezomagnetic effect has been predicted in Mn3GaN from Density Functional Theory (DFT) calculations. We perform a computational study of the piezomagnetic effect in three metallic Mn3XN antiperovskites, based our recent DFT model of anisotropic thermal expansions and large magnetoelastic coupling. We confirm the existence of a fully compensated non-collinear antiferromagnetic ground state and predict canting and the change of magnitude of the Mn local magnetic moments as a function of applied biaxial strain, finding that the induced net magnetization reaches values of 0.1 μB per Mn per 1% of strain. The research leading to these results has received funding from the European Community's 7th Framework Programme under Grant agreement 310748 ``DRREAM.''

  2. Toward ab initio DFT: Pairing and Optimized Effective Potential

    NASA Astrophysics Data System (ADS)

    Drut, Joaquin

    2010-11-01

    The quest for a universal nuclear energy density functional has stimulated research in many different areas of quantum many-body physics. Advances in the last decade have enabled quantum chemists to explicitly construct energy density functionals for the Coulomb interaction from first principles. This task was accomplished by extending the notion of density-dependent functionals to include explicit dependence on the Kohn-Sham orbitals. The resulting approach is usually called the Optimized Effective Potential (OEP). Are these developments useful in the nuclear case? Can one extend the OEP to include pairing? In this contribution we present some first answers to these and other related questions.

  3. Investigation of polarization effects in the gramicidin A channel from ab initio molecular dynamics simulations

    NASA Astrophysics Data System (ADS)

    Timko, Jeff; Kuyucak, Serdar

    2012-11-01

    Polarization is an important component of molecular interactions and is expected to play a particularly significant role in inhomogeneous environments such as pores and interfaces. Here we investigate the effects of polarization in the gramicidin A ion channel by performing quantum mechanics/molecular mechanics molecular dynamics (MD) simulations and comparing the results with those obtained from classical MD simulations with non-polarizable force fields. We consider the dipole moments of backbone carbonyl groups and channel water molecules as well as a number of structural quantities of interest. The ab initio results show that the dipole moments of the carbonyl groups and water molecules are highly sensitive to the hydrogen bonds (H-bonds) they participate in. In the absence of a K+ ion, water molecules in the channel are quite mobile, making the H-bond network highly dynamic. A central K+ ion acts as an anchor for the channel waters, stabilizing the H-bond network and thereby increasing their average dipole moments. In contrast, the K+ ion has little effect on the dipole moments of the neighboring carbonyl groups. The weakness of the ion-peptide interactions helps to explain the near diffusion-rate conductance of K+ ions through the channel. We also address the sampling issue in relatively short ab initio MD simulations. Results obtained from a continuous 20 ps ab initio MD simulation are compared with those generated by sampling ten windows from a much longer classical MD simulation and running each window for 2 ps with ab initio MD. Both methods yield similar results for a number of quantities of interest, indicating that fluctuations are fast enough to justify the short ab initio MD simulations.

  4. Dynamic spin-flip shot noise of mesoscopic transport through a toroidal carbon nanotube

    NASA Astrophysics Data System (ADS)

    Zhao, H. K.; Zhang, J.; Wang, J.

    2015-01-01

    The shot noise in a toroidal carbon nanotube (TCN) interferometer under the perturbation of a rotating magnetic field (RMF) has been investigated. A general shot noise formula has been derived by calculating the current correlation. It was found that photon absorption and emission induce novel features of dynamic shot noise. The oscillatory behavior of shot noise and Fano factor vary with the Aharonov-Bohm (AB) magnetic flux, and they are sensitively dependent on the Zeeman energy, frequency of RMF, and source-drain bias. By adjusting the Zeeman energy, the AB oscillation structures of shot noise and Fano factor show valley-to-peak transformation. The shot noise increases nonlinearly with increasing the Zeeman energy and photon energy. The enhancement and asymmetry of shot noise can be attributed to the spin-flip effect.

  5. Topological quantum scattering under the influence of a nontrivial boundary condition

    NASA Astrophysics Data System (ADS)

    Mota, Herondy

    2016-04-01

    We consider the quantum scattering problem of a relativistic particle in (2 + 1)-dimensional cosmic string spacetime under the influence of a nontrivial boundary condition imposed on the solution of the Klein-Gordon equation. The solution is then shifted as consequence of the nontrivial boundary condition and the role of the phase shift is to produce an Aharonov-Bohm-like effect. We examine the connection between this phase shift and the electromagnetic and gravitational analogous of the Aharonov-Bohm effect and compare the present results with previous ones obtained in the literature, also considering non-relativistic cases.

  6. Ab initio investigation of light-induced relativistic spin-flip effects in magneto-optics

    NASA Astrophysics Data System (ADS)

    Mondal, Ritwik; Berritta, Marco; Carva, Karel; Oppeneer, Peter M.

    2015-05-01

    Excitation of a metallic ferromagnet such as Ni with an intensive femtosecond laser pulse causes an ultrafast demagnetization within approximately 300 fs. It was proposed that the ultrafast demagnetization measured in femtosecond magneto-optical experiments could be due to relativistic light-induced processes. We perform an ab initio investigation of the influence of relativistic effects on the magneto-optical response of Ni. To this end, first, we develop a response theory formulation of the additional appearing ultrarelativistic terms in the Foldy-Wouthuysen transformed Dirac Hamiltonian due to the electromagnetic field, and second, we compute the influence of relativistic light-induced spin-flip transitions on the magneto-optics. Our ab initio calculations of relativistic spin-flip optical excitations predict that these can give only a very small contribution (≤0.1 %) to the laser-induced magnetization change in Ni.

  7. Topological effects in quantum mechanics

    SciTech Connect

    Peshkin, M.; Lipkin, H.J. |

    1995-08-01

    We completed our analysis of experiments, some completed, some planned, and some only conceptual at present, that purport to demonstrate new kinds of non-local and topological effects in the interaction of a neutron with an external electromagnetic field. In the Aharonov-Casher effect (AC), the neutron interacts with an electric field and in the Scalar Aharonov-Bohm effect (SAB) the neutron interacts with a magnetic field. In both cases, the geometry can be arranged so that there is no force on the neutron but an interference experiment nevertheless finds a phase shift proportional to the applied field and to the neutron`s magnetic moment. Previously, we showed that the accepted interpretation of these phenomena as topological effects due to a non-local interaction between the neutron and the electromagnetic field is incorrect. Both AC and SAB follow from local torques on the neutron whose expectation values vanish at every instant but which have non-vanishing effect on the measurable spin-correlation variables S(t) = (1/2) [{sigma}{sub x}{sigma}{sub x}(t) + {sigma}{sub y}(0){sigma}{sub y}(t) + h.c.] and V(t) = [{sigma}{sub x}(0){sigma}{sub y}(t) - {sigma}{sub y}(0){sigma}{sub x}(t) + h.c.]. We have now completed this work by observing that a criterion often used for identifying a topological effect, energy independence of the phase shift between two arms of an interferometer, is only a necessary condition, and by describing a phase shifter which obeys the energy-independence condition but whose interaction with the neutron is neither topological nor even non-local.

  8. Atmospheric correction of HJ1-A/B images and the effects on remote sensing monitoring of cyanobacteria bloom

    NASA Astrophysics Data System (ADS)

    Ma, H.; Guo, S.; Hong, X.; Zhou, Y.

    2015-05-01

    The HJ-1A/B satellite offers free images with high spatial and temporal resolution, which are effective for dynamically monitoring cyanobacteria blooms. However, the HJ-1A/B satellite also receives distorted signals due to the influence of atmosphere. To acquire accurate information about cyanobacteria blooms, atmospheric correction is needed. HJ-1A/B images were atmosphere corrected using the FLAASH atmospheric correction model. Considering the quantum effect within a certain wavelength range, a spectral response function was included in the process. Then the model was used to process HJ-1A/B images, and the NDVI after atmospheric correction was compared with that before correction. The standard deviation improved from 0.13 to 0.158. Results indicate that atmospheric correction effectively reduces the distorted signals. Finally, NDVI was utilized to monitor the cyanobacteria bloom in Donghu Lake. The accuracy was enhanced compared with that before correction.

  9. Quantum fluctuations and isotope effects in ab initio descriptions of water

    SciTech Connect

    Wang, Lu; Markland, Thomas E.; Ceriotti, Michele

    2014-09-14

    Isotope substitution is extensively used to investigate the microscopic behavior of hydrogen bonded systems such as liquid water. The changes in structure and stability of these systems upon isotope substitution arise entirely from the quantum mechanical nature of the nuclei. Here, we provide a fully ab initio determination of the isotope exchange free energy and fractionation ratio of hydrogen and deuterium in water treating exactly nuclear quantum effects and explicitly modeling the quantum nature of the electrons. This allows us to assess how quantum effects in water manifest as isotope effects, and unravel how the interplay between electronic exchange and correlation and nuclear quantum fluctuations determine the structure of the hydrogen bond in water.

  10. Effect of composition on antiphase boundary energy in Ni3Al based alloys: Ab initio calculations

    NASA Astrophysics Data System (ADS)

    Gorbatov, O. I.; Lomaev, I. L.; Gornostyrev, Yu. N.; Ruban, A. V.; Furrer, D.; Venkatesh, V.; Novikov, D. L.; Burlatsky, S. F.

    2016-06-01

    The effect of composition on the antiphase boundary (APB) energy of Ni-based L 12-ordered alloys is investigated by ab initio calculations employing the coherent potential approximation. The calculated APB energies for the {111} and {001} planes reproduce experimental values of the APB energy. The APB energies for the nonstoichiometric γ' phase increase with Al concentration and are in line with the experiment. The magnitude of the alloying effect on the APB energy correlates with the variation of the ordering energy of the alloy according to the alloying element's position in the 3 d row. The elements from the left side of the 3 d row increase the APB energy of the Ni-based L 12-ordered alloys, while the elements from the right side slightly affect it except Ni. The way to predict the effect of an addition on the {111} APB energy in a multicomponent alloy is discussed.

  11. Ab Initio Classical Dynamics Simulations of CO_2 Line-Mixing Effects in Infrared Bands

    NASA Astrophysics Data System (ADS)

    Lamouroux, Julien; Hartmann, Jean-Michel; Tran, Ha; Snels, Marcel; Stefani, Stefania; Piccioni, Giuseppe

    2013-06-01

    Ab initio calculations of line-mixing effects in CO_2 infrared bands are presented and compared with experiments. The predictions were carried using requantized Classical Dynamics Molecular Simulations (rCDMS) based on an approach previously developed and successfully tested for CO_2 isolated line shapes. Using classical dynamics equations, the force and torque applied to each molecule by the surrounding molecules (described by an ab initio intermolecular potential) are computed at each time step. This enables, using a requantization procedure, to predict dipole and isotropic polarizability auto-correlation functions whose Fourier-Laplace transforms yield the spectra. The quality of the rCDMS calculations is demonstrated by comparisons with measured spectra in the spectral regions of the 3ν_3 and 2ν_1+2ν_2+ν_3 Infrared bands. J.-M. Hartmann, H. Tran, N. H. Ngo, et al., Phys. Rev. Lett. A {87} (2013), 013403. H. Tran, C. Boulet, M. Snels, S. Stefani, J. Quant. Spectrosc. Radiat. Transfer {112} (2011), 925-936.

  12. Ab initio molecular dynamics of solvation effects on reactivity at electrified interfaces.

    PubMed

    Herron, Jeffrey A; Morikawa, Yoshitada; Mavrikakis, Manos

    2016-08-23

    Using ab initio molecular dynamics as implemented in periodic, self-consistent (generalized gradient approximation Perdew-Burke-Ernzerhof) density functional theory, we investigated the mechanism of methanol electrooxidation on Pt(111). We investigated the role of water solvation and electrode potential on the energetics of the first proton transfer step, methanol electrooxidation to methoxy (CH3O) or hydroxymethyl (CH2OH). The results show that solvation weakens the adsorption of methoxy to uncharged Pt(111), whereas the binding energies of methanol and hydroxymethyl are not significantly affected. The free energies of activation for breaking the C-H and O-H bonds in methanol were calculated through a Blue Moon Ensemble using constrained ab initio molecular dynamics. Calculated barriers for these elementary steps on unsolvated, uncharged Pt(111) are similar to results for climbing-image nudged elastic band calculations from the literature. Water solvation reduces the barriers for both C-H and O-H bond activation steps with respect to their vapor-phase values, although the effect is more pronounced for C-H bond activation, due to less disruption of the hydrogen bond network. The calculated activation energy barriers show that breaking the C-H bond of methanol is more facile than the O-H bond on solvated negatively biased or uncharged Pt(111). However, with positive bias, O-H bond activation is enhanced, becoming slightly more facile than C-H bond activation. PMID:27503889

  13. On combining temperature and pressure effects on structural properties of crystals with standard ab initio techniques

    NASA Astrophysics Data System (ADS)

    Erba, A.

    2014-09-01

    A general-purpose, fully automated, computationally efficient implementation is presented of a series of techniques for the simultaneous description of pressure and temperature effects on structural properties of materials, by means of standard ab initio simulations. Equilibrium volume, bulk modulus, thermal expansion coefficient, equation-of-state, Grüneisen parameter, constant-pressure and constant-volume specific heats are computed as a function of temperature and pressure for the simple crystal of diamond and compared with accurate experimental data. Convergence of computed properties with respect to super-cell size is critically discussed. The effect on such properties of the adopted exchange-correlation functional of the density-functional-theory is discussed by considering three different levels of approximation (including hybrids): it is found to be rather small for the temperature dependence of equilibrium volume and bulk modulus, whereas it is quite large as regards their absolute values.

  14. On combining temperature and pressure effects on structural properties of crystals with standard ab initio techniques.

    PubMed

    Erba, A

    2014-09-28

    A general-purpose, fully automated, computationally efficient implementation is presented of a series of techniques for the simultaneous description of pressure and temperature effects on structural properties of materials, by means of standard ab initio simulations. Equilibrium volume, bulk modulus, thermal expansion coefficient, equation-of-state, Grüneisen parameter, constant-pressure and constant-volume specific heats are computed as a function of temperature and pressure for the simple crystal of diamond and compared with accurate experimental data. Convergence of computed properties with respect to super-cell size is critically discussed. The effect on such properties of the adopted exchange-correlation functional of the density-functional-theory is discussed by considering three different levels of approximation (including hybrids): it is found to be rather small for the temperature dependence of equilibrium volume and bulk modulus, whereas it is quite large as regards their absolute values. PMID:25273420

  15. Mapping Enzymatic Catalysis Using the Effective Fragment Molecular Orbital Method: Towards all ab initio Biochemistry

    PubMed Central

    Steinmann, Casper; Fedorov, Dmitri G.; Jensen, Jan H.

    2013-01-01

    We extend the Effective Fragment Molecular Orbital (EFMO) method to the frozen domain approach where only the geometry of an active part is optimized, while the many-body polarization effects are considered for the whole system. The new approach efficiently mapped out the entire reaction path of chorismate mutase in less than four days using 80 cores on 20 nodes, where the whole system containing 2398 atoms is treated in the ab initio fashion without using any force fields. The reaction path is constructed automatically with the only assumption of defining the reaction coordinate a priori. We determine the reaction barrier of chorismate mutase to be kcal mol−1 for MP2/cc-pVDZ and for MP2/cc-pVTZ in an ONIOM approach using EFMO-RHF/6-31G(d) for the high and low layers, respectively. PMID:23593259

  16. Enhanced Magnetoabsorption Oscillations in Semiconductor Nanorings

    NASA Astrophysics Data System (ADS)

    Citrin, David; Maslov, Alex

    2003-03-01

    We present calculations of the interband optical absorption of semiconductor nanoscale rings including essential excitonic effects. We show that an in-plane electric field can significantly enhance the depth of magnetoabsorption oscillations due to Aharonov-Bohm like effects in the optical properties.

  17. Ab initio determination of effective electron-phonon coupling factor in copper

    NASA Astrophysics Data System (ADS)

    Ji, Pengfei; Zhang, Yuwen

    2016-04-01

    The electron temperature Te dependent electron density of states g (ε), Fermi-Dirac distribution f (ε), and electron-phonon spectral function α2 F (Ω) are computed as prerequisites before achieving effective electron-phonon coupling factor Ge-ph. The obtained Ge-ph is implemented into a molecular dynamics (MD) and two-temperature model (TTM) coupled simulation of femtosecond laser heating. By monitoring temperature evolutions of electron and lattice subsystems, the result utilizing Ge-ph from ab initio calculation shows a faster decrease of Te and increase of Tl than those using Ge-ph from phenomenological treatment. The approach of calculating Ge-ph and its implementation into MD-TTM simulation is applicable to other metals.

  18. The effect of enterotoxigenic Escherichia coli F4ab,ac on early-weaned piglets: a gene expression study.

    PubMed

    Schroyen, M; Goddeeris, B M; Stinckens, A; Verhelst, R; Janssens, S; Cox, E; Georges, M; Niewold, T; Buys, N

    2013-03-15

    Diarrhoea in neonatal and early-weaned piglets due to enterotoxigenic Escherichia coli-F4 (ETEC-F4) is an important problem in the pig farming industry. There is substantial evidence for a genetic basis for susceptibility to ETEC-F4 since not all pigs suffer from diarrhoea after an ETEC-F4 infection. A region on SSC13 has been found to be in close linkage to the susceptibility of piglets for ETEC-F4ab,ac. Potential candidate genes on SSC13 have been examined and although some polymorphisms were found to be in linkage disequilibrium with the phenotype, the causative mutation has not yet been found. In this study we are looking at the expression of porcine genes in relation to ETEC-F4ab,ac. With the aid of the Affymetrix GeneChip Porcine Genome Array we were able to find differentially expressed genes between ETEC-F4ab,ac receptor positive (Fab,acR(+)) piglets without diarrhoea and F4ab,acR(+) piglets with diarrhoea or F4ab,acR(-) animals. Since the susceptibility to ETEC-F4ab,ac was described as a Mendelian trait, it is not so surprisingly that only two differentially expressed genes, transferrin receptor (TFRC) and trefoil factor 1 (TFF1), came out of the analysis. Although both genes could pass for functional candidate genes only TFRC also mapped to the region on SSC13 associated with susceptibility for ETEC-F4, which makes TFRC a positional functional candidate gene. Validation by qRT-PCR confirmed the differential expression of TFRC and TFF1. In piglets without diarrhoea, the expression of both genes was higher in F4ab,acR(+) than in F4ab,acR(-) piglets. Similarly, TFRC and TFF1 expression in F4ab,acR(+) piglets without diarrhoea was also higher than in F4ab,acR(+) piglets with diarrhoea. Consequently, although both genes might not play a role as receptor for F4 fimbriae, they could be of great importance during an ETEC-F4 outbreak. An upregulation of TFRC can be a consequence of the piglets ability to raise an effective immune response. An elevation of TFF1, a

  19. How to Test Atom and Neutron Neutrality with Atom Interferometry

    SciTech Connect

    Arvanitaki, Asimina; Dimopoulos, Savas; Geraci, Andrew A.; Hogan, Jason; Kasevich, Mark

    2008-03-28

    We propose an atom-interferometry experiment based on the scalar Aharonov-Bohm effect which detects an atom charge at the 10{sup -28}e level, and improves the current laboratory limits by 8 orders of magnitude. This setup independently probes neutron charges down to 10{sup -28}e, 7 orders of magnitude below current bounds.

  20. How to test atom and neutron neutrality with atom interferometry.

    PubMed

    Arvanitaki, Asimina; Dimopoulos, Savas; Geraci, Andrew A; Hogan, Jason; Kasevich, Mark

    2008-03-28

    We propose an atom-interferometry experiment based on the scalar Aharonov-Bohm effect which detects an atom charge at the 10{-28}e level, and improves the current laboratory limits by 8 orders of magnitude. This setup independently probes neutron charges down to 10{-28}e, 7 orders of magnitude below current bounds. PMID:18517846

  1. Suppression of decoherence in a graphene monolayer ring

    SciTech Connect

    Smirnov, D. Rode, J. C.; Haug, R. J.

    2014-08-25

    The influence of high magnetic fields on coherent transport is investigated. A monolayer graphene quantum ring is fabricated and the Aharonov-Bohm effect is observed. For increased magnitude of the magnetic field, higher harmonics appear. This phenomenon is attributed to an increase of the phase coherence length due to reduction of spin flip scattering.

  2. Nontrivial systems and the necessity of the scalar quantum mechanics axioms

    NASA Astrophysics Data System (ADS)

    Kotůlek, Jan

    2009-06-01

    We discuss the necessity of the axioms of scalar quantum mechanics introduced by Paschke and clearly demonstrate their geometric and/or physical meaning. We show that reasonable nonrelativistic quantum mechanics is exactly specified by the axioms. A system describing the electric Aharonov-Bohm effect is presented. It illustrates the topological obstructions for the existence of a Hamiltonian.

  3. Testing Atom and Neutron Neutrality with Atom Interferometry

    SciTech Connect

    Arvanitaki, Asimina; Dimopoulos, Savas; Geraci, Andrew A.; Hogan, Jason; Kasevich, Mark; /Stanford U., Phys. Dept.

    2008-01-07

    We propose an atom-interferometry experiment based on the scalar Aharonov-Bohm effect which detects an atom charge at the 10{sup -28} e level, and improves the current laboratory limits by 8 orders of magnitude. This setup independently probes neutron charges down to 10{sup 28} e, 7 orders of magnitude below current bounds.

  4. Ab initio molecular dynamics study of polarization effects on ionic hydration in aqueous AlCl3 solution

    NASA Astrophysics Data System (ADS)

    Ikeda, Takashi; Hirata, Masaru; Kimura, Takaumi

    2003-12-01

    The solvation shell structure and dynamics of Al3+ and Cl- in an aqueous solution of 0.8 M AlCl3 are studied under ambient conditions by using an ab initio molecular dynamics method. The solvation structures obtained from our ab initio simulations are in good agreement with the experimental ones for both Al3+ and Cl-. A detailed analysis of intramolecular geometry of hydration waters and dipole moments of the ingredients shows that the polarization has substantial effects on the structures and dynamics of both the cation and anion hydration shells. Implications for metal hydrolysis of Al3+ will also be given.

  5. Ab initio study of the effect of vacancies on the thermal conductivity of boron arsenide

    NASA Astrophysics Data System (ADS)

    Protik, Nakib Haider; Carrete, Jesús; Katcho, Nebil A.; Mingo, Natalio; Broido, David

    2016-07-01

    Using a first principles theoretical approach, we show that vacancies give anomalously strong suppression of the lattice thermal conductivity κ of cubic Boron arsenide (BAs), which has recently been predicted to have an exceptionally high κ . This effect is tied to the unusually large phonon lifetimes in BAs and results in a stronger reduction in the BAs κ than occurs in diamond. The large changes in bonding around vacancies cannot be accurately captured using standard perturbative methods and are instead treated here using an ab initio Green function approach. As and B vacancies are found to have similar effects on κ . In contrast, we show that commonly used mass disorder models for vacancies fail for large mass ratio compounds such as BAs, incorrectly predicting much stronger (weaker) phonon scattering when the vacancy is on the heavy (light) atom site. The quantitative treatment given here contributes to fundamental understanding of the effect of point defects on thermal transport in solids and provides guidance to synthesis efforts to grow high quality BAs.

  6. Ab initio approach to effective single-particle energies in doubly closed shell nuclei

    NASA Astrophysics Data System (ADS)

    Duguet, T.; Hagen, G.

    2012-03-01

    The present work discusses, from an ab initio standpoint, the definition, the meaning, and the usefulness of effective single-particle energies (ESPEs) in doubly closed shell nuclei. We perform coupled-cluster calculations to quantify to what extent selected closed-shell nuclei in the oxygen and calcium isotopic chains can effectively be mapped onto an effective independent-particle picture. To do so, we revisit in detail the notion of ESPEs in the context of strongly correlated many-nucleon systems and illustrate the necessity of extracting ESPEs through the diagonalization of the centroid matrix, as originally argued by Baranger. For the purpose of illustration, we analyze the impact of correlations on observable one-nucleon separation energies and nonobservable ESPEs in selected closed-shell oxygen and calcium isotopes. We then state and illustrate the nonobservability of ESPEs. Similarly to spectroscopic factors, ESPEs can indeed be modified by a redefinition of inaccessible quantities while leaving actual observables unchanged. This leads to the absolute necessity of employing consistent structure and reaction models based on the same nuclear Hamiltonian to extract the shell structure in a meaningful fashion from experimental data.

  7. Ab initio calculations of cooperativity effects on clusters of methanol, ethanol, 1-propanol, and methanethiol

    SciTech Connect

    Sum, A.K.; Sandler, S.I.

    2000-02-17

    The results of ab initio calculations for cyclic clusters of methanol, ethanol, 1-propanol, and methanethiol are presented. Dimer, trimer, and tetramer clusters of all four compounds are studied, as are pentamer and hexamer clusters of methanol. From optimized clusters at HG/6--31G**, total energies and binding energies were calculated with both the HF and MP2 theories using the aug-cc-pVDZ basis set. Accurate binding energies were also calculated for the dimer and trimer of methanol using symmetry-adapted perturbation theory with the same basis set. Intermolecular and intramolecular distances, charge distribution of binding sites, binding energies, and equilibrium constants were computed to determine the hydrogen bond cooperativity effect for each species. The cooperativity effect, exclusive to hydrogen bonding systems, results form specific forces among the molecules, in particular charge-transfer processes and the greater importance of interactions between molecules not directly hydrogen bonded because of the longer range of the interactions. The ratios of equilibrium constants for forming multimer hydrogen bonds to that for dimer hydrogen bond formation increase rapidly with the cluster size, in contrast to the constant value commonly used in thermodynamic models for hydrogen bonding liquids.

  8. Optical properties of surfaces with supercell ab initio calculations: Local-field effects

    NASA Astrophysics Data System (ADS)

    Tancogne-Dejean, Nicolas; Giorgetti, Christine; Véniard, Valérie

    2015-12-01

    Surface optical and electronic properties are crucial for material science and have implications in fields as various as nanotechnology, nonlinear optics, and spectroscopies. In particular, the huge variation of electronic density perpendicular to the surface is expected to play a key role in absorption due to local-field effects. Numerous state-of-the-art theoretical and numerical ab initio formalisms developed for studying these properties are based on supercell approaches, in reciprocal space, due to their efficiency. In this paper, we show that the standard scheme fails for the out-of-plane optical response of the surface. This response is interpreted using the "effective-medium theory" with vacuum and also in terms of interaction between replicas, as the supercell approach implies a periodicity which is absent in the real system. We propose an alternative formulation, also based on the supercell, for computing the macroscopic dielectric function. Application to the clean Si(001) 2 ×1 surface allows us to present the effect of the local fields for both peak positions and line shape on the bulk and surface contributions. It shows how local fields built up for the in-plane and out-of-plane dielectric responses of the surface. In addition to their conceptual impact, our results explain why the standard approach gives reliable predictions for the in-plane components, leading to correct reflectance anisotropy spectra. Our scheme can be further generalized to other low-dimensional geometries, such as clusters or nanowires, and open the way to nonlinear optics for surfaces.

  9. Ab initio molecular dynamics with nuclear quantum effects at classical cost: Ring polymer contraction for density functional theory.

    PubMed

    Marsalek, Ondrej; Markland, Thomas E

    2016-02-01

    Path integral molecular dynamics simulations, combined with an ab initio evaluation of interactions using electronic structure theory, incorporate the quantum mechanical nature of both the electrons and nuclei, which are essential to accurately describe systems containing light nuclei. However, path integral simulations have traditionally required a computational cost around two orders of magnitude greater than treating the nuclei classically, making them prohibitively costly for most applications. Here we show that the cost of path integral simulations can be dramatically reduced by extending our ring polymer contraction approach to ab initio molecular dynamics simulations. By using density functional tight binding as a reference system, we show that our ring polymer contraction scheme gives rapid and systematic convergence to the full path integral density functional theory result. We demonstrate the efficiency of this approach in ab initio simulations of liquid water and the reactive protonated and deprotonated water dimer systems. We find that the vast majority of the nuclear quantum effects are accurately captured using contraction to just the ring polymer centroid, which requires the same number of density functional theory calculations as a classical simulation. Combined with a multiple time step scheme using the same reference system, which allows the time step to be increased, this approach is as fast as a typical classical ab initio molecular dynamics simulation and 35× faster than a full path integral calculation, while still exactly including the quantum sampling of nuclei. This development thus offers a route to routinely include nuclear quantum effects in ab initio molecular dynamics simulations at negligible computational cost. PMID:26851913

  10. Metformin Enhances the Therapy Effects of Anti-IGF-1R mAb Figitumumab to NSCLC.

    PubMed

    Cao, Hongxin; Dong, Wei; Qu, Xiao; Shen, Hongchang; Xu, Jun; Zhu, Linhai; Liu, Qi; Du, Jiajun

    2016-01-01

    The insulin-like growth factor (IGF) signaling system plays a critical role in tumorigenesis, highlighting the potential of targeting IGF-1R as an anti-cancer therapy. Although multiple anti-IGF-1R monoclonal antibody (mAb) drugs have been developed, challenges remain in the validation of the therapeutic effects and understanding the molecular mechanism of these mAbs. Herein, we conducted a study to validate the effect of Figitumumab (CP), an anti-IGF-1R mAb, in a panel of non-small cell lung cancer (NSCLC) cell lines. We found all tested cell lines were sensitive to CP, and CP could block IGF-1R and the downstream PI3K/AKT pathway activation. Unexpectedly, we found CP could activate ERK signaling pathway in IGF-1R kinase independent manner, which we further verified was mainly mediated by β-arrestin2. We also investigated the anti-tumor effect of metformin alone as well as its combination with CP to target NSCLC. Metformin could target IGF-1R signaling pathway by attenuating PI3K/AKT and MEK/ERK signaling pathways and down-regulating IGF-1R. Finally, we found that combining metformin with CP could further induce IGF-1R down-regulation and was more effective to target NSCLC cells. Our data suggests the combining of metformin with CP has additive therapeutic value against NSCLC. PMID:27488947

  11. Metformin Enhances the Therapy Effects of Anti-IGF-1R mAb Figitumumab to NSCLC

    PubMed Central

    Cao, Hongxin; Dong, Wei; Qu, Xiao; Shen, Hongchang; Xu, Jun; Zhu, Linhai; Liu, Qi; Du, Jiajun

    2016-01-01

    The insulin-like growth factor (IGF) signaling system plays a critical role in tumorigenesis, highlighting the potential of targeting IGF-1R as an anti-cancer therapy. Although multiple anti-IGF-1R monoclonal antibody (mAb) drugs have been developed, challenges remain in the validation of the therapeutic effects and understanding the molecular mechanism of these mAbs. Herein, we conducted a study to validate the effect of Figitumumab (CP), an anti-IGF-1R mAb, in a panel of non-small cell lung cancer (NSCLC) cell lines. We found all tested cell lines were sensitive to CP, and CP could block IGF-1R and the downstream PI3K/AKT pathway activation. Unexpectedly, we found CP could activate ERK signaling pathway in IGF-1R kinase independent manner, which we further verified was mainly mediated by β-arrestin2. We also investigated the anti-tumor effect of metformin alone as well as its combination with CP to target NSCLC. Metformin could target IGF-1R signaling pathway by attenuating PI3K/AKT and MEK/ERK signaling pathways and down-regulating IGF-1R. Finally, we found that combining metformin with CP could further induce IGF-1R down-regulation and was more effective to target NSCLC cells. Our data suggests the combining of metformin with CP has additive therapeutic value against NSCLC. PMID:27488947

  12. Within-pair differences in a-b ridge count asymmetry in monozygotic twins: evidence for a placental proximity effect.

    PubMed

    Bogle, A C; Reed, T; Norton, J A

    1994-01-01

    Asymmetry of a-b ridge count, a dermatoglyphic trait in the second interdigital (ID II) palmar area was studied in 314 identical (MZ) twin-pairs of known placental type. Statistically significant differences were observed for the variability of a-b ridge count with respect to placentation. Monochorionic MZ pairs displayed more within-pair variability than dichorionic MZ twins. Within dichorionic pairs, greater variability was observed in MZ twins when pairs with fused placentas were compared with those with separate placentas. A similar pattern of greater variability in dichorionic fused versus dichorionic separate placentas was also found in 121 same sex dizygotic twin-pairs. The pattern of within-pair differences was consistent with a placental proximity effect like that known for the variability in birth weight in twins. PMID:8039800

  13. Ab initio Based Modeling of Radiation Effects in Multi-Component Alloys: Final Scientific/Technical Report

    SciTech Connect

    Dane Morgan

    2010-06-10

    The project began March 13, 2006, allocated for three years, and received a one year extension from March 13, 2009 to March 12, 2010. It has now completed 48 of 48 total months. The project was focused on using ab initio methods to gain insights into radiation induced segregation (RIS) in Ni-Fe-Cr alloys. The project had the following key accomplishments • Development of a large database of ab initio energetics that can be used by many researchers in the future for increased understanding of this system. For example, we have the first calculations showing a dramatic stabilization effect of Cr-Cr interstitial dumbbells in Ni. • Prediction of both vacancy and interstitial diffusion constants for Ni-Cr and Ni-Fe for dilute Cr and Fe. This work included generalization of widely used multifrequency models to make use of ab initio derived energetics and thermodynamics. • Prediction of qualitative trends of RIS from vacancy and interstitial mechanisms, suggesting the two types of defect fluxes drive Cr RIS in opposite directions. • Detailed kinetic Monte Carlo modeling of diffusion by vacancy mechanism in Ni-Cr as a function of Cr concentration. The results demonstrate that Cr content can have a significant effect on RIS. • Development of a quantitative RIS transport model, including models for thermodynamic factors and boundary conditions.

  14. Postural Change Effects on Infants' AB Task Performance: Visual, Postural, or Spatial?

    ERIC Educational Resources Information Center

    Lew, Adina R.; Hopkins, Brian; Owen, Laura H.; Green, Michael

    2007-01-01

    Smith and colleagues (Smith, L. B., Thelen, E., Titzer, R., & McLin, D. (1999). Knowing in the context of acting: The task dynamics of the A-not-B error. "Psychological Review, 106," 235-260) demonstrated that 10-month-olds succeed on a Piagetian AB search task if they are moved from a sitting position to a standing position between A and B…

  15. Remembering AB

    NASA Astrophysics Data System (ADS)

    Belyayev, S. T.

    2013-06-01

    In 1947 I became a second-year student at Moscow State University's Physics and Engineering Department, where a part of the week's classes were taught at base organizations. Our group's base was the future Kurchatov Institute, at that time known as the mysterious "Laboratory N^circ 2," and later as LIPAN. . Besides group lectures and practical work at the experimental laboratories, we also had access to the general seminars which Igor Vasilyevich Kurchatov tried to hold, with Leonid Vasilyevich Groshev filling in when he was absent. At the seminar, theorists spoke as welcome co-presenters and commentators. In 1949 I felt ready to approach A. B. Migdal to ask if I could transfer to his theoretical sector. In response, he suggested a number of simple qualitative problems, which I then successfully solved. (Incidentally, AB used the very same "introductory problems" for screening many generations of students.) So I wound up among AB's students. From 1952 on (for 10 years) I also served as an employee of the Migdal Sector. My memoirs here are mainly inspired by these years of constant communication with AB. After my departure for Novosibirsk in 1962, although our meetings still took place, they became occasional....

  16. MicroRNA-200a/b influenced the therapeutic effects of curcumin in hepatocellular carcinoma (HCC) cells.

    PubMed

    Liang, Hung-Hua; Wei, Po-Li; Hung, Chin-Sheng; Wu, Chun-Te; Wang, Weu; Huang, Ming-Te; Chang, Yu-Jia

    2013-10-01

    MicroRNAs (miRNAs) play an essential role in regulating gene expression in normal and malignant cells. Expression of the microRNA-200 (miR-200) family has been correlated with malignancy in cancers. However, whether miR-200a/b plays a role in curcumin-mediated treatment of hepatocellular carcinoma (HCC) is unknown. We performed miRNA array analyses in two different HCC cell lines (HepG2 and HepJ5). The expression patterns of miR-200 family members were assessed with real-time PCR. We overexpressed miR-200 family members using a lentiviral system and selected stably transduced clones with antibiotics. The anticancer effects of curcumin on J5-200a, J5-200b, and J5-control cells were assessed by MTT assay, flow cytometry cell cycle analysis, and TUNEL assay. We found that HepG2 cells, which were more resistant to curcumin treatment than HepJ5 cells, expressed higher levels of miR-200a/b. The MTT assay revealed that the overexpression of miR-200a/b in HepJ5 cells conferred enhanced resistance to curcumin treatment compared with the control cells. By cell cycle analysis and TUNEL assay, we found that apoptosis was increased dramatically in J5-control cells compared with J5-200a and J5-200b cells after curcumin treatment. Finally, we evaluated the levels of Bcl-2, Bax, and Bad, and found a decrease of Bcl-2 levels and increase of Bad levels in the J5-control cells treated with curcumin. The expression levels of miR-200a/b might determine the therapeutic efficacy of curcumin on HCC cells. PMID:23760980

  17. Isovector splitting of nucleon effective masses, ab initio benchmarks and extended stability criteria for Skyrme energy functionals

    SciTech Connect

    Lesinski, T.; Meyer, J.

    2006-10-15

    We study the effect of the splitting of neutron and proton effective masses with isospin asymmetry on the properties of the Skyrme energy density functional. We discuss the ability of the latter to predict observables of infinite matter and finite nuclei, paying particular attention to controlling the agreement with ab initio predictions of the spin-isospin content of the nuclear equation of state, as well as diagnosing the onset of finite size instabilities, which we find to be of critical importance. We show that these various constraints cannot be simultaneously fulfilled by the standard Skyrme force, calling at least for an extension of its P-wave part.

  18. Glaucoma Surgery Calculator: Limited Additive Effect of Phacoemulsification on Intraocular Pressure in Ab Interno Trabeculectomy

    PubMed Central

    Schuman, Joel S.; Brown, Eric N.

    2016-01-01

    Purpose To compare intraocular pressure (IOP) reduction and to develop a predictive surgery calculator based on the results between trabectome-mediated ab interno trabeculectomy in pseudophakic patients versus phacoemulsification combined with trabectome-mediated ab interno trabeculectomy in phakic patients. Methods This observational surgical cohort study analyzed pseudophakic patients who received trabectome-mediated ab interno trabeculectomy (AIT) or phacoemulsification combined with AIT (phaco-AIT). Follow up for less than 12 months or neovascular glaucoma led to exclusion. Missing data was imputed by generating 5 similar but non-identical datasets. Groups were matched using Coarsened Exact Matching based on age, gender, type of glaucoma, race, preoperative number of glaucoma medications and baseline intraocular pressure (IOP). Linear regression was used to examine the outcome measures consisting of IOP and medications. Results Of 949 cases, 587 were included consisting of 235 AIT and 352 phaco-AIT. Baseline IOP between groups was statistically significant (p≤0.01) in linear regression models and was minimized after Coarsened Exact Matching. An increment of 1 mmHg in baseline IOP was associated with a 0.73±0.03 mmHg IOP reduction. Phaco-AIT had an IOP reduction that was only 0.73±0.32 mmHg greater than that of AIT. The resulting calculator to determine IOP reduction consisted of the formula -13.54+0.73 × (phacoemulsification yes:1, no:0) + 0.73 × (baseline IOP) + 0.59 × (secondary open angle glaucoma yes:1, no:0) + 0.03 × (age) + 0.09 × (medications). Conclusions This predictive calculator for minimally invasive glaucoma surgery can assist clinical decision making. Only a small additional IOP reduction was observed when phacoemulsification was added to AIT. Patients with a higher baseline IOP had a greater IOP reduction. PMID:27077914

  19. ParaDynamics: An Effective and Reliable Model for Ab Initio QM/MM Free Energy Calculations and Related Tasks

    PubMed Central

    Plotnikov, Nikolay; Kamerlin, Shina Caroline Lynn; Warshel, Arieh

    2011-01-01

    Recent years have seen tremendous effort in the development of approaches with which to obtain quantum mechanics/molecular mechanics (QM/MM) free energies for reactions in the condensed phase. Nevertheless, there remain significant challenges to address, particularly the high computational cost involved in performing proper configurational sampling and in particular in obtaining ab initio QM/MM (QM(ai)/MM) free energy surfaces. One increasingly popular approach that seems to offer an ideal way to progress in this direction is the elegant metadynamics (MTD) approach. However, in the current work we point out the subtle efficiency problems associated with this approach, and illustrate that we have at hand what is arguably a more powerful approach. More specifically, we demonstrate the effectiveness of an updated version of our original idea of using a classical reference potential for QM(ai)/MM calculations [J. Phys. Chem. B. 102 (1998), 2293)], which we refer to as “paradynamics” (PD). This approach is based on the use of an empirical valence bond (EVB) reference potential, which is already similar to the real ab initio potential. The reference potential is fitted to the ab initio potential by an iterative and, to a great degree, automated refinement procedure. The corresponding free energy profile is then constructed using the refined EVB potential, and the linear response approximation (LRA) is used to evaluate the QM(ai)/MM activation free energy barrier. The automated refinement of the EVB surface (and thus the reduction of the difference between the reference and ab initio potentials) is a key factor in accelerating the convergence of the LRA approach. We apply our PD approach to a test reaction, namely the SN2 reaction between chloride ion and methyl chloride, and demonstrate that, at present, this approach is far more powerful and cost effective than the metadynamics approach (at least in its current implementation). We also discuss the general features

  20. Effects of Cry1Ab Transgenic Maize on Lifecycle and Biomarker Responses of the Earthworm, Eisenia Andrei

    PubMed Central

    van der Merwe, Frances; Bezuidenhout, Carlos; van den Berg, Johnnie; Maboeta, Mark

    2012-01-01

    A 28-day study was conducted to determine the effects of the Bacillus thuringiensis Cry1Ab toxin on the earthworm Eisenia andrei. Previously, investigations have been limited to life-cycle level effects of this protein on earthworms, and mostly on E. fetida. In this study several endpoints were compared which included biomass changes, cocoon production, hatching success, a cellular metal-stress biomarker (Neutral Red Retention Time; NRRT) and potential genotoxic effects in terms of Randomly Amplified Polymorphic DNA sequences (RAPDs). NRRT results indicated no differences between treatments (p > 0.36), and NRRT remained the same for both treatments at different times during the experiment (p = 0.18). Likewise, no significant differences were found for cocoon production (p = 0.32) or hatching success (p = 0.29). Conversely, biomass data indicated a significant difference between the control treatment and the Bt treatment from the second week onwards (p < 0.001), with the Bt treatment losing significantly more weight than the isoline treatment. Possible confounding factors were identified that might have affected the differences in weight loss between groups. From the RAPD profiles no conclusive data were obtained that could link observed genetic variation to exposure of E. andrei to Cry1Ab proteins produced by Bt maize. PMID:23235452

  1. Effects of Cry1Ab transgenic maize on lifecycle and biomarker responses of the earthworm, Eisenia andrei.

    PubMed

    van der Merwe, Frances; Bezuidenhout, Carlos; van den Berg, Johnnie; Maboeta, Mark

    2012-01-01

    A 28-day study was conducted to determine the effects of the Bacillus thuringiensis Cry1Ab toxin on the earthworm Eisenia andrei. Previously, investigations have been limited to life-cycle level effects of this protein on earthworms, and mostly on E. fetida. In this study several endpoints were compared which included biomass changes, cocoon production, hatching success, a cellular metal-stress biomarker (Neutral Red Retention Time; NRRT) and potential genotoxic effects in terms of Randomly Amplified Polymorphic DNA sequences (RAPDs). NRRT results indicated no differences between treatments (p > 0.36), and NRRT remained the same for both treatments at different times during the experiment (p = 0.18). Likewise, no significant differences were found for cocoon production (p = 0.32) or hatching success (p = 0.29). Conversely, biomass data indicated a significant difference between the control treatment and the Bt treatment from the second week onwards (p < 0.001), with the Bt treatment losing significantly more weight than the isoline treatment. Possible confounding factors were identified that might have affected the differences in weight loss between groups. From the RAPD profiles no conclusive data were obtained that could link observed genetic variation to exposure of E. andrei to Cry1Ab proteins produced by Bt maize. PMID:23235452

  2. Cry1Ab Treatment Has No Effects on Viability of Cultured Porcine Intestinal Cells, but Triggers Hsp70 Expression

    PubMed Central

    Bondzio, Angelika; Lodemann, Ulrike; Weise, Christoph; Einspanier, Ralf

    2013-01-01

    In vitro testing can contribute to reduce the risk that the use of genetically modified (GM) crops and their proteins show unintended toxic effects. Here we introduce a porcine intestinal cell culture (IPEC-J2) as appropriate in vitro model and tested the possible toxic potential of Cry1Ab protein, commonly expressed in GM-maize. For comprehensive risk assessment we used WST-1 conversion and ATP content as metabolic markers for proliferation, lactate dehydrogenase release as indicator for cells with compromised membrane and transepithelial electrical resistance as parameter indicating membrane barrier function. The results were compared to the effects of valinomycin, a potassium ionophore, known to induce cytotoxic effects in most mammalian cell types. Whereas no toxicity was observed after Cry1Ab treatment, valinomycin induced a decrease in IPEC-J2 viability. This was confirmed by dynamic monitoring of cellular responses. Additionally, two dimensional differential in-gel electrophoresis was performed. Only three proteins were differentially expressed. The functions of these proteins were associated with responses to stress. The up-regulation of heat shock protein Hsp70 was verified by Western blotting as well as by enzyme-linked immunosorbent assay and may be related to a protective function. These findings suggest that the combination of in vitro testing and proteomic analysis may serve as a promising tool for mechanism based safety assessment. PMID:23861753

  3. Communication: Ab initio simulations of hydrogen-bonded ferroelectrics: Collective tunneling and the origin of geometrical isotope effects

    SciTech Connect

    Wikfeldt, K. T.; Michaelides, A.

    2014-01-28

    Ab initio simulations that account for nuclear quantum effects have been used to examine the order-disorder transition in squaric acid, a prototypical H-bonded antiferroelectric crystal. Our simulations reproduce the >100 K difference in transition temperature observed upon deuteration as well as the strong geometrical isotope effect observed on intermolecular separations within the crystal. We find that collective transfer of protons along the H-bonding chains – facilitated by quantum mechanical tunneling – is critical to the order-disorder transition and the geometrical isotope effect. This sheds light on the origin of isotope effects and the importance of tunneling in squaric acid which likely extends to other H-bonded ferroelectrics.

  4. Fano effect in an AB interferometer with a quantum dot side-coupled to a single Majorana bound state

    NASA Astrophysics Data System (ADS)

    Zeng, Qi-Bo; Chen, Shu; Lü, Rong

    2016-02-01

    We study the conductance and interference effects through an AB interferometer with an embedded quantum dot (QD) side-coupled to a single Majorana bound state (MBS) by using non-equilibrium Green's function method. The energy levels appearing in the QD are calculated by diagonalizing the Hamiltonian of the embedded QD-MBS system. When the single QD energy level ɛ0 is set to 0, there are three discrete energy levels in the QD appearing at around ω = 0, ±√{ ɛM2 + 2λ2 } due to the coupling with MBS where ɛM is the coupling strength between the two MBSs at the two ends of the nanowire and λ is the coupling strength between the MBS and the QD. Asymmetric Fano lineshapes are found around these levels in the conductance due to the interference between electrons traversing through different paths. The phase shift of electrons through the QD changes from π / 2 to - π / 2 at each of these three energy values. However, the phase does not vary smoothly between these three energy levels but shows severe changes from - π / 2 to π / 2 at ω = ±√{ ɛM2 +λ2 }. As a comparison, we also study the similar AB interferometer in which the QD-MBS system is replaced by a normal QD-QD system or a simple single QD system, which shows only two or one Fano peak and the phase shifts from π / 2 to - π / 2 only at the Fano peaks. These differences reflect the distinct influences of Majorana bound state on the transport properties of AB interferometer.

  5. Ab-initio study of pressure effects and hydrogen impurity in HgO

    NASA Astrophysics Data System (ADS)

    Choi, Minseok; Park, Chul-Hong

    2016-06-01

    Through ab-initio pseudopotential calculations, we investigated the deformation potential of HgO semiconductors and the structural stabilities of various crystal structures under pressure. We also investigated the microscopic structure of the hydrogen (H) impurity in HgO. Especially the state of hydrogen atoms captured by an acceptor-like Hg-vacancy (V Hg ) is focused on. The location of H is found to be very different from the original Hg-site, forming a strong H-O bond. The capture two H atoms by V Hg is found to be energetically favorable: the binding energy for one H and the second H are 1.01 eV and 0.07 eV, respectively.

  6. Ab initio study of the effect of vacancies on the thermal conductivity

    NASA Astrophysics Data System (ADS)

    Protik, Nakib; Carrete, Jesus; Mingo, Natalio; Katcho, Nebil; Broido, David

    Point defects and vacancies in particular can have a profound impact on phonon thermal transport. Examples are seen in diamond and cubic boron arsenide where large C and As vacancy concentrations give much lower thermal conductivity than expected. Here, we calculate the phonon-vacancy scattering rates using an ab initioGreen's function approach, which treats the scattering to all orders in contrast to standard perturbation theory approaches. The lattice thermal conductivity, k, is calculated from first principles by solving the Boltzmann transport equation for phonons, with interatomic force constants determined using density functional theory. The reduction in k with vacancy defect density is assessed. The phonon-vacancy scattering can show significant differences using the Green's function method compared to what would be predicted from the perturbative Born approximation, consistent with previous findings for diamond.

  7. Pressure effect on elastic anisotropy of crystals from ab initio simulations: the case of silicate garnets.

    PubMed

    Mahmoud, A; Erba, A; Doll, K; Dovesi, R

    2014-06-21

    A general methodology has been devised and implemented into the solid-state ab initio quantum-mechanical Crystal program for studying the evolution under geophysical pressure of the elastic anisotropy of crystalline materials. This scheme, which fully exploits both translational and point symmetry of the crystal, is developed within the formal frame of one-electron Hamiltonians and atom-centered basis functions. Six silicate garnet end-members, among the most important rock-forming minerals of the Earth's mantle, are considered, whose elastic anisotropy is fully characterized under high hydrostatic compressions, up to 60 GPa. The pressure dependence of azimuthal anisotropy and shear-wave birefringence of seismic wave velocities for these minerals are accurately simulated and compared with available single-crystal measurements. PMID:24952556

  8. Pressure effect on elastic anisotropy of crystals from ab initio simulations: The case of silicate garnets

    SciTech Connect

    Mahmoud, A.; Erba, A. Dovesi, R.; Doll, K.

    2014-06-21

    A general methodology has been devised and implemented into the solid-state ab initio quantum-mechanical CRYSTAL program for studying the evolution under geophysical pressure of the elastic anisotropy of crystalline materials. This scheme, which fully exploits both translational and point symmetry of the crystal, is developed within the formal frame of one-electron Hamiltonians and atom-centered basis functions. Six silicate garnet end-members, among the most important rock-forming minerals of the Earth's mantle, are considered, whose elastic anisotropy is fully characterized under high hydrostatic compressions, up to 60 GPa. The pressure dependence of azimuthal anisotropy and shear-wave birefringence of seismic wave velocities for these minerals are accurately simulated and compared with available single-crystal measurements.

  9. Nontarget organism effects tests on eCry3.1Ab and their application to the ecological risk assessment for cultivation of Event 5307 maize.

    PubMed

    Burns, Andrea; Raybould, Alan

    2014-12-01

    Event 5307 transgenic maize produces the novel insecticidal protein eCry3.1Ab, which is active against certain coleopteran pests such as Western corn rootworm (Diabrotica virgifera virgifera). Laboratory tests with representative nontarget organisms (NTOs) were conducted to test the hypothesis of no adverse ecological effects of cultivating Event 5307 maize. Estimates of environmental eCry3.1Ab concentrations for each NTO were calculated from the concentrations of eCry3.1Ab produced by 5307 maize in relevant plant tissues. Nontarget organisms were exposed to diets containing eCry3.1Ab or diets comprising Event 5307 maize tissue and evaluated for effects compared to control groups. No statistically significant differences in survival were observed between the control group and the group exposed to eCry3.1Ab in any organism tested. Measured eCry3.1Ab concentrations in the laboratory studies were equal to or greater than the most conservative estimates of environmental exposure. The laboratory studies corroborate the hypothesis of negligible ecological risk from the cultivation of 5307 maize. PMID:24407432

  10. The effects of a single intravenous injection of novel activin A/BMP-2 (AB204) on toxicity and the respiratory and central nervous systems.

    PubMed

    Yoon, Byung-Hak; Lee, Jae Hyup; Na, Kyuheum; Ahn, Chihoon; Cho, Jongho; Ahn, Hyun Chan; Choi, Jungyoun; Oh, Hyosun; Kim, Byong Moon; Choe, Senyon

    2016-07-01

    The purpose of this study was to determine the effects of a single intravenous injection of a novel osteoinductive material, activin A/BMP-2 (AB204), to rodents on toxicity and their respiratory functions and central nervous system (CNS). A single intravenous injection of AB204 was given to Sprague-Dawley (SD) rats in doses of 0, 0.625, 2.5 and 10 mg/kg to observe the mortality rate, the general symptoms for 14 days. The experimental groups were also given 0.2, 0.4 and 0.8 mg/kg of AB204, respectively, and the respiration rate, the tidal volume and the minute volume were measured for 240 min. The experimental groups of imprinting control region (ICR) mice were given a single intravenous injection of 0.2, 0.4 and 0.8 mg/kg of AB204, respectively. Their body temperature was taken and general behaviors were observed to evaluate the effect of AB204 on the CNS for 240 min. The study on toxicity of a single intravenous injection found no death or abnormal symptoms, abnormal findings from autopsy, or abnormal body weight gain or loss in all the experimental groups. No abnormal variation associated with the test substance was observed in the respiration rate, the tidal volume, the minute volume, body temperature or the general behaviors. On the basis of these results, the approximate lethal dose of AB204 for a single intravenous injection exceeds 10 mg/kg for SD rats and a single intravenous injection of ≤0.8 mg/kg AB204 has no effect on their respiratory system for SD rat and no effect on their CNS for ICR mice. PMID:26446865

  11. Spin-orbit effect on the magnetic shielding constant using the ab initio UHF method: tin tetrahalides

    NASA Astrophysics Data System (ADS)

    Kaneko, H.; Hada, M.; Nakajima, T.; Nakatsuji, H.

    1996-10-01

    The 119Sn NMR chemical shifts of SnX 4(X=H, Cl, Br and I) and SnBr 4- nI n ( n = 1, 2, 3) are calculated by the ab initio UHF method including the spin-orbit (SO) interaction combined with the finite perturbation method. The calculated Sn chemical shifts are in good agreement with experiment when the SO interaction is included. As the halogen ligand becomes heavier, the SO effect increases and the chemical shift moves to a higher field. The normal halogen dependence by the substitution from Cl to I in tin tetrahalides is reproduced only when the SO interaction is included. The origin of the SO effect is ascribed to the Fermi contact term.

  12. Effects of boron-nitride substrates on Stone-Wales defect formation in graphene: An ab initio molecular dynamics study

    SciTech Connect

    Jin, K.; Xiao, H. Y.; Zhang, Y.; Weber, W. J.

    2014-05-19

    Ab initio molecular dynamics simulations are performed to investigate the effects of a boron nitride (BN) substrate on Stone-Wales (SW) defect formation and recovery in graphene. It is found that SW defects can be created by an off-plane recoil atom that interacts with the BN substrate. A mechanism with complete bond breakage for formation of SW defects in suspended graphene is also revealed for recoils at large displacement angles. In addition, further irradiation can result in recovery of the SW defects through a bond rotation mechanism in both graphene and graphene/BN, and the substrate has little effect on the recovery process. This study indicates that the BN substrate enhances the irradiation resistance of graphene.

  13. Fano quadrupole in a nanoscale ring

    NASA Astrophysics Data System (ADS)

    Satanin, Arkady; Klimeck, Gerhard

    2005-03-01

    In solid state systems such as Aharonov-Bohm (AB) rings, two-dimensional electronic waveguides, and barriers, interference of a localized wave with propagating states produces Fano resonances in the conductance. The scattering amplitude near a Fano zero-pole pair behaves like the amplitude of a dipole when the pole and the zero play the roles of a particle and an antiparticle, respectively [1]. This separate Fano-dipole has been already observed in the AB ring with an embedded quantum dot (QD) [2]. In the present work, we examine new effects on the collision of Fano dipoles and its manifestation in the transmission. The numerical results for a realistic AB ring with two embedded QD's will be presented. We show that the two Fano-dipoles form a new quasi-particle, which behaves as a coupled object -- the Fano quadrupole. This property gives an additional possibility of manipulating transmission resonances (a collapse of particle and hole) in a nanoscale ring by changing the parameters of the system. We discuss an analogy of Fano collision in an AB ring and a γ-X barrier [3]. [1] Z. Shao et al., PRB 49, 7453 (1994). [2] K. Kobayashi, et al. PRL, 85, 256806 (2002). [3] R. C. Bowen, et al. PRB 52, 2754 (1995).

  14. Electromechanical effects in carbon nanotubes: Ab initio and analytical tight-binding calculations

    NASA Astrophysics Data System (ADS)

    Verissimo-Alves, M.; Koiller, Belita; Chacham, H.; Capaz, R. B.

    2003-04-01

    We perform ab initio calculations of charged graphene and single-wall carbon nanotubes (CNTs). A wealth of electromechanical behaviors is obtained. (1) Both nanotubes and graphene expand upon electron injection. (2) Upon hole injection, metallic nanotubes and graphene display a nonmonotonic behavior. Upon increasing hole densities, the lattice constant initially contracts, reaches a minimum, and then starts to expand. The hole densities at minimum lattice constants are 0.3 |e|/atom for graphene and between 0.1 and 0.3|e|/atom for the metallic nanotubes studied. (3) Semiconducting CNT’s with small diameters (d≲20 Å) always expand upon hole injection. (4) Semiconducting CNT’s with large diameters (d≳20 Å) display a behavior intermediate between those of metallic and large-gap CNT’s. (5) The strain versus extra charge displays a linear plus power-law behavior, with characteristic exponents for graphene, metallic, and semiconducting CNT’s. All these features are physically understood within a simple tight-binding total-energy model.

  15. Al2O3 and TiO2 entrapped ABS membranes: Preparation, characterization and study of irradiation effect

    NASA Astrophysics Data System (ADS)

    Kamelian, Fariba Sadat; Mousavi, Seyed Mahmoud; Ahmadpour, Ali

    2015-12-01

    The present study focuses on the aluminum oxide (Al2O3) and titanium oxide (TiO2) entrapped acrylonitrile-butadiene-styrene (ABS) membranes prepared from phase inversion method. The effect of Al2O3 and TiO2 nanoparticles on the hydrophilicity, tensile strength, thermal stability, permeate flux, and rejection of wastewater pollution indices was investigated. Some of the membranes were exposed to ultraviolet (UV) irradiation. Al2O3 and TiO2 nanoparticles generally improved performance of the membranes. Thermal stability and tensile strength of the membranes were also enhanced in the presence of the nanoparticles. Increasing the nanoparticles concentration increased viscosity of the casting solutions. The UV irradiated membranes had better performance than the non-irradiated ones.

  16. Effects on the positive electrode of the corrosion of AB{sub 5} alloys in nickel-metal-hydride batteries

    SciTech Connect

    Bernard, P.

    1998-02-01

    Effects of corrosion of MmNi{sub 4.3{minus}x}Mn{sub 0.3}Al{sub 0.4}Co{sub x} alloys (where Mm = Ce 50%, La 30%, Nd 15%, Pr 5%) are evaluated in nickel-metal-hydride (Ni-MH) cells. Particularly, it is shown how Al released by the corroded alloys pollutes the positive electrode, which endures a loss of charging efficiency, due to the formation of a hydrotalcite-like phase stabilized with Al. Furthermore, since Al is eluted from the hydride electrode and is completely trapped in the positive active material, the titration of this element in the positive electrode is a powerful technique for quantification of the corrosion of AB{sub 5} alloys in Ni-MH cells.

  17. The Anti-(+)-Methamphetamine Monoclonal Antibody mAb7F9 Attenuates Acute (+)-Methamphetamine Effects on Intracranial Self-Stimulation in Rats

    PubMed Central

    Harris, Andrew C.; LeSage, Mark G.; Shelley, David; Perry, Jennifer L.; Pentel, Paul R.; Owens, S. Michael

    2015-01-01

    Passive immunization with monoclonal antibodies (mAbs) against (+)-methamphetamine (METH) is being evaluated for the treatment of METH addiction. A human/mouse chimeric form of the murine anti-METH mAb7F9 has entered clinical trials. This study examined the effects of murine mAb7F9 on certain addiction-related behavioral effects of METH in rats as measured using intracranial self-stimulation (ICSS). Initial studies indicated that acute METH (0.1-0.56 mg/kg, s.c.) lowered the minimal (threshold) stimulation intensity that maintained ICSS. METH (0.3 mg/kg, s.c.) also blocked elevations in ICSS thresholds (anhedonia-like behavior) during spontaneous withdrawal from a chronic METH infusion (10 mg/kg/day x 7 days). In studies examining effects of i.v. pretreatment with mAb7F9 (at 30, 100, or 200 mg/kg), 200 mg/kg blocked the ability of an initial injection of METH (0.3 mg/kg, s.c.) to reduce baseline ICSS thresholds, but was less capable of attenuating the effect of subsequent daily injections of METH. MAb7F9 (200 mg/kg) also produced a small but significant reduction in the ability of METH (0.3 mg/kg, s.c.) to reverse METH withdrawal-induced elevations in ICSS thresholds. These studies demonstrate that mAb7F9 can partially attenuate some addiction-related effects of acute METH in an ICSS model, and provide some support for the therapeutic potential of mAb7F9 for the treatment of METH addiction. PMID:25742165

  18. Different Effects of Bacillus thuringiensis Toxin Cry1Ab on Midgut Cell Transmembrane Potential of Mythimna separata and Agrotis ipsilon Larvae

    PubMed Central

    Wang, Yingying; Hu, Zhaonong; Wu, Wenjun

    2015-01-01

    Bacillus thuringiensis (Bt) Cry toxins from the Cry1A family demonstrate significantly different toxicities against members of the family Noctuidae for unknown reasons. In this study, membrane potential was measured and analyzed in freshly isolated midgut samples from Mythimna separata and Agrotis ipsilon larvae under oral administration and in vitro incubation with Bt toxin Cry1Ab to elucidate the mechanism of action for further control of these pests. Bioassay results showed that the larvae of M. separata achieved a LD50 of 258.84 ng/larva at 24 h after ingestion; M. separata larvae were at least eightfold more sensitive than A. ipsilon larvae to Cry1Ab. Force-feeding showed that the observed midgut apical-membrane potential (Vam) of M. separata larvae was significantly depolarized from −82.9 ± 6.6 mV to −19.9 ± 7.2 mV at 8 h after ingestion of 1 μg activated Cry1Ab, whereas no obvious changes were detected in A. ipsilon larvae with dosage of 5 μg Cry1Ab. The activated Cry1Ab caused a distinct concentration-dependent depolarization of the apical membrane; Vam was reduced by 50% after 14.7 ± 0.2, 9.8 ± 0.4, and 7.6 ± 0.6 min of treatment with 1, 5, and 10 μg/mL Cry1Ab, respectively. Cry1Ab showed a minimal effect on A. ipsilon larvae even at 20 μg/mL, and Vam decreased by 26.3% ± 2.3% after 15 min. The concentrations of Cry1Ab displayed no significant effect on the basolateral side of the epithelium. The Vam of A. ipsilon (−33.19 ± 6.29 mV, n = 51) was only half that of M. separata (−80.94 ± 6.95 mV, n = 75). The different degrees of sensitivity to Cry1Ab were speculatively associated with various habits, as well as the diverse physiological or biochemical characteristics of the midgut cell membranes. PMID:26694463

  19. Quantum ring-polymer contraction method: Including nuclear quantum effects at no additional computational cost in comparison to ab initio molecular dynamics

    NASA Astrophysics Data System (ADS)

    John, Christopher; Spura, Thomas; Habershon, Scott; Kühne, Thomas D.

    2016-04-01

    We present a simple and accurate computational method which facilitates ab initio path-integral molecular dynamics simulations, where the quantum-mechanical nature of the nuclei is explicitly taken into account, at essentially no additional computational cost in comparison to the corresponding calculation using classical nuclei. The predictive power of the proposed quantum ring-polymer contraction method is demonstrated by computing various static and dynamic properties of liquid water at ambient conditions using density functional theory. This development will enable routine inclusion of nuclear quantum effects in ab initio molecular dynamics simulations of condensed-phase systems.

  20. Direct assessment of quantum nuclear effects on hydrogen bond strength by constrained-centroid ab initio path integral molecular dynamics.

    PubMed

    Walker, Brent; Michaelides, Angelos

    2010-11-01

    The impact of quantum nuclear effects on hydrogen (H-) bond strength has been inferred in earlier work from bond lengths obtained from path integral molecular dynamics (PIMD) simulations. To obtain a direct quantitative assessment of such effects, we use constrained-centroid PIMD simulations to calculate the free energy changes upon breaking the H-bonds in dimers of HF and water. Comparing ab initio simulations performed using PIMD and classical nucleus molecular dynamics (MD), we find smaller dissociation free energies with the PIMD method. Specifically, at 50 K, the H-bond in (HF)(2) is about 30% weaker when quantum nuclear effects are included, while that in (H(2)O)(2) is about 15% weaker. In a complementary set of simulations, we compare unconstrained PIMD and classical nucleus MD simulations to assess the influence of quantum nuclei on the structures of these systems. We find increased heavy atom distances, indicating weakening of the H-bond consistent with that observed by direct calculation of the free energies of dissociation. PMID:21054031

  1. Flux periodicities and quantum hair on holographic superconductors.

    PubMed

    Montull, Marc; Pujolàs, Oriol; Salvio, Alberto; Silva, Pedro J

    2011-10-28

    Superconductors in a cylindrical geometry respond periodically to a cylinder-threading magnetic flux, with the period changing from hc/2e to hc/e depending on whether the Aharonov-Bohm effects are suppressed. We show that holographic superconductors present a similar phenomenon, and that the different periodicities follow from classical no-hair theorems. We also give the Ginzburg-Landau description of the period-doubling phenomenon. PMID:22107621

  2. Topological Raman band in the carbon nanohorn.

    PubMed

    Sasaki, Ken-ichi; Sekine, Yoshiaki; Tateno, Kouta; Gotoh, Hideki

    2013-09-13

    Raman spectroscopy has been used in chemistry and physics to investigate the fundamental process involving light and phonons. The carbon nanohorn introduces a new subject to Raman spectroscopy, namely topology. We show theoretically that a photoexcited carrier with a nonzero winding number activates a topological D Raman band through the Aharonov-Bohm effect. The topology-induced D Raman band can be distinguished from the ordinary D Raman band for a graphene edge by its peak position. PMID:24074113

  3. Robust surface states in epitaxial Bi(111) thin films

    NASA Astrophysics Data System (ADS)

    Zhu, Kai; Jin, Xiaofeng

    Bulk Bi a prototype semimetal with trivial electronic band topology. Unanticipatedly, we show the Altshuler-Aronov-Spivak and Aharonov-Bohm effects in epitaxial Bi(111) thin films. Meanwhile, we clearly identify the interaction of the top and bottom surface states via quantum tunneling by the electrical conductance and weak anti-localization measurements. These results have significantly enriched our understanding about the electronic structure of Bi, which might be helpful for clearing up some of its longstanding subtle issues.

  4. Magnetic modulation of the tunnelling between defect states in antidot superlattices.

    PubMed

    Movilla, J L; Planelles, J

    2012-07-11

    We show theoretically that the tunnelling between properly designed defects in periodic antidot lattices can be strongly modulated by applied magnetic fields. Further, transport channels made up of linear arrangements of tunnel-coupled defects can accommodate Aharonov-Bohm cages, suggesting a magnetic control of the transport through the system. Evidence supporting an unusual robustness of the caging effect against electron-electron interactions is also provided. PMID:22713775

  5. Ab Initio Calculation of the Zn Isotope Effect in Phosphates, Citrates, and Malates and Applications to Plants and Soil

    PubMed Central

    Fujii, Toshiyuki; Albarède, Francis

    2012-01-01

    Stable Zn isotopes are fractionated in roots and leaves of plants. Analyses demonstrate that the heavy Zn isotopes are enriched in the root system of plants with respect to shoots and leaves as well as the host soil, but the fractionation mechanisms remain unclear. Here we show that the origin of this isotope fractionation is due to a chemical isotope effect upon complexation by Zn malates and citrates in the aerial parts and by phosphates in the roots. We calculated the Zn isotope effect in aqueous citrates, malates, and phosphates by ab initio methods. For pH<5, the Zn isotopic compositions of the various parts of the plants are expected to be similar to those of groundwater. In the neutral to alkaline region, the calculations correctly predict that 66Zn is enriched over 64Zn in roots, which concentrate phosphates, with respect to leaves, which concentrate malates and citrates, by about one permil. It is proposed that Zn isotope fractionation represents a useful tracer of Zn availability and mobility in soils. PMID:22363478

  6. Excitons in nanorings. The signature of quantum phases in optical emission

    NASA Astrophysics Data System (ADS)

    Govorov, Alexander; Ulloa, Sergio

    2002-03-01

    When a quantum charged particle moves along a closed trajectory in an external magnetic field, the Aharonov-Bohm (AB) effect can occur, caused by quantum interference between paths with different phases. However, excitons in solids are neutral and hence a cursory analysis would not predict the AB effect. Nevertheless, we demonstrate here that a strong magnetic interference effect for neutral particles can exist, such as the polarizable excitons in quantum-ring structures. This phenomenon is akin to the Aharonov-Anandan quantum phases acquired under a cyclic evolution of the Hamiltonian. With increasing normal magnetic field, the ground state of the exciton acquires a nonzero angular momentum due to a net microscopic phase in the electron-hole pair. Under these conditions, the photoluminescence becomes suppressed in well-defined intervals of magnetic field, which depend on the degree of correlation of the two-particle motion. We demonstrate theoretically this novel magnetic interference effect using models of type-II quantum dots and InAs self-assembled quantum rings [1]. 1. A. Lorke et al., Phys. Rev. Lett. 84, 2223 (2000).

  7. Unexpected effects of gene deletion on mercury interactions with the methylation-deficient mutant hgcAB

    SciTech Connect

    Lin, Hui; Hurt, Jr., Richard Ashley; Johs, Alexander; Parks, Jerry M; Morrell-Falvey, Jennifer L; Liang, Liyuan; Elias, Dwayne A; Gu, Baohua

    2014-01-01

    The hgcA and hgcB gene pair is essential for mercury (Hg) methylation by certain anaerobic bacteria,1 but little is known about how deletion of hgcAB affects cell surface interactions and intracellular uptake of Hg. Here, we compare hgcAB mutants with the wild-type (WT) strains of both Geobacter sulfurreducens PCA and Desulfovibrio desulfuricans ND132 and observe differences in Hg redox transformations, adsorption, and uptake in laboratory incubation studies. In both strains, deletion of hgcAB increased the reduction of Hg(II) but decreased the oxidation of Hg(0) under anaerobic conditions. The measured cellular thiol content in hgcAB mutants was lower than the WT, accounting for decreased adsorption and uptake of Hg. Despite the lack of methylation activity, Hg uptake by the hgcAB continued, albeit at a slower rate than the WT. These findings demonstrate that deletion of the hgcAB gene not only eliminates Hg methylation but also alters cell physiology, resulting in changes to Hg redox reactions, sorption, and uptake by cells.

  8. Ab Initio Path-Integral Calculations of Kinetic and Equilibrium Isotope Effects on Base-Catalyzed RNA Transphosphorylation Models

    PubMed Central

    Wong, Kin-Yiu; Yuqing, Xu; York, Darrin M.

    2014-01-01

    Detailed understandings of the reaction mechanisms of RNA catalysis in various environments can have profound importance for many applications, ranging from the design of new biotechnologies to the unraveling of the evolutionary origin of life. An integral step in the nucleolytic RNA catalysis is self-cleavage of RNA strands by 2′-O-transphosphorylation. Key to elucidating a reaction mechanism is determining the molecular structure and bonding characteristics of transition state. A direct and powerful probe of transition state is measuring isotope effects on biochemical reactions, particularly if we can reproduce isotope effect values from quantum calculations. This paper significantly extends the scope of our previous joint experimental and theoretical work in examining isotope effects on enzymatic and non-enzymatic 2′-O-transphosphorylation reaction models that mimic reactions catalyzed by RNA enzymes (ribozymes), and protein enzymes such as ribonuclease A (RNase A). Native reactions are studied, as well as reactions with thio substitutions representing chemical modifications often used in experiments to probe mechanism. Here, we report and compare results from eight levels of electronic-structure calculations for constructing the potential energy surfaces in kinetic and equilibrium isotope effects (KIE and EIE) computations, including a “gold-standard” coupled-cluster level of theory [CCSD(T)]. In addition to the widely-used Bigeleisen equation for estimating KIE and EIE values, internuclear anharmonicity and quantum tunneling effects were also computed using our recently-developed ab initio path-integral method, i.e., automated integration-free path-integral (AIF-PI) method. The results of this work establish an important set of benchmarks that serve to guide calculations of KIE and EIE for RNA catalysis. PMID:24841935

  9. AB086. The effect of Xuanju compound capsule combined with bromocriptine

    PubMed Central

    Bian, Jun; Liu, Cundong; Sun, Xiangzhou; Deng, Chunhua; Huang, Yanping; Ye, Yunlin; Liu, Cundong

    2016-01-01

    Objective To investigate the effect of Xuanju compound capsule combined with bromocriptine on erectile dysfunction due to hyperprolactinemia. Methods A total of 46 patients with erectile dysfunction due to hyperprolactinemia were divided into a treatment group (n=23) and a control group (n=23), both treated by bromocriptine and the former given Xuanju compound capsule in addition. After treatment for 12 weeks, comparison were made in erectile function, serum prolactin level and serum testosterone in two groups. Results Compared with those before treatment, the erectile function after treatment was significantly improved in two groups (P<0.05), serum prolactin level of all patients after treatment declined significantly to the normal range (P<0.05) and serum testosterone after treatment increased significantly. Then the erectile function after treatment in treatment group was significantly better than that in control group (P<0.05). There was no significant difference in serum prolactin level after treatment between two groups (P>0.05). Serum testosterone after treatment in treatment group was significantly higher than that in control group (P<0.05). The effective rate of erectile function in treatment group was significantly higher than that in control group (P<0.05). Conclusions Xuanju compound capsule combined with bromocriptine is highly effective in the treatment of erectile dysfunction due to hyperprolactinemia, and the effect was better than bromocriptine.

  10. Effective Operators Within the Ab Initio No-Core Shell Model

    SciTech Connect

    Stetcu, I; Barrett, B R; Navratil, P; Vary, J P

    2004-11-30

    We implement an effective operator formalism for general one- and two-body operators, obtaining results consistent with the no-core shell model (NCSM) wave functions. The Argonne V8' nucleon-nucleon potential was used in order to obtain realistic wave functions for {sup 4}He, {sup 6}Li and {sup 12}C. In the NCSM formalism, we compute electromagnetic properties using the two-body cluster approximation for the effective operators and obtain results which are sensitive to the range of the bare operator. To illuminate the dependence on the range, we employ a Gaussian two-body operator of variable range, finding weak renormalization of long range operators (e.g., quadrupole) in a fixed model space. This is understood in terms of the two-body cluster approximation which accounts mainly for short-range correlations. Consequently, short range operators, such as the relative kinetic energy, will be well renormalized in the two-body cluster approximation.

  11. A carAB mutant of avian pathogenic Escherichia coli serogroup O2 is attenuated and effective as a live oral vaccine against colibacillosis in turkeys.

    PubMed Central

    Kwaga, J K; Allan, B J; van der Hurk, J V; Seida, H; Potter, A A

    1994-01-01

    Colibacillosis is a serious and economically important disease of the respiratory tract of chickens and turkeys. The serogroups of Escherichia coli commonly associated with colibacillosis in poultry are O1, O2, and O78. Although previous attempts to develop a vaccine have not been very successful, vaccination is still considered the most effective way of controlling the disease. Therefore, our laboratory has been involved in the development of an attenuated live vaccine that will be effective in the prevention of colibacillosis. The carAB operon coding for carbamoyl-phosphate synthetase, an essential enzyme in arginine and pyrimidine metabolism, was selected for study. Generalized transduction was used to transfer a Tn10-generated mutation from a laboratory strain to virulent avian field isolates of E. coli. Molecular techniques were used to determine the point of Tn10 insertion within the carAB operon. The insertion mutants were then cured of the tetracycline resistance gene of the transposon to select for antibiotic-sensitive and stable carAB mutants. The degree of attenuation obtained by the mutation was determined in day-old chickens. Typically, when 100-fold the 50% lethal dose (for the wild type) was given, no more than 50% mortality in the day-old chickens was observed. The deletion mutant of serotype O2 was also found to be avirulent in turkeys rendered susceptible to infection with hemorrhagic enteritis virus A. Turkey poults vaccinated orally at 4 weeks old with either the wild-type E. coli EC317 strain or its carAB mutant EC751 were completely protected from infection following challenge with the homologous wild-type strain. Our data indicate that carAB mutants of virulent avian strains of E. coli will be effective and safe as live oral vaccines for prevention of colibacillosis in poultry. Images PMID:8063392

  12. Effect of impurity doping on tunneling conductance in AB-stacked bi-layer graphene: A tight-binding study

    NASA Astrophysics Data System (ADS)

    Rout, G. C.; Sahu, Sivabrata; Panda, S. K.

    2016-04-01

    We report here a microscopic tight-binding model calculation for AB-stacked bilayer graphene in presence of biasing potential between the two layers and the impurity effects to study the evolution of the total density of states with special emphasis on opening of band gap near Dirac point. We have calculated the electron Green's functions for both the A and B sub-lattices by Zubarev technique. The imaginary part of the Green's function gives the partial and total density of states of electrons. The density of states are computed numerically for 1000 × 1000 grid points of the electron momentum. The evolution of the opening of band gap near van-Hove singularities as well as near Dirac point is investigated by varying the different interlayer hoppings and the biasing potentials. The inter layer hopping splits the density of states at van-Hove singularities and produces a V-shaped gap near Dirac point. Further the biasing potential introduces a U shaped gap near Dirac point with a density minimum at the applied potential(i.e. at V/2).

  13. Effects of Paramagnetism and Electron Correlations on the Electronic Structure of MnO: Ab Initio Study

    NASA Astrophysics Data System (ADS)

    Yoon, Sangmoon; Jin, Kyoungsuk; Kang, Seoung-Hun; Nam, Ki Tae; Kim, Miyoung; Kwon, Young-Kyun

    Manganese oxide nanoparticles have attracted a lot of attentions as a promising candidate for next-generation catalyst. Therefore, understanding the electronic structure of manganese oxide in room temperature is highly required for the rational design of catalysts. We study the effects of paramagnetism and electron correlations on the electronic structure of MnO using ab initio density functional theory. Spin configurations of paramagnetism are postulated as the ensemble average of various spin disorders. Each initial disordered spin configuration is randomly generated with two constraints on magnetic local moments. We first investigate the influence of magnetic ordering on the elctronic structure of MnO using noncollinear spin calculations and find that the magnetic disorders make valence band maximum more delocalized. Moreover, we examine the role of electron correlations in the electronic structure of paramagnetic MnO using DFT +U calculations. Strong electron correlations modify not only the size of band gap but also the magnitude of local moments as in the antiferromagnetic MnO. Besides, the initialized spin disorder remains almost unchanged as electron correlation get stronger. Furthermore, our results obtained by considering both strong electron correlation and paramagnetism confirm experimentally-observed oxygen K edge X-ray emission spectra [1] reflecting the feature of valence bands. [1] E. Z. Kurmaev et al., Phys. Rev. B. 77, 165127 (2008).

  14. Nonlinear elastic effects in phase field crystal and amplitude equations: Comparison to ab initio simulations of bcc metals and graphene

    NASA Astrophysics Data System (ADS)

    Hüter, Claas; Friák, Martin; Weikamp, Marc; Neugebauer, Jörg; Goldenfeld, Nigel; Svendsen, Bob; Spatschek, Robert

    2016-06-01

    We investigate nonlinear elastic deformations in the phase field crystal model and derived amplitude equation formulations. Two sources of nonlinearity are found, one of them is based on geometric nonlinearity expressed through a finite strain tensor. This strain tensor is based on the inverse right Cauchy-Green deformation tensor and correctly describes the strain dependence of the stiffness for anisotropic and isotropic behavior. In isotropic one- and two-dimensional situations, the elastic energy can be expressed equivalently through the left deformation tensor. The predicted isotropic low-temperature nonlinear elastic effects are directly related to the Birch-Murnaghan equation of state with bulk modulus derivative K'=4 for bcc. A two-dimensional generalization suggests K2D '=5 . These predictions are in agreement with ab initio results for large strain bulk deformations of various bcc elements and graphene. Physical nonlinearity arises if the strain dependence of the density wave amplitudes is taken into account and leads to elastic weakening. For anisotropic deformation, the magnitudes of the amplitudes depend on their relative orientation to the applied strain.

  15. AB229. Effect of berberine on human sperm parameters in vitro

    PubMed Central

    Chen, Liping; Wang, Tao; Liu, Jihong

    2016-01-01

    Objective Berberine is a natural compound isolated from plants with multiple pharmacological activities, like antioxidant and anti-inflammatory activities. The present study was to assess the effect of berberine with different concentration and at different time on sperm motility, viability and sperm membrane integrity of humans. Methods Semen samples were obtained from 30 patients (22–30 years of age) enrolled in this study, 15 of which were normospermic and 15 were asthenozoospermic. Semen were aseptically obtained by masturbation and prepared by swim-up method. After that they were incubated in Ham’s F-10 medium for 30 min at 37 °C to mimic the temperature inside the female reproductive tract. Semen samples were divided into aliquots. The negative control condition was supplemented with no drugs while 0.4 mmol/L L-carnitine was used as positive control condition. The treatment condition was supplemented with berberine at a concentration of 10-4, 10-5, 10-6, 10-7 mol/L. Measurements of sperm viability and motility were carried out at 10, 30, 60 and 120 min after incubation in all semen samples by computer-assisted sperm analysis (CASA). Results It showed that in both normal and asthenozoospermic samples, total and progressive sperm motility were maintained by in vitro treatment with berberine, whereas a significant decrease of these parameters occurred in parallel samples incubated in medium alone. Berberine also prevented the decrease of sperm kinetics but such an effect was highly significant only in asthenozoospermic samples. Moreover, berberine had similar effort as L-carnitine even at low concentration. Conclusions In vitro, berberine with suitable concentration exerted a direct protective effect on human sperm viability, motility rate and could modify plasma membrane functional integrity, especially in the asthenozoospermic patients. This could be a novel therapeutic drug for improving the function of sperm in vitro and treatment for male infertility.

  16. AB069. Effect of osteogenesis imperfecta on children and their families

    PubMed Central

    Dung, Vu Chi; Armstrong, Kate; Ngoc, Can Thi Bich; Thao, Bui Phuong; Khanh, Nguyen Ngoc; Trang, Nguyen Thu; Hoan, Nguyen Thi; Dat, Nguyen Phu; Munns, Craig

    2015-01-01

    Osteogenesis imperfecta (OI) is a heterogeneous genetic disorder, with features that include increased bone fragility, pathological fractures, blue sclera, dentinogenesis imperfecta and conductive or mixed hearing loss. Clinical variability is wide from children with few fractures and normal stature to children with multiple fractures, long bone deformity, scoliosis and extreme short stature. Although there is no curative treatment, there are several therapeutic tools capable of improving the course of the condition and patient quality of life. We aim to evaluate the effect of OI on the well-being of children with the disorder and their families through a family-centered questionnaire. Sixty children with OI from the Vietnam National Hospital of Pediatrics and/or their parent(s), who attended the first annual family support group in 2011, completed a child and parent questionnaire. Sixty patients participated, 26 female and 34 male. The median age was 6.0 years [interquartile range (IQR), 0.25-18 years]. Of these, 36 (60%) had dentinogenesis imperfect and 23 (38.3%) had a scoliosis. The median number of fractures was 6.0 (IQR 0-30) and median number of hospitalizations due to OI was 5.0 (IQR 0-30). Among patients of school age, 9 (15%) could not go to school due to OI. Almost all parents (93.7%) worried about school social communication of the patients. Among these parents, 100% fear of inferiority with friends and 98.3% fear of broken bones. Most parents (76.2%) were significantly concerned about their child’s health. The parents’ themselves reported psychological concerns, with feelings of desperation (58.4%), anxiety (81.7%) and depression (56.7%). OI appeared to have a significant deleterious effect on the life of the patients and their families. These data provide a baseline from which to evaluate the effectiveness of interventions to improve the medical and psychological needs of this cohort and their families.

  17. Ab initio analysis of magnetovolume versus chemical effects in CeRuSi and its hydride

    NASA Astrophysics Data System (ADS)

    Matar, Samir F.

    2007-03-01

    The change from heavy fermion to antiferromagnetic behavior of intermetallic system CeRuSi upon hydrogenation is addressed on bases of lattice expansion and chemical bonding effects within the density-functional theoretical framework using all electron scalar-relativistic augmented spherical wave method. While no magnetic moment develops in the 111 system, from total-energy differences, the hydride is found to be stable as an antiferromagnet in the ground state, in agreement with experiment. The role of anisotropic lattice expansion induced by hydrogen insertion is shown to be prevailing over the chemical bonding between hydrogen and the metallic species especially cerium.

  18. Ab Initio Investigations of Thermoelectric Effects in Graphene - Boron Nitride Nanoribbons

    NASA Astrophysics Data System (ADS)

    Visan, Camelia; Nemnes, G. A.

    2016-02-01

    Thermoelectric effects of graphene - hexagonal boron nitride (hBN) nanoribbons have been investigated by density functional theory (DFT) calculations. Pristine zig-zag nanoribbons are not suited to achieve high thermopower as the transmission function is flat around the chemical potential. By introducing hBN inclusions, the nanoribbon systems exhibit enhanced thermopower, due to the asymmetries introduced in the spin dependent transmission functions. Finite temperature differences between the two contacts are considered. The possibility of a good integration of hBN into graphene, makes the hybrid systems suitable for thermoelectric applications, which may be subject to further optimizations.

  19. Ab-initio study of the temperature effects on the optical properties of transition metal dichalcogenides

    NASA Astrophysics Data System (ADS)

    Molina-Sanchez, Alejandro; Palummo, Maurizia; Marini, Andrea; Wirtz, Ludger

    2015-03-01

    Research on ultra-thin two-dimensional materials has been booming since the discovery of graphene along with its interesting physical properties. The transition metal dichalcogenides as MoSare gaining considerable attention due to their potential application in photovoltaics and nanoscale transistors. The optical properties of these layered materials depend strongly on the number of layers. The paradigmatic example is the transition from indirect to direct bandgap when we change from multi-layer to single-layer MoS. In this work, we study the effects of the electron-phonon interaction on the optical properties of single-layer MoS. In the framework of the GW method we calculate the contribution of the electron-phonon coupling to the self-energy. This allows us to calculate the zero-point re-normalization of the quasi-particle energies and to include temperature effects. We discuss the bandgap dependence on the temperature, and the change in the linewidth of the quasi-particle states. The impact of temperature on the exciton states is also addressed.

  20. Dispersion effects in SiO2 polymorphs: An ab initio study

    NASA Astrophysics Data System (ADS)

    Hay, Henri; Ferlat, Guillaume; Casula, Michele; Seitsonen, Ari Paavo; Mauri, Francesco

    2015-10-01

    The effect of electronic dispersion over a wide variety of SiO2 polymorphs (faujasite, ferrierite, α -cristobalite, α -quartz, coesite, and stishovite) is investigated using state-of-the-art density functional theory. Different functionals and dispersion correction schemes are compared, ranging from the local density approximation to fully nonlocal exchange-correlation functionals. It is shown that both empirical dispersion corrections and fully nonlocal functionals improve the energetics and give correct volumetric data. However, the correct volume results come from error cancellation between an overestimation of the Si-O distance and an underestimation of the Si-O-Si angle. Quantum Monte Carlo is used to compute the quartz-cristobalite energy difference within an accuracy of 0.2 kCal/mol per SiO2 unit. This demonstrates the feasability of achieving subchemical accuracy on extended systems, and confirms the validity of the Slater-Jastrow ansatz for describing SiO2 polymorphs.

  1. Sulphur diffusion in β-NiAl and effect of Pt additive: an ab initio study

    NASA Astrophysics Data System (ADS)

    Chen, Kuiying

    2016-02-01

    Diffusivities of detrimental impurity sulfur (S) in stoichiometric and Pt doped β-NiAl were evaluated using density functional theory calculations. The apparent activation energy and the pre-exponential factor of diffusivity via the next nearest neighbour (NNN) and interstitial jumps were evaluated to identify possible preferred diffusion mechanism(s). By calculating the electron localization function (ELF), the bonding characteristics of S with its surrounding atoms were assessed for the diffusion process. By comparison with the experimental results, the S diffusion through the NNN vacancy-mediated mechanism is found to be favoured. Addition of Pt in β-NiAl was found to significantly reduce the S diffusivity, and an associated electronic effect was explored. The elucidation of the above mechanisms may shed light on the development of new Pt-modified doped β-NiAl bond coats that can extend the life of oxidation resistant and thermal barrier coatings.

  2. The individual and collective effects of exact exchange and dispersion interactions on the ab initio structure of liquid water

    SciTech Connect

    DiStasio, Robert A.; Santra, Biswajit; Li, Zhaofeng; Wu, Xifan; Car, Roberto

    2014-08-28

    In this work, we report the results of a series of density functional theory (DFT) based ab initio molecular dynamics (AIMD) simulations of ambient liquid water using a hierarchy of exchange-correlation (XC) functionals to investigate the individual and collective effects of exact exchange (Exx), via the PBE0 hybrid functional, non-local van der Waals/dispersion (vdW) interactions, via a fully self-consistent density-dependent dispersion correction, and an approximate treatment of nuclear quantum effects, via a 30 K increase in the simulation temperature, on the microscopic structure of liquid water. Based on these AIMD simulations, we found that the collective inclusion of Exx and vdW as resulting from a large-scale AIMD simulation of (H{sub 2}O){sub 128} significantly softens the structure of ambient liquid water and yields an oxygen-oxygen structure factor, S{sub OO}(Q), and corresponding oxygen-oxygen radial distribution function, g{sub OO}(r), that are now in quantitative agreement with the best available experimental data. This level of agreement between simulation and experiment demonstrated herein originates from an increase in the relative population of water molecules in the interstitial region between the first and second coordination shells, a collective reorganization in the liquid phase which is facilitated by a weakening of the hydrogen bond strength by the use of a hybrid XC functional, coupled with a relative stabilization of the resultant disordered liquid water configurations by the inclusion of non-local vdW/dispersion interactions. This increasingly more accurate description of the underlying hydrogen bond network in liquid water also yields higher-order correlation functions, such as the oxygen-oxygen-oxygen triplet angular distribution, P{sub OOO}(θ), and therefore the degree of local tetrahedrality, as well as electrostatic properties, such as the effective molecular dipole moment, that are in much better agreement with experiment.

  3. The individual and collective effects of exact exchange and dispersion interactions on the ab initio structure of liquid water.

    PubMed

    DiStasio, Robert A; Santra, Biswajit; Li, Zhaofeng; Wu, Xifan; Car, Roberto

    2014-08-28

    In this work, we report the results of a series of density functional theory (DFT) based ab initio molecular dynamics (AIMD) simulations of ambient liquid water using a hierarchy of exchange-correlation (XC) functionals to investigate the individual and collective effects of exact exchange (Exx), via the PBE0 hybrid functional, non-local van der Waals/dispersion (vdW) interactions, via a fully self-consistent density-dependent dispersion correction, and an approximate treatment of nuclear quantum effects, via a 30 K increase in the simulation temperature, on the microscopic structure of liquid water. Based on these AIMD simulations, we found that the collective inclusion of Exx and vdW as resulting from a large-scale AIMD simulation of (H2O)128 significantly softens the structure of ambient liquid water and yields an oxygen-oxygen structure factor, SOO(Q), and corresponding oxygen-oxygen radial distribution function, gOO(r), that are now in quantitative agreement with the best available experimental data. This level of agreement between simulation and experiment demonstrated herein originates from an increase in the relative population of water molecules in the interstitial region between the first and second coordination shells, a collective reorganization in the liquid phase which is facilitated by a weakening of the hydrogen bond strength by the use of a hybrid XC functional, coupled with a relative stabilization of the resultant disordered liquid water configurations by the inclusion of non-local vdW/dispersion interactions. This increasingly more accurate description of the underlying hydrogen bond network in liquid water also yields higher-order correlation functions, such as the oxygen-oxygen-oxygen triplet angular distribution, POOO(θ), and therefore the degree of local tetrahedrality, as well as electrostatic properties, such as the effective molecular dipole moment, that are in much better agreement with experiment. PMID:25173016

  4. Ab initio study on ferroelectric instability induced by relativistic effects in PbTe

    NASA Astrophysics Data System (ADS)

    Kim, Jinwoong; Jhi, Seung-Hoon

    2014-03-01

    A recent study [E. S. Bozin et al., Science 330, 1660 (2010)] reported unusual ferroelectric instability in lead chalcogenides at heating, which is contrast to typical ferroelectric transitions that occur at cooling. This study explains the emergence of local dipole formation due to the softening of transverse optical (TO) phonon modes. However, standard first-principles calculations do not support the phonon softening (imaginary frequency). Here, we present that the spin-orbit interaction should be included in the calculations to correctly produce the instability and that, as such, thermal expansion leads to the softening in TO phonon modes. Another controversial finding in experiment that the frequency of TO mode is finite and increases with temperatures can be explained if anharmonic effects are considered together with the spin-orbit interaction. Our study shows that the spin-orbit interaction can be critical for the structural stability and thus affect the thermoelectric or structural phase transition. This work was supported by the Supercomputing Center/Korea Institute of Science and Technology Information with supercomputing resources including technical support (KSC-2012-C2-68).

  5. Ab initio study of vibrational anharmonic coupling effects in oligo(para-phenylenes)

    NASA Astrophysics Data System (ADS)

    Heimel, G.; Somitsch, D.; Knoll, P.; Zojer, E.

    2002-06-01

    In this work, we clarify the nature of a previously not precisely identified Fermi dyad in the frequency range around 1600 cm-1 in oligo( para-phenylenes). To this end, we deploy a novel method to calculate third order anharmonic coupling effects in molecules. This Fermi dyad is shown to yield important information on the structural properties of the investigated materials. The nature of all vibrations contributing to this quantum mechanical resonance phenomenon is explained on the basis of a detailed normal coordinate analysis. The anharmonic coupling is then closely investigated by applying our theoretical model. In particular, we discuss the intensity redistribution among the two components of the Fermi doublet as well as their energetic separation. Subsequently, we establish a relation between these features and the structural conformation of the molecules. We show, how oligomer length and planarity of these systems can be determined from experimental Raman spectra by extracting the positions and relative intensities of the two components of the Fermi doublet. Furthermore, this Fermi resonance is shown to be sensitive to chemical modification on the molecules such as deuteration or substitution. Finally, we extend our model to electronically excited states in this class of molecules, as well as to charged species.

  6. Ab initio optimization of phonon drag effect for lower-temperature thermoelectric energy conversion.

    PubMed

    Zhou, Jiawei; Liao, Bolin; Qiu, Bo; Huberman, Samuel; Esfarjani, Keivan; Dresselhaus, Mildred S; Chen, Gang

    2015-12-01

    Although the thermoelectric figure of merit zT above 300 K has seen significant improvement recently, the progress at lower temperatures has been slow, mainly limited by the relatively low Seebeck coefficient and high thermal conductivity. Here we report, for the first time to our knowledge, success in first-principles computation of the phonon drag effect--a coupling phenomenon between electrons and nonequilibrium phonons--in heavily doped region and its optimization to enhance the Seebeck coefficient while reducing the phonon thermal conductivity by nanostructuring. Our simulation quantitatively identifies the major phonons contributing to the phonon drag, which are spectrally distinct from those carrying heat, and further reveals that although the phonon drag is reduced in heavily doped samples, a significant contribution to Seebeck coefficient still exists. An ideal phonon filter is proposed to enhance zT of silicon at room temperature by a factor of 20 to ∼ 0.25, and the enhancement can reach 70 times at 100 K. This work opens up a new venue toward better thermoelectrics by harnessing nonequilibrium phonons. PMID:26627231

  7. Effect of Sulfuric and Triflic Acids on the Hydration of Vanadium Cations: An ab Initio Study.

    PubMed

    Sepehr, Fatemeh; Paddison, Stephen J

    2015-06-01

    Vanadium redox flow batteries (VRFBs) may be a promising solution for large-scale energy storage applications, but the crossover of any of the redox active species V(2+), V(3+), VO(2+), and VO2(+) through the ion exchange membrane will result in self-discharge of the battery. Hence, a molecular level understanding of the states of vanadium cations in the highly acidic environment of a VRFB is needed. We examine the effects of sulfuric and triflic (CF3SO3H) acids on the hydration of vanadium species as they mimic the electrolyte and functional group of perfluorosulfonic acid (PFSA) membranes. Hybrid density functional theory in conjunction with a continuum solvation model was utilized to obtain the local structures of the hydrated vanadium cations in proximity to H2SO4, CF3SO3H, and their conjugate anions. The results indicate that none of these species covalently bond to the vanadium cations. The hydration structure of V(3+) is more distorted than that of V(2+) in an acidic medium. The oxo-group of VO2(+) is protonated by either acid, in contrast to VO(2+) which is not protonated. The atomic partial charge of the four oxidation states of vanadium varies from +1.7 to +2.0. These results provide the local solvation structures of vanadium cations in the VRFBs environment that are directly related to the electrolytes stability and diffusion of vanadium ions into the membrane. PMID:25954916

  8. AB246. Effect of hypoxia inducible factor mediated EMT in the mechanism of detrusor instability

    PubMed Central

    Wei, Wei; Yang, Jinyi

    2016-01-01

    Background To detect the effect of hypoxia inducible factor mediated EMT in the mechanism of detrusor instability. Methods A total of 49 patients with detrusor instability (DI) secondary to bladder outlet obstruction (BOO) were randomly chosen according to the urodynamic result as the study group. 36 patients with BOO proved with detrusor instability (DS) by urodynamic as control group. The detrusor specimens were obtained in operation. The expression of E-cadherin, detrusor collagen content and HIF were determined in the detrusor muscle of two groups respectively. Statistical analysis was carried out on the measured results by compute. Changes of E-cadherin, collagen content and HIF were compared. Results The expression of E-cadherin was in the DI group was significantly lower than the DS group, collagen and HIF were significantly increased than the DS group (P<0.05). Conclusions The histology and molecular biology were changed caused by the BOO, may through mediated the EMT, inhibited the activity of calcium mucin, lead to E-cadherin as the main constituent of intercellular adhesion failure, and then epithelial cells transferred into mesenchymal cells. Therefore we suggest that the interaction between them may represent a novel therapeutic target for the development of novel target based therapies of DI.

  9. AB101. Therapeutic effect of low intensity pulsed ultrasound in stress urinary incontinence

    PubMed Central

    Yang, Bicheng; Lei, Hongen; Guan, Ruili; Li, Huixi; Xin, Zhongcheng

    2016-01-01

    Objective Stress urinary incontinence, a major type of urinary incontinence, increases with age and is often developed after partum injury. Low intensity pulsed ultrasound (LIPUS) has been investigated in the treatment of many diseases showing its ability of restoring soft tissue injury. We investigated the therapeutic effect of low intensity pulsed ultrasound in stress urinary incontinence. Methods Thirty-two Sprague Dawley rats in SUI group underwent vaginal distension (VD) and bilateral ovariectomy mimicking partum injury. Eight rats served as mock operation control. Eight rats each in SUI group was treated with low-dosage LESW (0.03 mJ/mm2), medium-dosage LESW (0.06 mJ/mm2), or high-dosage LESW (0.09 mJ/mm2). The rest eight rats served as none-treatment group. For functional study, leak point pressure test (LPP) was performed 2 weeks after the last LESW. Masson trichrome staining was performed to validate the pathological changes. Results The LPP was restored in medium-dosage LESW and high-dosage LESW groups, but not in low-dosage LESW group. More robust striated muscle regeneration was found in these two groups comparing with the none-treatment group. Conclusions LIPUS ameliorate the symptom of SUI via activating striated muscle regeneration.

  10. Magnetoluminescence from trion and biexciton in type-II quantum dot.

    PubMed

    Okuyama, Rin; Eto, Mikio; Hyuga, Hiroyuki

    2011-01-01

    We theoretically investigate optical Aharonov-Bohm (AB) effects on trion and biexciton in the type-II semiconductor quantum dots, in which holes are localized near the center of the dot, and electrons are confined in a ring structure formed around the dot. Many-particle states are calculated numerically by the exact diagonalization method. Two electrons in trion and biexciton are strongly correlated to each other, forming a Wigner molecule. Since the relative motion of electrons are frozen, the Wigner molecule behaves as a composite particle whose mass and charges are twice those of an electron. As a result, the period of AB oscillation for trion and biexciton becomes h/2e as a function of magnetic flux penetrating the ring. We find that the magnetoluminescence spectra from trion and biexciton change discontinuously as the magnetic flux increases by h/2e.PACS: 71.35.Ji, 73.21.-b, 73.21.La, 78.67.Hc. PMID:21711894

  11. Superpersistent currents and whispering gallery modes in relativistic quantum chaotic systems.

    PubMed

    Xu, Hongya; Huang, Liang; Lai, Ying-Cheng; Grebogi, Celso

    2015-01-01

    Persistent currents (PCs), one of the most intriguing manifestations of the Aharonov-Bohm (AB) effect, are known to vanish for Schrödinger particles in the presence of random scatterings, e.g., due to classical chaos. But would this still be the case for Dirac fermions? Addressing this question is of significant value due to the tremendous recent interest in two-dimensional Dirac materials. We investigate relativistic quantum AB rings threaded by a magnetic flux and find that PCs are extremely robust. Even for highly asymmetric rings that host fully developed classical chaos, the amplitudes of PCs are of the same order of magnitude as those for integrable rings, henceforth the term superpersistent currents (SPCs). A striking finding is that the SPCs can be attributed to a robust type of relativistic quantum states, i.e., Dirac whispering gallery modes (WGMs) that carry large angular momenta and travel along the boundaries. We propose an experimental scheme using topological insulators to observe and characterize Dirac WGMs and SPCs, and speculate that these features can potentially be the base for a new class of relativistic qubit systems. Our discovery of WGMs in relativistic quantum systems is remarkable because, although WGMs are common in photonic systems, they are relatively rare in electronic systems. PMID:25758591

  12. Superpersistent currents and whispering gallery modes in relativistic quantum chaotic systems

    PubMed Central

    Xu, Hongya; Huang, Liang; Lai, Ying-Cheng; Grebogi, Celso

    2015-01-01

    Persistent currents (PCs), one of the most intriguing manifestations of the Aharonov-Bohm (AB) effect, are known to vanish for Schrödinger particles in the presence of random scatterings, e.g., due to classical chaos. But would this still be the case for Dirac fermions? Addressing this question is of significant value due to the tremendous recent interest in two-dimensional Dirac materials. We investigate relativistic quantum AB rings threaded by a magnetic flux and find that PCs are extremely robust. Even for highly asymmetric rings that host fully developed classical chaos, the amplitudes of PCs are of the same order of magnitude as those for integrable rings, henceforth the term superpersistent currents (SPCs). A striking finding is that the SPCs can be attributed to a robust type of relativistic quantum states, i.e., Dirac whispering gallery modes (WGMs) that carry large angular momenta and travel along the boundaries. We propose an experimental scheme using topological insulators to observe and characterize Dirac WGMs and SPCs, and speculate that these features can potentially be the base for a new class of relativistic qubit systems. Our discovery of WGMs in relativistic quantum systems is remarkable because, although WGMs are common in photonic systems, they are relatively rare in electronic systems. PMID:25758591

  13. Ab initio molecular dynamics studies on effect of Zr on oxidation resistance of TiAlN coatings

    NASA Astrophysics Data System (ADS)

    Pi, Jingwu; Kong, Yi; Chen, Li; Du, Yong

    2016-08-01

    It was demonstrated experimentally that doping Zr into TiAlN coatings at room temperature will detriment its oxidation resistance. On the other hand, there are evidences that doping Zr into TiAlN at high temperature will improve coating's oxidation resistance. In the present work, we address the effect of Zr on the oxidation resistance of TiAlN by means of ab initio molecular dynamics simulations. The TiAlN and TiAlZrN (1 Zr atom replacing 1 Ti atom) surfaces covered with 4 oxygen atoms at 300 K and 1123 K were simulated. Based on the analysis of the atomic motion, bond formation after relaxation, and the charge density difference maps we find that at 300 K, the addition of Zr induces escape of Ti atoms from the surface, resulting in formation of surface vacancies and subsequently TiO2. Comparison of metal-oxygen dimers in the vacuum and above the TiAlZrN surface further shows that the addition of Zr in the TiAlN surface will change the lowest bonding energy sequence from Zrsbnd O < Tisbnd O < Alsbnd O in the vacuum to Tisbnd O < Zrsbnd O < Alsbnd O above the TiAlZrN surface. From Molecular Dynamics simulations at 1123 K, it is find that no Ti vacancies were generated in the surface. Moreover, less charge is transferred from metal to N atoms and the bond lengths between Ti and O atoms become shorter at 1123 K as compared with 300 K, suggesting that the addition of Zr atom promotes the interaction of Ti and O at TiAlZrN surface at 1123 K, leading to a more stable surface. Our simulation explains why Zr-doping at 1123 K increases TiAlN coating's oxidation resistance while at 300 K reduces its oxidation resistance.

  14. Ab initio study of shear strain effects on ferroelectricity at PbTiO3 thin films

    NASA Astrophysics Data System (ADS)

    Van Truong, Do; Hung, Nguyen Tuan; Shimada, Takahiro; Kitamura, Takayuki

    2012-08-01

    Ferroelectric thin film with the perovskite ABO3 structure have been widely used in technology applications, e.g., actuators in MEMS/NEMS and nonvolatile random access memories (FeRAM). In order to clarify the effect of the shear strain on the ferroelectricity, the PbTiO3 thin film as a typical one is chosen. The focus of this study is to put on the PbO-terminated (1​ × ​1) and c(2​ × ​2) surfaces and the TiO2-terminated (1​ × ​1) surface. Based on ab initio density functional theory calculations with the local density approximation, we have found out that in both the PbO and TiO2-terminated (1​ × ​1) models, the ferroelectricity in the PbO layers was enhanced under the positive shear strain while it was suppressed under the negative one. For the TiO2 layers, the ferroelectricity was slightly enhanced and sharply suppressed under the positive and negative shear strains, respectively. In the PbO-terminated (2​ × ​2) model, the AFE phase was suppressed by the FE phase under the positive shear strain while the opposite trend was found under the negative shear strain. For the PbO layers, the ferroelectricity was enhanced under the positive and negative shear strains. For the TiO2 layers, the influence of the negative shear strain on the ferroelectricity was larger than that of the positive one. In addition, the ideal strength of the PbTiO3 thin film with the different terminations was investigated as well.

  15. Ab initio treatment of the structures of square-planar Pt(PH/sub 3/)/sub 2/XY species (X, Y = H, Cl) using relativistic effective core potentials

    SciTech Connect

    Noell, J.O.; Hay, P.J.

    1982-01-01

    The structures and relative energies of Pt(PH/sub 3/)XY isomers are investigated with use of ab initio molecular orbital theory and effective potentials. In particular, the cis and trans isomers of the dihydride, dichloride, and hydrochloride are studied. In all cases, the trans isomer is the more stable. Available experimental information is in good agreement with calculated bond lengths, bond angles, and vibrational frequencies.

  16. Effects of a diet containing genetically modified rice expressing the Cry1Ab/1Ac protein (Bacillus thuringiensis toxin) on broiler chickens.

    PubMed

    Li, Zeyang; Gao, Yang; Zhang, Minhong; Feng, Jinghai; Xiong, Yandan

    2015-01-01

    The aim of this study was to evaluate the effect of feeding Bacillus thuringiensis (Bt) rice expressing the Cry1Ab/1Ac protein on broiler chicken. The genetically modified (GM) Bt rice was compared with the corresponding non-GM rice regarding performance of feeding groups, their health status, relative organ weights, biochemical serum parameters and occurrence of Cry1Ab/1Ac gene fragments. One hundred and eighty day-old Arbor Acres female broilers with the same health condition were randomly allocated to the two treatments (6 replicate cages with 15 broilers in each cage per treatment). They received diets containing GM rice (GM group) or its parental non-GM rice (non-GM group) at 52-57% of the air-dried diet for 42 days. The results show that the transgenic rice had a similar nutrient composition as the non-GM rice and had no adverse effects on chicken growth, biochemical serum parameters and necropsy during the 42-day feeding period. In birds fed the GM rice, no transgenic gene fragments were detected in the samples of blood, liver, kidneys, spleen, jejunum, ileum, duodenum and muscle tissue. In conclusion, the results suggest that Bt rice expressing Cry1Ab/1Ac protein has no adverse effects on broiler chicken. Therefore, it can be considered as safe and used as feed source for broiler chicken. PMID:26414482

  17. The Effect of CdS/organic Nanostructure as Additive on the Thermal Stability of ABS Polymer

    NASA Astrophysics Data System (ADS)

    Ghanbari, Davood; Salavati-Niasari, Masoud

    2012-04-01

    Flower like cadmium sulfide/organic (CdS-or) nanostructures were synthesized via a simple reaction between CdCl2 · 2H2O and thioglycolic acid using water solvent at room temperature, then CdS-or nanostructures were added to Acrylonitrile-Butadiene-Styrene (ABS) copolymer. The influence of inorganic phase on the thermal properties of ABS matrix was studied using thermogravimetry analysis and limiting oxygen index (LOI). Nanostructures and nanocomposite materials were characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM), atomic force microscopy (AFM) and Fourier transform infrared (FT-IR) spectra. Cone calorimeter measurements showed that the heat release rate (HRR) significantly decreased in the presence of CdS-or nanostructures.

  18. Memories of AB

    NASA Astrophysics Data System (ADS)

    Vaks, V. G.

    2013-06-01

    I had the good fortune to be a student of A. B. Migdal - AB, as we called him in person or in his absence - and to work in the sector he headed at the Kurchatov Institute, along with his other students and my friends, including Vitya Galitsky, Spartak Belyayev and Tolya Larkin. I was especially close with AB in the second half of the 1950s, the years most important for my formation, and AB's contribution to this formation was very great. To this day, I've often quoted AB on various occasions, as it's hard to put things better or more precisely than he did; I tell friends stories heard from AB, because these stories enhance life as AB himself enhanced it; my daughter is named Tanya after AB's wife Tatyana Lvovna, and so on. In what follows, I'll recount a few episodes in my life in which AB played an important or decisive role, and then will share some other memories of AB...

  19. Realistic multiband k .p approach from ab initio and spin-orbit coupling effects of InAs and InP in wurtzite phase

    NASA Astrophysics Data System (ADS)

    Faria Junior, Paulo E.; Campos, Tiago; Bastos, Carlos M. O.; Gmitra, Martin; Fabian, Jaroslav; Sipahi, Guilherme M.

    2016-06-01

    Semiconductor nanowires based on non-nitride III-V compounds can be synthesized under certain growth conditions to favor the appearance of the wurtzite crystal phase. Despite reports in the literature of ab initio band structures for these wurtzite compounds, we still lack effective multiband models and parameter sets that can be simply used to investigate physical properties of such systems, for instance, under quantum confinement effects. In order to address this deficiency, in this study we calculate the ab initio band structure of bulk InAs and InP in the wurtzite phase and develop an 8 ×8 k .p Hamiltonian to describe the energy bands around the Γ point. We show that our k .p model is robust and can be fitted to describe the important features of the ab initio band structure. The correct description of the spin-splitting effects that arise due to the lack of inversion symmetry in wurtzite crystals is obtained with the k -dependent spin-orbit term in the Hamiltonian, often neglected in the literature. All the energy bands display a Rashba-like spin texture for the in-plane spin expectation value. We also provide the density of states and the carrier density as functions of the Fermi energy. Alternatively, we show an analytical description of the conduction band, valid close to the Γ point. The same fitting procedure is applied to the 6 ×6 valence band Hamiltonian. However, we find that the most reliable approach is the 8 ×8 k .p Hamiltonian for both compounds. The k .p Hamiltonians and parameter sets that we develop in this paper provide a reliable theoretical framework that can be easily applied to investigate electronic, transport, optical, and spin properties of InAs- and InP-based nanostructures.

  20. Nonlinear effects in evolution - an ab initio study: A model in which the classical theory of evolution occurs as a special case.

    PubMed

    Clerc, Daryl G

    2016-07-21

    An ab initio approach was used to study the molecular-level interactions that connect gene-mutation to changes in an organism׳s phenotype. The study provides new insights into the evolutionary process and presents a simplification whereby changes in phenotypic properties may be studied in terms of the binding affinities of the chemical interactions affected by mutation, rather than by correlation to the genes. The study also reports the role that nonlinear effects play in the progression of organs, and how those effects relate to the classical theory of evolution. Results indicate that the classical theory of evolution occurs as a special case within the ab initio model - a case having two attributes. The first attribute: proteins and promoter regions are not shared among organs. The second attribute: continuous limiting behavior exists in the physical properties of organs as well as in the binding affinity of the associated chemical interactions, with respect to displacements in the chemical properties of proteins and promoter regions induced by mutation. Outside of the special case, second-order coupling contributions are significant and nonlinear effects play an important role, a result corroborated by analyses of published activity levels in binding and transactivation assays. Further, gradations in the state of perfection of an organ may be small or large depending on the type of mutation, and not necessarily closely-separated as maintained by the classical theory. Results also indicate that organs progress with varying degrees of interdependence, the likelihood of successful mutation decreases with increasing complexity of the affected chemical system, and differences between the ab initio model and the classical theory increase with increasing complexity of the organism. PMID:27029513

  1. Ab-initio simulations of higher Miller index Si:SiO2 interfaces for fin field effect transistor and nanowire transistors

    NASA Astrophysics Data System (ADS)

    Li, Hongfei; Guo, Yuzheng; Robertson, John; Okuno, Y.

    2016-02-01

    Models of three representative higher Miller index interfaces, Si(310):SiO2, Si(410):SiO2, and Si(331):SiO2, have been built by an ab-initio molecular dynamics method. We show that each interface can be made as a fully bonded network without any defects and has a reasonable electronic structure for use in fin field effect transistors or gate-all-around nanowire devices. The differences in numbers of oxygen bridges are attributed to the intermediate sub-oxide components and the atomic step structure. The interface bonding schemes to passivate different densities of dangling bonds on different facets are also analyzed.

  2. Cation diffusion and hybridization effects at the Mn-GaSe(0001) reacted interface: Ab initio calculations and soft x-ray electron spectroscopy studies

    NASA Astrophysics Data System (ADS)

    Dash, S.; Joshi, N.; Drera, G.; Ghosh, P.; Magnano, E.; Bondino, F.; Galinetto, P.; Mozzati, M. C.; Salvinelli, G.; Aguekian, V.; Sangaletti, L.

    2016-03-01

    The electronic properties of the Mn:GaSe interface, produced by evaporating Mn at room temperature on a ɛ -GaSe(0001) single-crystal surface, have been studied by soft x-ray spectroscopies, and the experimental results are discussed at the light of ab initio DFT+U calculations of a model Ga1 -xMnxSe (x =0.055 ) surface alloy. Consistently with these calculations that also predict a high magnetic moment for the Mn ions (4.73 -4.83 μB), XAS measurements at the Mn L edge indicate that Mn diffuses into the lattice as a Mn2 + cation with negligible crystal-field effects. Ab initio calculations also show that the most energetically favorable lattice sites for Mn diffusion are those where Mn substitutes Ga cations in the Ga layers of the topmost Se-Ga-Ga-Se sandwich. Mn s and p states are found to strongly hybridize with Se and Ga p states, while weaker hybridization is predicted for Mn d states with Se s and p orbitals. Furthermore, unlike other Mn-doped semiconductors, there is strong interaction between the Ga -s and Mn -dz2 states. The effects of hybridization of Mn 3 d electrons with neighboring atoms are still clearly detectable from the characteristic charge-transfer satellites observed in the photoemission spectra. The Mn 3 d spectral weight in the valence band is probed by resonant photoemission spectroscopy at the Mn L edge, which also allowed an estimation of the charge transfer (Δ =2.95 eV) and Mott-Hubbard (U =6.4 eV) energies on the basis of impurity-cluster configuration-interaction model of the photoemission process. The Mott-Hubbard correlation energy U is consistent with the Ueff on-site Coulomb repulsion parameter (5.84 eV) determined for the ab initio calculations.

  3. Relativistic Killingbeck energy states under external magnetic fields

    NASA Astrophysics Data System (ADS)

    Eshghi, M.; Mehraban, H.; Ikhdair, S. M.

    2016-07-01

    We address the behavior of the Dirac equation with the Killingbeck radial potential including the external magnetic and Aharonov-Bohm (AB) flux fields. The spin and pseudo-spin symmetries are considered. The correct bound state spectra and their corresponding wave functions are obtained. We seek such a solution using the biconfluent Heun's differential equation method. Further, we give some of our results at the end of this study. Our final results can be reduced to their non-relativistic forms by simply using some appropriate transformations. The spectra, in the spin and pseudo-spin symmetries, are very similar with a slight difference in energy spacing between different states.

  4. Ab initio refinement of the thermal equation of state for bcc tantalum: the effect of bonding on anharmonicity.

    PubMed

    Liu, Zhong-Li; Cai, Ling-Cang; Chen, Xiang-Rong; Wu, Qiang; Jing, Fu-Qian

    2009-03-01

    We report a detailed ab initio study for body-centered-cubic (bcc) Ta within the framework of the quasiharmonic approximation (QHA) to refine its thermal equation of state and thermodynamic properties. Based on the excellent agreement of our calculated phonon dispersion curve with experiment, the accurate thermal equations of state and thermodynamic properties are well reproduced. The thermal equation of state (EOS) and EOS parameters are considerably improved in our work compared with previous results by others. Furthermore, at high temperatures, the excellent agreement of our obtained thermal expansion and Hugoniot curves with experiments greatly verifies the validity of the quasiharmonic approximation at higher temperatures. It is known that pressure suppresses the vibrations of atoms from their equilibrium positions, i.e. the bondings among atoms are strengthened by pressure; for the same temperature, anharmonicity becomes less important at high pressure. Thus the highest valid temperature of the QHA can be reasonably extended to the larger range. PMID:21817394

  5. The interactive effects of pH, surface tension, and solution density for flotation systems for separation of equivalent-density materials: separation of ABS from HIPS

    SciTech Connect

    Karvelas, D.E.; Jody, B.J.; Pomykala, J.A.; Daniels, E.J.

    1996-07-01

    This paper presents the results of research being conducted at Argonne National Laboratory, to develop a cost-effective and environmentally acceptable process for the separation of high-value plastics from discarded household appliances. The process under development has separated high-purity (greater than 99.5%) acrylonitrile-butadiene-styrene (ABS) and high-impact polystyrene (HIPS) from commingled plastics generated by appliance-shredding and metal recovery operations. Plastics of similar densities, such as ABS and HIPS are further separated by using a chemical solution. By controlling the surface tension, the density and the temperature of the chemical solution, we are able to selectively float/separate plastics that have equivalent densities. In laboratory-scale tests, this technique has proven highly effective in recovering high-purity plastics materials from discarded household appliances and other obsolete durable goods. A pilot plant is under construction to demonstrate and assess the technical and economic performance of this process. In this paper, we examine the technical and economic issues that affect the recovery and separation of plastics and provide an update on Argonne`s plastics separation research and development activities.

  6. The Cry1Ab Protein Has Minor Effects on the Arbuscular Mycorrhizal Fungal Communities after Five Seasons of Continuous Bt Maize Cultivation.

    PubMed

    Zeng, Huilan; Tan, Fengxiao; Shu, Yinghua; Zhang, Yanyan; Feng, Yuanjiao; Wang, Jianwu

    2015-01-01

    The cultivation of genetically modified plants (GMP) has raised concerns regarding the plants' ecological safety. A greenhouse experiment was conducted to assess the impact of five seasons of continuous Bt (Bacillus thuringiensis) maize cultivation on the colonisation and community structure of the non-target organisms arbuscular mycorrhizal fungi (AMF) in the maize roots, bulk soils and rhizospheric soils using the terminal restriction fragment length polymorphism (T-RFLP) analysis of the 28S ribosomal DNA and sequencing methods. AMF colonisation was significantly higher in the two Bt maize lines that express Cry1Ab, 5422Bt1 (event Bt11) and 5422CBCL (MON810) than in the non-Bt isoline 5422. No significant differences were observed in the diversity of the AMF community between the roots, bulk soils and rhizospheric soils of the Bt and non-Bt maize cultivars. The AMF genus Glomus was dominant in most of the samples, as detected by DNA sequencing. A clustering analysis based on the DNA sequence data suggested that the sample types (i.e., the samples from the roots, bulk soils or rhizospheric soils) might have greater influence on the AMF community phylotypes than the maize cultivars. This study indicated that the Cry1Ab protein has minor effects on the AMF communities after five seasons of continuous Bt maize cultivation. PMID:26717324

  7. Effect of noncovalent interactions on conformers of the n-butylbenzene monomer studied by mass analyzed threshold ionization spectroscopy and basis-set convergent ab initio computations.

    PubMed

    Tong, Xin; Cerný, Jirí; Müller-Dethlefs, Klaus; Dessent, Caroline E H

    2008-07-01

    Two conformational isomers of the aromatic hydrocarbon n-butylbenzene have been studied using two-color MATI (mass analyzed threshold ionization) spectroscopy to explore the effect of conformation on ionization dynamics. Cationic states of g auche-conformer III and anti- conformers IV were selectively produced by two-color excitation via the respective S 1 origins. Adiabatic ionization potentials of the gauche- and anti-conformations were determined to be 70146 and 69872 +/- 5 cm (-1) respectively. Spectral features and vibrational modes are interpreted with the aid of MP2/cc-pVDZ ab initio calculations, and ionization-induced changes in the molecular conformations are discussed. Complete basis set (CBS) ab initio studies at MP2 level reveal reliable energetics for all four n-butylbenzene conformers observed in earlier two-color REMPI (resonance enhanced multiphoton ionization) spectra. For the S 0 state, the energies of conformer III, IV and V are above conformer I by 130, 289, 73 cm (-1), respectively. Furthermore, the combination of the CBS calculations with the measured REMPI, MATI spectra allowed the determination of the energetics of all four conformers in the S 1 and D 0 states. PMID:18533642

  8. The Cry1Ab Protein Has Minor Effects on the Arbuscular Mycorrhizal Fungal Communities after Five Seasons of Continuous Bt Maize Cultivation

    PubMed Central

    Shu, Yinghua; Zhang, Yanyan; Feng, Yuanjiao; Wang, Jianwu

    2015-01-01

    The cultivation of genetically modified plants (GMP) has raised concerns regarding the plants’ ecological safety. A greenhouse experiment was conducted to assess the impact of five seasons of continuous Bt (Bacillus thuringiensis) maize cultivation on the colonisation and community structure of the non-target organisms arbuscular mycorrhizal fungi (AMF) in the maize roots, bulk soils and rhizospheric soils using the terminal restriction fragment length polymorphism (T-RFLP) analysis of the 28S ribosomal DNA and sequencing methods. AMF colonisation was significantly higher in the two Bt maize lines that express Cry1Ab, 5422Bt1 (event Bt11) and 5422CBCL (MON810) than in the non-Bt isoline 5422. No significant differences were observed in the diversity of the AMF community between the roots, bulk soils and rhizospheric soils of the Bt and non-Bt maize cultivars. The AMF genus Glomus was dominant in most of the samples, as detected by DNA sequencing. A clustering analysis based on the DNA sequence data suggested that the sample types (i.e., the samples from the roots, bulk soils or rhizospheric soils) might have greater influence on the AMF community phylotypes than the maize cultivars. This study indicated that the Cry1Ab protein has minor effects on the AMF communities after five seasons of continuous Bt maize cultivation. PMID:26717324

  9. Dynamical correlation effects on photoisomerization: Ab initio multiple spawning dynamics with MS-CASPT2 for a model trans-protonated Schiff base

    DOE PAGESBeta

    Liu, Lihong; Liu, Jian; Martinez, Todd J.

    2015-12-17

    Here, we investigate the photoisomerization of a model retinal protonated Schiff base (trans-PSB3) using ab initio multiple spawning (AIMS) based on multi-state second order perturbation theory (MSPT2). Discrepancies between the photodynamical mechanism computed with three-root state-averaged complete active space self-consistent field (SA-3-CASSCF, which does not include dynamic electron correlation effects) and MSPT2 show that dynamic correlation is critical in this photoisomerization reaction. Furthermore, we show that the photodynamics of trans-PSB3 is not well described by predictions based on minimum energy conical intersections (MECIs) or minimum energy conical intersection (CI) seam paths. Instead, most of the CIs involved in the photoisomerizationmore » are far from MECIs and minimum energy CI seam paths. Thus, both dynamical nuclear effects and dynamic electron correlation are critical to understanding the photochemical mechanism.« less

  10. Dynamical correlation effects on photoisomerization: Ab initio multiple spawning dynamics with MS-CASPT2 for a model trans-protonated Schiff base

    SciTech Connect

    Liu, Lihong; Liu, Jian; Martinez, Todd J.

    2015-12-17

    Here, we investigate the photoisomerization of a model retinal protonated Schiff base (trans-PSB3) using ab initio multiple spawning (AIMS) based on multi-state second order perturbation theory (MSPT2). Discrepancies between the photodynamical mechanism computed with three-root state-averaged complete active space self-consistent field (SA-3-CASSCF, which does not include dynamic electron correlation effects) and MSPT2 show that dynamic correlation is critical in this photoisomerization reaction. Furthermore, we show that the photodynamics of trans-PSB3 is not well described by predictions based on minimum energy conical intersections (MECIs) or minimum energy conical intersection (CI) seam paths. Instead, most of the CIs involved in the photoisomerization are far from MECIs and minimum energy CI seam paths. Thus, both dynamical nuclear effects and dynamic electron correlation are critical to understanding the photochemical mechanism.

  11. Using resistant prey demonstrates that Bt plants producing Cry1Ac, Cry2Ab, and Cry1F have no negative effects on Geocoris punctipes and Orius insidiosus.

    PubMed

    Tian, Jun-Ce; Long, Li-Ping; Wang, Xiang-Ping; Naranjo, Steven E; Romeis, Jörg; Hellmich, Richard L; Wang, Ping; Shelton, Anthony M

    2014-02-01

    Geocoris punctipes (Say) and Orius insidiosus (Say) are generalist predators found in a wide range of crops, including cotton (Gossypium hirsutum L.) and maize (Zea mays L.), where they provide important biological control services by feeding on an array of pests, including eggs and small larvae of caterpillars. A high percentage of cotton and maize in the United States and several other countries are transgenic cultivars that produce one or more of the insecticidal Cry proteins of Bacillus thuringiensis Berliner (Bt). Here we quantify effects of three Cry proteins on the life history of these predators over two generations when they are exposed to these Cry proteins indirectly through their prey. To eliminate the confounding prey quality effects that can be introduced by Bt-susceptible prey, we used Cry1Ac/Cry2Ab-resistant Trichoplusia ni (Hübner) and Cry1 F-resistant Spodoptera frugiperda (J.E. Smith) in a series of tri-trophic studies. Survival, development, adult mass, fecundity, and fertility were similar when predators consumed larvae feeding on Cry1Ac/Cry2Ab cotton or Cry1 F maize compared with prey feeding on isogenic or near-isogenic cotton or maize. Repeated exposure of the same initial cohort over a second generation also resulted in no differences in life-history traits when feeding on non-Bt- or Bt-fed prey. Enzyme-linked immunosorbent assay showed that predators were exposed to Bt Cry proteins from their prey and that these proteins became increasingly diluted as they moved up the food chain. Results show a clear lack of effect of three common and widespread Cry proteins on these two important predator species. The use of resistant insects to eliminate prey quality effects provides a robust and meaningful assessment of exposure and hazard. PMID:24472212

  12. Fluctuation Effects in AB/A/B Diblock Copolymer-Homopolymer Ternary Mixtures near the Lamellar-Disorder Transition

    NASA Astrophysics Data System (ADS)

    Gillard, Timothy; Hickey, Robert; Habersberger, Brian; Lodge, Timothy; Bates, Frank

    2015-03-01

    Fluctuations profoundly influence the phase behavior of block polymer-based soft materials. In ternary blends of an AB diblock copolymer with A- and B-type homopolymers, fluctuations destroy a mean-field predicted higher-order multicritical Lifshitz point and lead to the formation of the technologically important polymeric bicontinuous microemulsion phase (B μE). Here we report a fascinating change in character of the lamellar-to-disorder phase transition as the composition of homopolymer in the ternary blend is increased from zero (neat diblock) to the onset of the B μE channel. As the B μE channel is approached, the transition exhibits increasingly second-order character with the development of large-scale fluctuating smectic correlations in the disordered state near the transition. This change in character of the transition is documented with a combination of scattering, optical transmission, rheology, and TEM experiments in model blends of poly(cyclohexylethylene- b-ethylene) with the constituent homopolymers.

  13. The role of multichannel effects in the photoionization of the NO2 molecule: an ab initio R-matrix study

    NASA Astrophysics Data System (ADS)

    Brambila, Danilo S.; Harvey, Alex G.; Mašín, Zdeněk; Gorfinkiel, Jimena D.; Smirnova, Olga

    2015-12-01

    We present the first ab initio photoionization calculations for the NO2 molecule in its equilibrium geometry using the multichannel R-matrix method and a multiconfigurational description of the system. We focus on the role of correlation in NO2 photoionization and find that it plays a key role, both at the level of partial cross sections and asymmetry parameters. For the most sophisticated model used here, we achieve excellent agreement with the experimental data of Baltzer et al (2009 Chem. Phys. 237 451-70) for the asymmetry parameters of angle-resolved photo-electron spectra. We also present and analyse the angle-resolved photoionization dipoles for photon energies up to 90 eV and for the two lowest-energy ionization channels. Our results should advance the analysis of experiments in the field of attosecond spectroscopy, especially high harmonic generation, where angle-resolved photorecombination dipoles become crucial for the interpretation of experiments, even for randomly oriented molecular ensembles, due to coherent addition of signals from different orientations.

  14. Structure activity relationship studies on cytotoxicity and the effects on steroid receptors of AB-functionalized cholestanes.

    PubMed

    Rárová, Lucie; Steigerová, Jana; Kvasnica, Miroslav; Bartůněk, Petr; Křížová, Kateřina; Chodounská, Hana; Kolář, Zdeněk; Sedlák, David; Oklestkova, Jana; Strnad, Miroslav

    2016-05-01

    Structure-activity relationship analysis and profiling of a library of AB-functionalized cholestane derivatives closely related to brassinosteroids (BRs) were performed to examine their antiproliferative activities and activities on steroid hormone receptors. Some of the compounds were found to have strong cytotoxic activity in several human normal and cancer cell lines. The presence of a 3-hydroxy or 3-oxo group and 2,3-vicinal diol or 3,4-vicinal diol moiety were found to be necessary for optimum biological activity, as well as a six-membered B ring. According to the profiling of all steroid receptors in both agonist and antagonist mode, the majority of the cholestanes were weakly active or inactive compared to the natural ligands. Estrogenic activity was detected for two compounds, two compounds possessed antagonistic properties on estrogen receptors and seven compounds showed agonistic activity. Two active cholestane derivatives were shown to strongly influence cell viability, proliferation, cell cycle distribution, apoptosis and molecular pathways responsible for these processes in hormone-sensitive/insensitive (MCF7/MDA-MB-468) breast cancer cell lines. PMID:26976651

  15. The Jahn-Teller effect in CH3Cl+(X̃2E): a combined high-resolution experimental measurement and ab initio theoretical study.

    PubMed

    Shao, Zhuo; Li, Hua; Zhang, Shiyang; Li, Juan; Dai, Zuyang; Mo, Yuxiang; Bae, Yong Jin; Kim, Myung Soo

    2012-02-14

    The energy levels of CH(3)Cl(+)X̃(2)E showing strong spin-vibronic coupling effect (Jahn-Teller effect) have been measured up to 3500 cm(-1) above the ground vibrational state using one-photon zero-kinetic energy photoelectron and mass-analyzed threshold ionization spectroscopic method. Theoretical calculations have been also performed to calculate the spin-vibronic energy levels using a diabatic model and ab initio adiabatic potential energy surfaces (PESs). In the theoretical calculations the diabatic potential energy surfaces are expanded by the Taylor expansions up to the fourth-order including the multimode vibronic interactions. The calculated spin-orbit energy splitting (224.6 cm(-1)) for the ground vibrational state is in good agreement with the experimental data (219 ± 3 cm(-1)), which indicates that the Jahn-Teller and the spin-orbit coupling have been properly described in the theoretical model near the zero-point energy level. Based on the assignments predicted by the theoretical calculations, the experimentally measured energy levels were fitted to those from the diabatic model by optimizing the main spectroscopic parameters. The PESs from the ab initio calculations at the level of CASPT2/vq(t)z were thus compared with those calculated from the experimentally determined spectroscopic parameters. The theoretical diagonal elements in the diabatic potential matrix are in good agreement with those determined using the experimental data, however, the theoretical off-diagonal elements appreciably deviate from those determined using the experimental data for geometric points far away from the conical intersections. It is also concluded that the JT effect in CH(3)Cl(+) mainly arises from the linear coupling and the mode coupling between the CH(3) deform (υ(5)) and CH(3) rock (υ(6)) vibrations. The mode couplings between the symmetric C-Cl stretching vibration υ(3) with υ(5) and υ(6) are also important to understand the spin-vibronic structure of the

  16. Ab initio chemical kinetics for the ClOO + NO reaction: Effects of temperature and pressure on product branching formation

    NASA Astrophysics Data System (ADS)

    Raghunath, P.; Lin, M. C.

    2012-07-01

    The kinetics and mechanism for the reaction of ClOO with NO have been investigated by ab initio molecular orbital theory calculations based on the CCSD(T)/6-311+G(3df)//PW91PW91/6-311+G(3df) method, employed to evaluate the energetics for the construction of potential energy surfaces and prediction of reaction rate constants. The results show that the reaction can produce two key low energy products ClNO + 3O2 via the direct triplet abstraction path and ClO + NO2 via the association and decomposition mechanism through long-lived singlet pc-ClOONO and ClONO2 intermediates. The yield of ClNO + O2 (1△) from any of the singlet intermediates was found to be negligible because of their high barriers and tight transition states. As both key reactions initially occur barrierlessly, their rate constants were evaluated with a canonical variational approach in our transition state theory and Rice-Ramspergen-Kassel-Marcus/master equation calculations. The rate constants for ClNO + 3O2 and ClO + NO2 production from ClOO + NO can be given by 2.66 × 10-16 T1.91 exp(341/T) (200-700 K) and 1.48 × 10-24 T3.99 exp(1711/T) (200-600 K), respectively, independent of pressure below atmospheric pressure. The predicted total rate constant and the yields of ClNO and NO2 in the temperature range of 200-700 K at 10-760 Torr pressure are in close agreement with available experimental results.

  17. Study of the thermodynamic properties of CeO{sub 2} from ab initio calculations: The effect of phonon-phonon interaction

    SciTech Connect

    Niu, Zhen-Wei; Zeng, Zhao-Yi; Hu, Cui-E; Cai, Ling-Cang; Chen, Xiang-Rong

    2015-01-07

    The thermodynamic properties of CeO{sub 2} have been reevaluated by a simple but accurate scheme. All our calculations are based on the self-consistent ab initio lattice dynamical (SCAILD) method that goes beyond the quasiharmonic approximation. Through this method, the effects of phonon-phonon interactions are included. The obtained thermodynamic properties and phonon dispersion relations are in good agreement with experimental data when considering the correction of phonon-phonon interaction. We find that the correction of phonon-phonon interaction is equally important and should not be neglected. At last, by comparing with quasiharmonic approximation, the present scheme based on SCAILD method is probably more suitable for high temperature systems.

  18. Effect of pressure on the lattice structure and dynamics of elpasolites Cs2Na RF6 ( R = Y, Yb): ab initio calculation

    NASA Astrophysics Data System (ADS)

    Chernyshev, V. A.; Petrov, V. P.; Nikiforov, A. E.; Zakir'yanov, D. O.

    2015-06-01

    The effect of hydrostatic compression on the lattice structure and dynamics of elpasolites Cs2NaYbF6 and Cs2NaYF6 (sp. gr. 225) has been investigated ab initio. The frequencies and types of fundamental oscillations are determined, and elastic constants are calculated. The computation is performed within the molecular orbitals-linear combinations of atomic orbitals (MO LCAO) approach using the density functional theory (DFT) method with hybrid functionals B3LYP and PBE0 in the CRYSTAL09 program. The rare-earth ion was described by representing the inner (in particular, 4 f) orbitals in the form of a pseudopotential. The outer 5 s and 5 p orbitals, which determine chemical bonding, were described using valence basis sets.

  19. An Insight into the Environmental Effects of the Pocket of the Active Site of the Enzyme. Ab initio ONIOM-Molecular Dynamics (MD) Study on Cytosine Deaminase

    SciTech Connect

    Matsubara, Toshiaki; Dupuis, Michel; Aida, Misako

    2008-02-01

    We applied the ONIOM-molecular dynamics (MD) method to cytosine deaminase to examine the environmental effects of the amino acid residues in the pocket of the active site on the substrate taking account of their thermal motion. The ab initio ONIOM-MD simulations show that the substrate uracil is strongly perturbed by the amino acid residue Ile33, which sandwiches the uracil with His62, through the steric contact due to the thermal motion. As a result, the magnitude of the thermal oscillation of the potential energy and structure of the substrate uracil significantly increases. TM and MA were partly supported by grants from the Ministry of Education, Culture, Sports, Science and Technology of Japan.MD was supported by the Division of Chemical Sciences, Office of Basic Energy Sciences, and by the Office of Biological and Environmental Research of the U.S. Department of Energy DOE. Battelle operates Pacific Northwest National Laboratory for DOE.

  20. Omega-AB

    2007-05-01

    A hierarchical, modular modeling environment for hybrid simulations of sequential-modular, systems dynamics, discrete-event, and agent-based paradigms Omega-AB models contain a hierarchically-defined module tree that specifies the execution logic for the simulation, and a multi-network graph that defines the environment within which the simulation occurs. Modules are the fundamental buildinig blocks of an Omega-AB model and can define anything from a basic mathematical operation to a complex behavioral response model. Modules rely on the "plug-in" conceptmore » which allows developers to build independent module libraries that are gathered, linked, and instantiated by the Omega-AB engine at run time. Inter-module communication occurs through two complimentary systems: pull-based "ports" for general computation patterns and push-based "plugs" for event processing. The simulation environment is an abstract graph of nodes and links. Agents (module sub-trees headed up by an Agent module) reside at nodes and relate to their neighbors through typed links. To facilitate the construction and visualization of complex, interacting networks with dramatically different structure, Omega-AB provides a system for organizing the nodes into hierarchica trees that describe "slices" of the overall network.« less

  1. Nuclear Zero Point Effects as a Function of Density in Ice-like Structures and Liquid Water from vdW-DF Ab Initio Calculations

    NASA Astrophysics Data System (ADS)

    Pamuk, Betül; Allen, Philip B.; Soler, Jose M.; Fernández-Serra, Marivi

    2014-03-01

    The contributions of nuclear zero point vibrations to the structures of liquid water and ice are not negligible. Recently, we have explained the source of an anomalous isotope shift in hexagonal ice, representing itself as an increase in the lattice volume when H is replaced by D, by calculating free energy within the quasiharmonic approximation, with ab initio density functional theory. In this work, we extend our studies to analyze the zero point effect in other ice-like structures under different densities: clathrate hydrates, LDL and HDL-like amorphous ices with different densities, and a highly dense ice phase, ice VIII. We show that there is a transition from anomalous isotope effect to normal isotope effect as the density increases. We also analyze nuclear zero point effects in liquid water using different vdW-DFs and make connections to this anomalous-normal isotope effect transition in ice. This work is supported by DOE Early Career Award No. DE-SC0003871.

  2. The effect of semicore electrons on the polarizability and band gaps in ab initio planewave-pseudopotential (PW-PP) GW calculations

    NASA Astrophysics Data System (ADS)

    Vigil-Fowler, Derek; Malone, Brad; Louie, Steven

    2014-03-01

    Understanding the effect of semicore electrons on ab initiioPW-PP GW calculations is currently of great interest due to the increasing importance of complex materials with active semicore electrons, e.g.,the transition metal dichalcogenides. While past research has found a significant effect due to the inclusion of semicore electrons, it did not fully explore the nature of the various deviations of traditional valence-only PW-PP GW calculations from calculations that include the semicore electrons. We study this issue in the simple system of the Si atom, where the effect is more easily isolated, and then extend our results to bulk Si, and other bulk systems. We present results showing the effect of semicore electrons on various contributions to the GW self energy, and discuss the nature of differences with the traditional PW-PP approach. We present methods to efficiently include the effect of semicore electrons in a hierarchy of computational cost and accuracy. This work was supported by NSF Grant No. DMR10-1006184 and U.S. DOE Contract No. DE-AC02-05CH11231. Computational resources have been provided by the NERSC and NICS. D.V-F. acknowledges funding from the DOD's NDSEG fellowship.

  3. Modeling surface motion effects in N2 dissociation on W(110): Ab initio molecular dynamics calculations and generalized Langevin oscillator model

    NASA Astrophysics Data System (ADS)

    Nattino, Francesco; Galparsoro, Oihana; Costanzo, Francesca; Díez Muiño, Ricardo; Alducin, Maite; Kroes, Geert-Jan

    2016-06-01

    Accurately modeling surface temperature and surface motion effects is necessary to study molecule-surface reactions in which the energy dissipation to surface phonons can largely affect the observables of interest. We present here a critical comparison of two methods that allow to model such effects, namely, the ab initio molecular dynamics (AIMD) method and the generalized Langevin oscillator (GLO) model, using the dissociation of N2 on W(110) as a benchmark. AIMD is highly accurate as the surface atoms are explicitly part of the dynamics, but this advantage comes with a large computational cost. The GLO model is much more computationally convenient, but accounts for lattice motion effects in a very approximate way. Results show that, despite its simplicity, the GLO model is able to capture the physics of the system to a large extent, returning dissociation probabilities which are in better agreement with AIMD than static-surface results. Furthermore, the GLO model and the AIMD method predict very similar energy transfer to the lattice degrees of freedom in the non-reactive events, and similar dissociation dynamics.

  4. A Comprehensive Assessment of the Effects of Bt Cotton on Coleomegilla maculata Demonstrates No Detrimental Effects by Cry1Ac and Cry2Ab

    PubMed Central

    Li, Yunhe; Romeis, Jörg; Wang, Ping; Peng, Yufa; Shelton, Anthony M.

    2011-01-01

    The ladybird beetle, Coleomegilla maculata (DeGeer), is a common and abundant predator in many cropping systems. Its larvae and adults are predaceous, feeding on aphids, thrips, lepidopteran larvae and plant tissues, such as pollen. Therefore, this species is exposed to insecticidal proteins expressed in insect-resistant, genetically engineered cotton expressing Cry proteins derived from Bacillus thuringiensis (Bt). A tritrophic bioassay was conduced to evaluate the potential impact of Cry2Ab- and Cry1Ac-expressing cotton on fitness parameters of C. maculata using Bt-susceptible and -resistant larvae of Trichoplusia ni as prey. Coleomegilla maculata survival, development time, adult weight and fecundity were not different when they were fed with resistant T. ni larvae reared on either Bt or control cotton. To ensure that C. maculata were not sensitive to the tested Cry toxins independent from the plant background and to add certainty to the hazard assessment, C. maculata larvae were fed artificial diet incorporated with Cry2Ab, Cry1Ac or both at >10 times higher concentrations than in cotton tissue. Artificial diet containing E-64 was included as a positive control. No differences were detected in any life-table parameters between Cry protein-containing diet treatments and the control diet. In contrast, larvae of C. maculata fed the E-64 could not develop to the pupal stage and the 7-d larval weight was significantly negatively affected. In both feeding assays, the stability and bioactivity of Cry proteins in the food sources were confirmed by ELISA and sensitive-insect bioassays. Our results show that C. maculata is not affected by Bt cotton and is not sensitive to Cry2Ab and Cry1Ac at concentrations exceeding the levels in Bt cotton, thus demonstrating that Bt cotton will pose a negligible risk to C. maculata. More importantly, this study demonstrates a comprehensive system for assessing the risk of genetically modified plants on non-target organisms. PMID

  5. New challenges to medicare beneficiary access to mAbs

    PubMed Central

    Wilson, Andrew

    2009-01-01

    Precision binding of monoclonal antibodies (mAbs) to biological targets, their relative clinical success, and expansion of indications following initial approval, are distinctive clinical features. The relatively high cost of mAbs, together with the absence of a regulatory pathway to generics, stand out as distinctive economic features. Based on both literature review and primary data collection we enumerated mAb original approvals, supplemental indications and off-label uses, assessed payer formulary management of mAbs, and determined new challenges to Medicare beneficiary access to mAbs. We found that the FDA has approved 22 mAbs and 30 supplemental indications pertaining to the originally approved mAbs. In addition, there are 46 off-label use citations in officially recognized pharmaceutical compendia. Across Part B carriers and Part D plans, we found considerable variation in terms of coverage and conditions of reimbursement related to on- and off-label uses of mAbs. Our results point to four major challenges facing mAb developers, health care providers, Medicare beneficiaries, payers and policymakers. These include administrative price controls, coverage variation, projected shift from physician- to self-administered mAbs, and comparative effectiveness. We suggest more systematic use of “coverage with evidence development” as a means of optimally addressing these challenges. PMID:20046575

  6. Photodissociation of alkyl and aryl iodides and effect of fluorination: Analysis of proposed mechanisms and vertical excitations by spin-orbit ab initio study

    NASA Astrophysics Data System (ADS)

    Ajitha, D.; Fedorov, D. G.; Finley, J. P.; Hirao, K.

    2002-10-01

    An ab initio study of the vertical electronic excitations in CX3I, C6X5H, and C6X5I (X=H and F) is presented. All-electron basis sets are used and the relativistic effects are accounted for with the relativistic elimination of small components scheme. The structures are optimized with the complete active space self-consistent field approach and the excitation energies are computed with the spin-orbit multiconfiguration quasidegenerate perturbation theory. The n-σ* transitions of CX3I, low-lying π-π* transitions of C6X5H, and low-lying n-σ*, π-π*, and π-σ* transitions of C6X5I are elucidated. For CH3I, energy values of parallel and perpendicular transitions differ from experimental values by 455 and 1156 cm-1, respectively. Effects of fluorination are emphasized, it is found that fluorination increases the gap between 3Q0 and 1Q1 transitions and increase is substantially more in aryl iodides than in alkyl iodides. Electronic factors influencing increased I* quantum yield in the photodissociation on fluorination of alkyl iodides is attributed to increased gap between 3Q0 and 1Q1 transitions reducing curve crossing probability and for aryl iodides there is additional role by phenyl transitions. A correlation diagram illustrating transitions of aryl iodides is presented.

  7. Direct ab initio dynamics study of rate constants and kinetic isotope effects for C2(A3Π u ) + CH3OH reaction

    NASA Astrophysics Data System (ADS)

    Huo, Rui-Ping; Zhang, Xiang; Huang, Xu-Ri; Li, Ji-Lai; Sun, Chia-Chung

    2012-09-01

    The hydrogen abstraction of CH3OH by C2 (A3Π u ) has been investigated by direct ab initio dynamics over a wide temperature range 200-3000 K. The potential energy surfaces (PESs) have been constructed at the UCCSD(T)/aug-cc-pVTZ//UMP2/6-311++G(d,p) levels of theory. Two different hydrogen abstractions on the methyl and hydroxyl sites of methanol are considered. For the methyl H-abstraction, it is essentially a hydrogen atom transfer (HAT), whereas the hydroxyl site H-abstraction is better described as a proton coupled electron transfer (PCET) according to the Natural Bond Orbital (NBO) analysis. The results suggest that the methyl site reaction is dominant, and the calculated rate constants are roughly consistent with available experimental values. On the other hand, the temperature dependence of deuterium kinetic isotope effects (KIEs) analysis reveals a substantial normal isotope effect in the methyl H-abstraction process, while normal and inverse KIEs coexist in the hydroxyl H-abstraction channel. Furthermore, the three and four-parameter expressions of Arrhenius rate constants are also provided within 200-3000 K.

  8. An ab initio study of specific solvent effects on the electronic coupling element in electron transfer reactions

    NASA Astrophysics Data System (ADS)

    Henderson, Thomas M.; Cave, Robert J.

    1998-11-01

    Specific solvent effects on the electronic coupling element for electron transfer are examined using two model donor-acceptor systems (Zn2+ and Li2+) and several model "solvent" species (He, Ne, H2O, and NH3). The effects are evaluated relative to the given donor-acceptor pair without solvent present. The electronic coupling element (Hab) is found to depend strongly on the identity of the intervening solvent, with He atoms decreasing Hab, whereas H2O and NH3 significantly increase Hab. The distance dependence (essentially exponential decay) is weakly affected by a single intervening solvent atom-molecule. However, when the donor-acceptor distance increases in concert with addition of successively greater numbers of solvent species, the decay with distance of Hab is altered appreciably. Effects due to varying the orientation of molecular solvent are found, somewhat surprisingly, to be quite modest.

  9. Ab Initio Modeling of Thermal Barrier Coatings: Effects of Dopants and Impurities on Interface Adhesion, Diffusion and Grain Boundary Strength

    NASA Astrophysics Data System (ADS)

    Ozfidan, Asli Isil

    2011-12-01

    The aim of this thesis is to investigate the effects of additives, reactive elements and impurities, on the lifetime of thermal barrier coatings. The thesis consists of a number of studies on interface adhesion, impurity diffusion, grain boundary sliding and cleavage processes and their impact on the mechanical behaviour of grain boundaries. The effects of additives and impurity on interface adhesion were elaborated by using total energy calculations, electron localization and density of states, and by looking into the atomic separations. The results of these calculations allow the assessment of atomic level contributions to changes in the adhesive trend. Formation of new bonds across the interface is determined to improve the adhesion in reactive element(RE)-doped structures. Breaking of the cross interface bonds and sulfur(S)-oxygen(O) repulsion is found responsible for the decreased adhesion after S segregation. Interstitial and vacancy mediated S diffusion and the effects of Hf and Pt on the diffusion rate of S in bulk NiAl are studied. Hf is shown to reduce the diffusion rate, and the preferred diffusion mechanism of S and the influence of Pt are revealed to be temperature dependent. Finally, the effects of reactive elements on alumina grain boundary strength are studied. Reactive elements are shown to improve both the sliding and cleavage resistance, and the analysis of atomic separations suggest an increased ductility after the addition of quadrivalent Hf and Zr to the alumina grain boundaries.

  10. AB200. Treatment effect of TURP plus urethral sphincter botox A injection on male neurogenic micturition dysfunction

    PubMed Central

    Huang, Xiao; Jiang, Hai; Shen, Yuehong

    2016-01-01

    Objective To investigate the treatment effect of TURP plus urethral sphincter botox A injection on male neurogenic micturition dysfunction. Methods Sixteen cases of male neurogenic bladder dysfunction patients. Age from 50 to 68 years old. Average 56 years old. All patients have dysuria symptom with normal bladder capacity. Detrusor underactivity 15 cases. Normal detrusor contractility 1 case. Reasons for neurogenic bladder: spinal cord injury 8 cases, spinal cord tumor 3 cases, postencephalitic 1 case, unknown reasons 4 cases, re-injection 1 case. Residual urine from 80 to 220 mL. Different degrees of prostatic hyperplasia were verified by ultrasound in 15 cases. Routine TURP were administrated under plasma cystoscopy. 100u botox A was injected into urethral sphincter muscle in 10 spots evenly. Symptom scores and ultrasound residual urine were recorded before and 4 weeks after surgery. Results were analyzed for treatment effect estimation. Results The average residual urine volume reduced from 154.8sidua to 57.3erage mL (P<0.01). Three cases stress urinary incontinence were observed, and reduced or recovered after 2–3 months pelvic floor muscle training. All patients were satisfied with the treatment results. The treatment effect lasted more than 15 months. Conclusions TURP plus urethral sphincter botox A injection is an effective and economic treatment on male neurogenic micturition dysfunction.

  11. AB236. The effect of Xuanju compound capsule combined with bromocriptine on erectile dysfunction due to hyperprolactinemia

    PubMed Central

    Bian, Jun; Liu, Cundong; Sun, Xiangzhou; Deng, Chunhua; Huang, Yanping; Ye, Yunlin

    2016-01-01

    Objective To investigate the effect of Xuanju compound capsule combined with bromocriptine on erectile dysfunction due to hyperprolactinemia. Methods Forty-six patients with erectile dysfunction due to hyperprolactinemia were divided into a treatment group (n=23) and a control group (n=23), both treated by bromocriptine and the former given Xuanju compound capsule in addition. After treatment for 12 weeks, comparison were made in erectile function, serum prolactin level and serum testosterone in two groups. Results Compared with those before treatment, the erectile function after treatment was significantly improved in two groups (P<0.05), serum prolactin level of all patients after treatment declined significantly to the normal range (P<0.05) and serum testosterone after treatment increased significantly. Then the erectile function after treatment in treatment group was significantly better than that in control group (P<0.05). There was no significant difference in serum prolactin level after treatment between two groups (P>0.05). Serum testosterone after treatment in treatment group was significantly higher than that in control group (P<0.05). The effective rate of erectile function in treatment group was significantly higher than that in control group (P<0.05). Conclusions Xuanju compound capsule combined with bromocriptine is highly effective in the treatment of erectile dysfunction due to hyperprolactinemia, and the effect was better than bromocriptine.

  12. The effect of high density electric pulses on sintered aluminum 201AB silicon carbide MMC PM compacts during plastic deformation

    NASA Astrophysics Data System (ADS)

    Dariavach, Nader Guseinovich

    The effect of high-density electrical pulses on mechanical and structural properties of sintered aluminum SiC metal-matrix composites, fabricated by standard powder-metallurgy compaction and sintering, was investigated. Three types of phenomena where investigated during transverse rupture testing of the samples: a consolidation effect (increasing of the transverse rupture strength (TRS)), an electroplastic effect (decreasing of the flow stresses), and an increasing of the stress intensity factor by electric pulse application. It was observed, that an increase in the TRS strength of sintered powder metallurgy (PM) aluminum and aluminum metal matrix composite (MMC) compacts is a result of the electric pulse consolidation effect due to non-uniform temperature distribution around the grain boundaries. Three analytical models of the thermal effect of electric pulses on aluminum samples where considered: total temperature change of the sample due to a one electric pulse, one-dimensional steady state model and transient 2D thermal analysis of the temperature distribution around the grain boundary. The 2D transient analysis shows that the temperature rise in the grain boundary of a sintered PM aluminum sample due to an electric pulse can exceed the melting point. At the same time the temperature of the bulk material has an insignificant (<28°C) change. It was found that the electroplastic effect, due to electric pulse application, can account for up to a 40% load drop in aluminum MMC PM compacts. Reduction of flow stresses during plastic deformation could reduce the risk of structural damage, micro-cracks, SiC particle fracture and delamination of the aluminum MMC. These results may find practical application for manufacturing processes such as forging, extrusion, rolling, which involve plastic deformation. It was experimentally proven that a non-uniform temperature distribution around the crack could re-melt the crack tip and increase the strength of the damaged material

  13. Can Real Forces Be Induced by Interference of Quantum Wavefunctions?

    NASA Astrophysics Data System (ADS)

    Kaminer, Ido; Nemirovsky, Jonathan; Rechtsman, Mikael; Bekenstein, Rivka; Segev, Mordechai

    2013-04-01

    In 1958, a revolutionary paper by Aharonov and Bohm predicted a phase difference between two parts of an electron wavefunction even when being confined to a regime with no EM field. The Aharonov-Bohm effect was groundbreaking: proving that the EM vector potential is a real physical quantity, affecting the outcome of experiments not only through the EM fields extracted from it. But is the EM potential a real necessity for an Aharonov-Bohm-type effect? Can it exist in a potential-free system such as free-space? Here, we find self-accelerating wavepackets that are solutions of the free Dirac equation, for massive/massless fermions/bosons. These accelerating Dirac particles mimic the dynamics of a free-charge moving under a ``virtual'' EM field, even though no field is acting and there is no charge: the entire dynamics is a direct result of the initial conditions. We show that such particles display an effective Aharonov-Bohm effect caused by exactly the same ``virtual'' potential that also ``causes'' the acceleration. Altogether, along the trajectory, there is no way to distinguish between a real force and the self-induced force - it is real by all measurable quantities. This proves that one can create all effects induced by EM fields by only controlling the initial conditions of a wave pattern, while the dynamics is in free-space. These phenomena can be observed in various settings: e.g., optical waves in honeycomb photonic lattices or in hyperbolic metamaterials, and matter waves in honeycomb interference structures.

  14. On the Strain Rate Sensitivity of Abs and Abs Plus Fused Deposition Modeling Parts

    NASA Astrophysics Data System (ADS)

    Vairis, A.; Petousis, M.; Vidakis, N.; Savvakis, K.

    2016-06-01

    In this work the effect of strain rate on the tensile strength of fused deposition modeling parts built with Acrylonitrile-butadiene-styrene (ABS) and ABS plus material is presented. ASTM D638-02a specimens were built with ABS and ABS plus and they were tested on a Schenck Trebel Co. tensile test machine at three different test speeds, equal, lower, and higher to the test speed required by the ASTM D638-02a standard. The experimental tensile strength results were compared and evaluated. The fracture surfaces of selected specimens were examined with a scanning electron microscope, to determine failure mode of the filament strands. It was found that, as the test speed increases, specimens develop higher tensile strength and have higher elastic modulus. Specimens tested in the highest speed of the experiment had on average about 10% higher elastic modulus and developed on average about 11% higher tensile strength.

  15. Ab initio calculations of mechanical properties of bcc W–Re–Os random alloys: effects of transmutation of W

    NASA Astrophysics Data System (ADS)

    Li, Xiaojie; Schönecker, Stephan; Li, Ruihuan; Li, Xiaoqing; Wang, Yuanyuan; Zhao, Jijun; Johansson, Börje; Vitos, Levente

    2016-07-01

    To examine the effect of neutron transmutation on tungsten as the first wall material of fusion reactors, the elastic properties of W1‑x‑y  Re x  Os y (0  ⩽  x, y  ⩽  6%) random alloys in body centered cubic (bcc) structure are investigated systematically using the all-electron exact muffin-tin orbitals (EMTO) method in combination with the coherent-potential approximation (CPA). The calculated lattice constant and elastic properties of pure W are consistent with available experiments. Both Os and Re additions reduce the lattice constant and increase the bulk modulus of W, with Os having the stronger effect. The polycrystalline shear modulus, Young’s modulus and the Debye temperature increase (decrease) with the addition of Re (Os). Except for C 11, the other elastic parameters including C 12, C 44, Cauchy pressure, Poisson ratio, B/G, increase as a function of Re and Os concentration. The variations of the latter three parameters and the trend in the ratio of cleavage energy to shear modulus for the most dominant slip system indicate that the ductility of the alloy enhances with increasing Re and Os content. The calculated elastic anisotropy of bcc W slightly increases with the concentration of both alloying elements. The estimated melting temperatures of the W–Re–Os alloy suggest that Re or Os addition will reduce the melting temperature of pure W solid. The classical Labusch–Nabarro model for solid-solution hardening predicts larger strengthening effects in W1‑y  Os y than in W1‑x  Re x . A strong correlation between C‧ and the fcc–bcc structural energy difference for W1‑x‑y  Re x  Os y is revealed demonstrating that canonical band structure dictates the alloying effect on C‧. The structural energy difference is exploited to estimate the alloying effect on the ideal tensile strength in the [0 0 1] direction.

  16. Effects of Additives and Impurity on the Adhesive Behavior of the NiAl(110)/Al2O3 (0001) Interface: An Ab Initio Study

    NASA Astrophysics Data System (ADS)

    Ozfidan, Isil; Chen, Kuiying; Fu, Ming

    2011-12-01

    Using ab initio density functional theory (DFT), the adhesive behavior of NiAl(110)/Al2O3(0001) interface in thermal barrier coatings was systematically studied with an emphasis on the effects of alloying additives and impurity elements. To reveal possible atomic-scale mechanisms, the separations between certain atoms at the interface, the electron localization function (ELF), and the electron density of states (DOS) are thoroughly investigated. First, effects of individual elements such as S, Pt, and Cr, and reactive elements (REs) Hf, Zr, and Y, on the work of separation, W sep, of the interface were examined. As expected, the segregation of S to the interface significantly degrades the adhesion, while the substitution of Pt for Ni adjacent to the interface does not enhance the W sep. Cr and RE addition to the interface individually result in a considerable increase of W sep. Second, the addition of Pt, Hf, and Cr to the S containing interface is shown to mitigate the detrimental effect of sulfur to some extent. Co doping the interface with a selected combination of (Pt, Hf), (Pt, Cr), (Cr, Hf), (Cr, Y), (Hf, Y), and (Y, Zr) was implemented to probe possible synergistic interactions between elements on W sep. Synergistic effects are detected on increasing W sep for (Hf, Y), (Hf, Zr) combinations. Co doping the interface with (Cr, Y) and (Cr, Hf), however, is found to weaken the adhesion. Through a detailed analysis of electronic structures in terms of ELF and DOS, four dominant bonds across the interface, RE-O, RE-Ni, Aloxide-Ni, and AlNiAl-O, are identified to play a decisive role in governing the adhesive strength of the interface.

  17. Effects of quantum confinement on excited state properties of SrTiO3 from ab initio many-body perturbation theory

    NASA Astrophysics Data System (ADS)

    Reyes-Lillo, Sebastian E.; Rangel, Tonatiuh; Bruneval, Fabien; Neaton, Jeffrey B.

    2016-07-01

    The Ruddlesden-Popper (RP) homologous series Srn +1TinO3 n +1 provides a useful template for the study and control of the effects of dimensionality and quantum confinement on the excited state properties of the complex oxide SrTiO3. We use ab initio many-body perturbation theory within the G W approximation and the Bethe-Salpeter equation approach to calculate quasiparticle energies and absorption spectra of Srn +1TinO3 n +1 for n =1 -5 and ∞ . Our computed direct and indirect optical gaps are in excellent agreement with spectroscopic measurements. The calculated optical spectra reproduce the main experimental features and reveal excitonic structure near the gap edge. We find that electron-hole interactions are important across the series, leading to significant exciton binding energies that increase for small n and reach a value of 330 meV for n =1 , a trend attributed to increased quantum confinement. We find that the lowest-energy singlet exciton of Sr2TiO4 (n =1 ) localizes in the two-dimensional plane defined by the TiO2 layer, and we explain the origin of its localization.

  18. Effect of Intermolecular Hydrogen Bonding on the Nuclear Quadrupole Interaction in Imidazole and its Derivatives as Studied by ab initio Molecular Orbital Calculations

    NASA Astrophysics Data System (ADS)

    Nakamura, Nobuo; Masui, Hirotsugo; Ueda, Takahiro

    2000-02-01

    Ab initio Hartree-Fock molecular orbital calculations were applied to the crystalline imidazole and its derivatives in order to examine systematically the effect of possible N-H---N type hydrogen bond-ing on the nuclear quadrupole interaction parameters in these materials. The nitrogen quadrupole coupling constant (QCC) and the asymmetry parameter (η) of the electric field gradient (EFG) were found to depend strongly on the size of the molecular clusters, from single molecule, to dimer, trimer and to the infinite molecular chain, i.e., crystalline state, implying that the intermolecular N-H -N hydrogen bond affects significantly the electronic structure of imidazole molecule. A certain correla-tion between the QCC of 14N and the N-H bond distance R was also found and interpreted on the basis of the molecular orbital theory. However, we found that the value of the calculated EFG at the hy-drogen position of the N-H group, or the corresponding QCC value of 2 H, increases drastically as R-3 when R is shorter than about 0.1 nm, due probably to the inapplicability of the Gaussian basis sets to the very short chemical bond as revealed in the actual imidazole derivatives. We suggested that the ob-served N-H distances in imidazole derivatives should be re-examined.

  19. Effect of chemical composition on the elastic and electrical properties of the boron-oxygen-yttrium system studied by ab initio and experimental means

    NASA Astrophysics Data System (ADS)

    Music, Denis; Chirita, Valeriu; Schneider, Jochen M.; Helmersson, Ulf

    2004-03-01

    The effect of chemical composition on the elastic and electrical properties is studied for the BOxYz system with 0.27⩽x⩽1.14 and 0.36⩽z⩽0.08. We use ab initio calculations to obtain the elastic constants and density of states for BO1.5 and the BOY phase (yttrium substituting for oxygen in the boron suboxide structure). For decreasing x values, the elastic modulus is predicted to increase from 11 to 340 GPa, while electronic structure calculations suggest a shift in electrical properties from insulating to metallic. Thin films in the B-O-Y system are grown by reactive rf magnetron sputtering. As x decreases from 1.14 to 0.27, the elastic modulus increases from 12 to 282 GPa, which is a factor of 24, while resistivity decreases from 7.6±0.4 to (3.8±0.1)×10-2 Ωm. The observed shifts in elasticity and resistivity are shown to be induced by the associated changes in chemical bonding from van der Waals type in BO1.5 to icosahedral type in the BOY phase.

  20. ABS plastic RPCs

    SciTech Connect

    Ables, E.; Bionta, R.; Olson, H.; Ott, L.; Parker, E.; Wright, D.; Wuest, C

    1996-02-01

    After investigating a number of materials, we discovered that an ABS plastic doped with a conducting polymer performs well as the resistive electrode in a narrow gap RPC (resistive plate chamber). Operating in the streamer mode, we find efficiencies of 90-96% with low noise and low strip multiplicities. We have also studied a variety of operating gases and found that a mixture containing SF{sub 6}, a non-ozone depleting gas, argon and isobutane gives good streamer mode performance, even with isobutane concentrations of 20% or less.

  1. Environmental effects on the structure of metal ion-DOTA complexes: An ab initio study of radiopharmaceutical metals.

    SciTech Connect

    Lau, E Y; Lightstone, F C; Colvin, M E

    2006-02-10

    Quantum mechanical calculations were performed to study the differences between the important radiopharmaceutical metals yttrium (Y) and indium (In) bound by DOTA and modified DOTA molecules. Energies were calculated at the MP2/6-31+G(d)//HF/6-31G(d) levels, using effective core potentials on the Y and In ions. Although the minimum energy structures obtained are similar for both metal ion-DOTA complexes, changes in coordination and local environment significantly affect the geometries and energies of these complexes. Coordination by a single water molecule causes a change in the coordination number and a change in the position of the metal ion in In-DOTA; but, Y-DOTA is hardly affected by water coordination. When one of the DOTA carboxylates is replaced by an amide, the coordination energy for the amide arm shows a large variation between the Y and In ions. Optimizations including water and guandinium moieties to approximate the effects of antibody binding indicate a large energy cost for the DOTA-chelated In to adopt the ideal conformation for antibody binding.

  2. AB221. Effects of adult male circumcision on premature ejaculation: results from a prospective study in China

    PubMed Central

    Gao, Jingjing; Xu, Chuan; Zhang, Xiansheng

    2016-01-01

    Objective The purpose of this study is to investigate the effects of adult male circumcision on premature ejaculation (PE). Methods Therefore, between December 2009 and March 2014, a total of 575 circumcised men and 623 uncircumcised men (control group) were evaluated. Detailed evaluations (including circumcision and control groups) on PE were conducted before circumcision and at the 3-, 6-, 9-, and 12-month follow-up visits after circumcision. Self-estimated intravaginal ejaculatory latency time (IELT), patient-reported outcome measures, and 5-item version of the International Index of Erectile Function were used to measure the ejaculatory and erectile function for all subjects. Results The results showed that, during the 1 year follow-up, men after circumcision experienced higher IELT and better scores of control over ejaculation, satisfaction with sexual intercourse, and severity of PE than men before circumcision (P<0.001 for all). Similarly, when compared with the control group, the circumcised men reported significantly improved IELT, control over ejaculation, and satisfaction with sexual intercourse (P<0.001 for all). These findings suggested that circumcision might have positive effects on IELT, ejaculatory control, sexual satisfaction, and PE severity. Conclusions In addition, circumcision was significantly associated with the development of PE.

  3. ab initio based tight-binding investigation of quantum spin Hall effect in InAs/GaSb quantum wells

    NASA Astrophysics Data System (ADS)

    Wu, Quansheng; Soluyanov, Alexey; Troyer, Matthias

    Quantum spin Hall state is a topologically non-trivial quantum state, which can be used for designing various quantum devices including those potentially useful for quantum computing. Type-II InAs/GaSb semiconductor quantum well was predicted to realize this state of matter. In this work, we systematically investigate topological properties of this system using symmetrized Wannier-based tight-binding models. The model parameters are derived from first-principles hybrid functional calculations, which capture the right band gap and effective masses of both InAs and GaSb. By varying the thickness of InAs and GaSb layers, three possible phases are obtained: normal insulator, quantum spin Hall insulator, and semimetal, allowing us to optimize the growth conditions for the quantum spin Hall phase realization. Most importantly, we identify optimal growth directions, showing that a significant increase of the topological gap can be obtained by growing the quantum well in the [111]-direction. Phase diagrams are obtained for different layer thicknesses and growth directions. Effects of strain and applied electric fields are also discussed.

  4. The kinetics of the bimolecular A+B --> 0 reaction in condensed matter: Effects of non-equilibrium charge screening

    NASA Astrophysics Data System (ADS)

    Kuzovkov, V. N.; Kotomin, E. A.; von Niessen, W.

    1996-12-01

    The kinetics of the bimolecular A+B→0 reaction between charged reactants is studied in two dimensions, i.e., on a surface. The theory is based on the Kirkwood superposition approximation for three-particle densities and the self-consistent treatment of the electrostatic interactions defined by the non-uniform spatial distribution of similar and dissimilar reactants. Special attention is paid to pattern formation and many-particle effects arising from reaction-induced formation of loose domains containing similar reactants only. It is shown that the critical exponent α characterizing the algebraic concentration decay law, n(t)∝t-α, differs strongly between symmetric (DA=DB) and asymmetric (DA=0) reactant mobilities. This effect is abnormal from the point of view of standard chemical kinetics. It arises directly from the specific spatial distribution in the system as in ``raisins A in a dough B.'' At long reaction times the asymptotics of the interaction potentials is of non-equilibrium type at large relative distances. The accumulation kinetics in the presence of a permanent source is studied. Results of the microscopic formalism are compared with a previous mesoscopic theory.

  5. Ab initio investigation of helium in Y2Ti2O7: Mobility and effects on mechanical properties

    NASA Astrophysics Data System (ADS)

    Danielson, T.; Tea, E.; Hin, C.

    2016-08-01

    Oxide nanoclusters (NCs) in nanostructured ferritic alloys (NFAs) are known to be efficient trapping sites for the transmutation product helium. In this study, the migration barriers and potential energy surfaces of helium in Y2Ti2O7 are presented to explain the mobility of helium through oxide NCs and shed light on the accumulation of helium and the trapping mechanisms of the oxides. A complex tunnel-shaped potential energy surface is identified and gives rise to relatively large migration barriers. Subsequently, the effect of helium accumulation on the mechanical properties of Y2Ti2O7 oxide nanoclusters is investigated and it is shown that the mechanical properties of the oxide do not significantly degrade as helium accumulates.

  6. Effect of chemical substitutions on photo-switching properties of 3-hydroxy-picolinic acid studied by ab initio methods

    NASA Astrophysics Data System (ADS)

    Rode, Michał F.; Sobolewski, Andrzej L.

    2014-02-01

    Effect of chemical substitutions to the molecular structure of 3-hydroxy-picolinic acid on photo-switching properties of the system operating on excited-state intramolecular double proton transfer (d-ESIPT) process [M. F. Rode and A. L. Sobolewski, Chem. Phys. 409, 41 (2012)] was studied with the aid of electronic structure theory methods. It was shown that simultaneous application of electron-donating and electron-withdrawing substitutions at certain positions of the molecular frame increases the height of the S0-state tautomerization barrier (ensuring thermal stability of isomers) and facilitates a barrierless access to the S1/S0 conical intersection from the Franck-Condon region of the S1 potential-energy surface. Results of study point to the conclusion that the most challenging issue for practical design of a fast molecular photoswitch based on d-ESIPT phenomenon are to ensure a selectivity of optical excitation of a given tautomeric form of the system.

  7. Insights on finite size effects in ab initio study of CO adsorption and dissociation on Fe 110 surface

    NASA Astrophysics Data System (ADS)

    Chakrabarty, Aurab; Bouhali, Othmane; Mousseau, Normand; Becquart, Charlotte S.; El-Mellouhi, Fedwa

    2016-08-01

    Adsorption and dissociation of hydrocarbons on metallic surfaces represent crucial steps on the path to carburization, eventually leading to dusting corrosion. While adsorption of CO molecules on Fe surface is a barrier-less exothermic process, this is not the case for the dissociation of CO into C and O adatoms and the diffusion of C beneath the surface that are found to be associated with large energy barriers. In practice, these barriers can be affected by numerous factors that combine to favour the CO-Fe reaction such as the abundance of CO and other hydrocarbons as well as the presence of structural defects. From a numerical point of view, studying these factors is challenging and a step-by-step approach is necessary to assess, in particular, the influence of the finite box size on the reaction parameters for adsorption and dissociation of CO on metal surfaces. Here, we use density functional theory (DFT) total energy calculations with the climbing-image nudged elastic band method to estimate the adsorption energies and dissociation barriers for different CO coverages with surface supercells of different sizes. We further compute the effect of periodic boundary condition for DFT calculations and find that the contribution from van der Waals interaction in the computation of adsorption parameters is important as they contribute to correcting the finite-size error in small systems. The dissociation process involves carbon insertion into the Fe surface causing a lattice deformation that requires a larger surface system for unrestricted relaxation. We show that, in the larger surface systems associated with dilute CO-coverages, C-insertion is energetically more favourable, leading to a significant decrease in the dissociation barrier. This observation suggests that a large surface system with dilute coverage is necessary for all similar metal-hydrocarbon reactions in order to study their fundamental electronic mechanisms, as an isolated phenomenon, free from

  8. Synthetic gauge fields for vibrational excitations of trapped ions.

    PubMed

    Bermudez, Alejandro; Schaetz, Tobias; Porras, Diego

    2011-10-01

    The vibrations of a collection of ions in a microtrap array can be described in terms of tunneling phonons. We show that the vibrational couplings may be tailored by using a gradient of the trap frequencies together with a periodic driving of the trapping potentials. These ingredients allow us to induce effective gauge fields on the vibrational excitations, such that phonons mimic the behavior of charged particles in a magnetic field. In particular, microtrap arrays are well suited to realize a quantum simulator of the famous Aharonov-Bohm effect and observe the paradigmatic edge states typical from quantum-Hall samples and topological insulators. PMID:22107274

  9. Transverse Force on Quarks in Deep-Inelastic Scattering

    NASA Astrophysics Data System (ADS)

    Burkardt, Matthias

    2015-10-01

    Transverse single-spin asymmetries are not the only observable where the transverse force on quarks in DIS plays a role. For example, higher-twist effects in polarized inclusive DIS can be related to that force. Furthermore the torque due to that force is relevant when comparing the Jaffe-Manohar with the Ji definition for quark orbital angular momentum. I explain the origin of that force in semi-classical pictures and discuss connections and differences with the Aharonov-Bohm effect.

  10. Some inconvenient truths

    NASA Astrophysics Data System (ADS)

    Woodard, R. P.

    2016-05-01

    A recent paper by Fröb employs the linearized Weyl-Weyl correlator to construct the tensor power spectrum. Although his purpose was to argue that infrared divergences and secular growth in the graviton propagator are gauge artefacts, a closer examination of the problem leads to the opposite conclusion. The analogies with the BMS symmetries of graviton scattering on a flat background, and with the Aharonov-Bohm effect of quantum mechanics, suggest that de Sitter breaking secular growth is likely to be observable in graviton loop effects. And a recent result for the vacuum polarization does seem to show it.

  11. Geometric-phase atom optics and interferometry

    NASA Astrophysics Data System (ADS)

    Zygelman, B.

    2015-10-01

    We illustrate how geometric gauge forces and topological phase effects emerge in atomic and molecular systems without employing assumptions that rely on adiabaticity. We show how geometric magnetism may be harnessed to engineer novel quantum devices including a velocity sieve, a component in mass spectrometers, for neutral atoms. We introduce and outline a possible experimental setup that demonstrates topological interferometry for neutral spin-1/2 systems. For that two-level system, we study the transition from Abelian to non-Abelian behavior and explore its relation to the molecular Aharonov-Bohm effect.

  12. Ab initio, theoretical and Monte Carlo approaches for the magnetocaloric effect in DyNi4Si

    NASA Astrophysics Data System (ADS)

    Laghrissi, Ayoub; Salmani, El Mehdi; Ez-Zahraouy, Hamid; Benyoussef, Abdelilah

    2016-08-01

    The magnetic and magnetocaloric properties of DyNi4Si alloys in YNi4Si-type orthorhombic structure have been investigated by using a combination of first-principles calculations and mean field theory, effective field theory, and Monte Carlo simulation. We find that Magnetic results of DyNi4Si compound show ferromagnetic-type ordering at 19 K, the magnetization-field isotherms for DyNi4Si exhibit hysteresis loop at 2 K due to strong magnetic anisotropy. The non-saturating behavior and the value of the magnetic moment of 7.7 μB/fu in 140 kOe at 2 K where the theoretical value for DyNi4Si only is about 10 μB, this suggest a not completely ordered ferromagnetic state of DyNi4Si (Morozkin et al., 2015) [2]. The isothermal entropy changes for H=14 T at T=22 K is -ΔS=15.6 J/(kg K). The obtained results are in good agreement with available experimental data. This study allows the suggestion of the compatible Ising model for a new class of compound YNi4Si-type, which shows magnetocaloric behavior at low temperature.

  13. Hydrogen effect on electronic and magnetic properties of Cd1-xMnxTe: Ab initio study

    NASA Astrophysics Data System (ADS)

    Larabi, A.; Merad, G.; Abdelaoui, I.; Sari, A.

    2016-07-01

    Hydrogen effect on electronic and magnetic properties of diluted magnetic semiconductor (DMS) Cd1-xMnxTe for x composition of 0.125 has been investigated using the projected augmented wave (PAW) based on density functional theory (DFT) formalism within the generalized gradient approximation (GGA). The results show that the Mn dopant is spin-polarized with magnetic moment of 4.189 μB per Mn atom at x≈0.125. The calculated formation energies indicate that the hydrogen is not stable in CdTe and the lowest energy position for H is at the Cd-Mn bond center in Cd0.875Mn0.125Te. We find also that the existence of interstitial hydrogen decreases the magnetic moment of Cd0.875Mn0.125Te diluted magnetic semiconductor. From the calculated density of state, we observed that the presence of hydrogen does not cause a change in electronic properties of Cd0.875Mn0.125Te.

  14. Effect of chemical substitutions on photo-switching properties of 3-hydroxy-picolinic acid studied by ab initio methods

    SciTech Connect

    Rode, Michał F. Sobolewski, Andrzej L.

    2014-02-28

    Effect of chemical substitutions to the molecular structure of 3-hydroxy-picolinic acid on photo-switching properties of the system operating on excited-state intramolecular double proton transfer (d-ESIPT) process [M. F. Rode and A. L. Sobolewski, Chem. Phys. 409, 41 (2012)] was studied with the aid of electronic structure theory methods. It was shown that simultaneous application of electron-donating and electron-withdrawing substitutions at certain positions of the molecular frame increases the height of the S{sub 0}-state tautomerization barrier (ensuring thermal stability of isomers) and facilitates a barrierless access to the S{sub 1}/S{sub 0} conical intersection from the Franck-Condon region of the S{sub 1} potential-energy surface. Results of study point to the conclusion that the most challenging issue for practical design of a fast molecular photoswitch based on d-ESIPT phenomenon are to ensure a selectivity of optical excitation of a given tautomeric form of the system.

  15. Towards Accurate Ab Initio Predictions of the Spectrum of Methane

    NASA Technical Reports Server (NTRS)

    Schwenke, David W.; Kwak, Dochan (Technical Monitor)

    2001-01-01

    We have carried out extensive ab initio calculations of the electronic structure of methane, and these results are used to compute vibrational energy levels. We include basis set extrapolations, core-valence correlation, relativistic effects, and Born- Oppenheimer breakdown terms in our calculations. Our ab initio predictions of the lowest lying levels are superb.

  16. AB036. Effects and its potential mechanisms of Cox-2 inhibitors on ejaculation latency of rat with experimental autoimmune prostatitis

    PubMed Central

    Zheng, Tao; Wang, Rui; Zhang, Tian-Biao; Jia, Dong-Hui; Wang, Chao-Liang; Sun, Yang; Zhang, Wei-Xing

    2016-01-01

    Background To investigate the effects and its potential mechanisms of Cox-2 inhibitors on ejaculation latency of rat with experimental autoimmune prostatitis (EAP). Methods Thirty six male Wistar rats with normal sexual function were screened by using the copulatory test, and were randomly divided into 3 groups: the model group (n=16), the normal control group (n=10) and the celecoxib treatment group (n=10). EAP rat model was established in the model group and the celecoxib treatment group by subcutaneous multiple point’s injection of male prostate gland extract emulsified in an equal volume of Freund’s adjuvant at the 0 and 21th day. Control animals received equal volume of saline. From the 0th day, the celecoxib treatment group was given a gavage of celecoxib (18 mg·kg-1·d-1), the model group and the normal control group were given a gavage of saline (0.1 mL·kg-1·d-1). Eight weeks later, the sexual behavior was investigated by the copulatory test, the morphological change of prostatic tissue was observed by light microscopy after HE staining, cytokines (TNF-α, IL-1β) in serum were detected by ELISA, the levels of 5-HT, 5-HT1A receptor, 5-HT2C receptor and SERT in T13-L2 and L5-S2 spinal cord tissue were detected by immunohistochemical staining and Western Blot. Results In model group, prostatic inflammation was found in 12 rats, and not in another 4 rats. The 4 rats were not included in the statistical analysis. In normal control group, prostatic inflammation was not found. In the celecoxib treatment group, there was a small amount of interstitial infiltration of inflammatory cells in rat’s prostate. In the copulatory test, compared with normal control group, mount latency (ML) and intromission latency (IL) in the model group were significantly prolonged (P<0.05); ejaculation latency (EL) in the model group was significantly shortened (P<0.05). There was no significant difference in these sexual behavior parameters between the normal control group and

  17. AB041. Effectiveness and cost impact evaluation of fluticasone propionate/formoterol compared to fluticasone propionate/salmeterol

    PubMed Central

    Ming, Simon Wan Yau; Small, Iain; Wolfe, Stephanie; Hamil, John; Gruffydd-Jones, Kevin; Daly, Cathal; Soriano, Joan B.; Gardner, Liz; Skinner, Derek; Price, David

    2016-01-01

    Background Treatment of asthmatics with an inhaled corticosteroid (ICS) and long-acting beta agonist (LABA) is recommended for maintenance treatment according to Step 3 in the GINA guidelines. Fixed-dose combination (FDC) inhalers simplify the dosing regimen and may improve adherence over their separate components. However, the effectiveness and cost impact of FDC devices containing fluticasone propionate/formoterol (FP/FOR) compared to fluticasone/salmeterol (FP/SAL) in asthma patients who initiate or switch to FDC ICS/LABA inhalers have not been studied in real-life patients in the United Kingdom. To determine whether FP/FOR is non-inferior to FP/SAL in patients who initiate or switch to a FDC ICS/LABA therapy with respect to decreasing the occurrence of asthma exacerbations and overall cost impact. Methods This study used a matched, historical cohort design to compare the two FDC ICS/LABA treatments using the Optimal Patient Care Database. Based on a 1-year exploratory analysis of baseline variables such as comorbidities, current treatment, demographics and clinical measurements, cohorts were matched to ensure similar patients were compared over a 1-year outcome. Two cohorts of patients were studied: one of patients initiated on combination therapy (either FP/FOR or FP/SAL) and one of patients either switched from FP/SAL to FP/FOR or who remained on FP/SAL. The primary outcome studied non-inferiority in terms of percentage of patients who were free from severe asthma exacerbations (defined by ATS/ERS position statements) for patients prescribed FP/FORversusFP/SAL in the outcome year. Secondary outcomes included the rate of asthma exacerbations, clinical exacerbations, asthma control, treatment stability, and lower respiratory tract hospitalisations. Cost impact outcomes included a comparison of resource costs, drug costs and combined drug and resource costs. Results The study included 2,472 patients (618 patients in FP/FOR and 1,854 patients in FP/SAL cohorts

  18. Production of anti-horse antibodies induced by IgG, F(ab')2 and Fab applied repeatedly to rabbits. Effect on antivenom pharmacokinetics.

    PubMed

    Vázquez, Hilda; Olvera, Felipe; Alagón, Alejandro; Sevcik, Carlos

    2013-12-15

    We separated whole IgG, Fab and F(ab')2 fragments from horse plasma. We previously studied the pharmacokinetics of these immunoglobulins and fragments in rabbits and shown that Fab and F(ab')2 pharmacokinetics were well described by a three-exponential kinetics, while IgG and IgG(T) pharmacokinetics, however, deviated from the three-exponential kinetics 120 h after injecting a bolus of the immunotherapeutics; this departure was shown to be due to a surge of anti-horse antibodies occurring after 120 h, peaking at ≈260 h and decaying slowly afterward (Vázquez et al., 2010). We now describe antivenom pharmacokinetics and anti-horse IgG production in rabbits receiving three boluses (300 μg/kg, I.V.) of Fab, F(ab')2 or IgG separated by 21 days. PMID:24047962

  19. Cold Atoms in Non-Abelian Gauge Potentials: From the Hofstadter Moth to Lattice Gauge Theory

    SciTech Connect

    Osterloh, K.; Baig, M.; Santos, L.; Zoller, P.; Lewenstein, M.

    2005-07-01

    We demonstrate how to create artificial external non-Abelian gauge potentials acting on cold atoms in optical lattices. The method employs atoms with k internal states, and laser assisted state sensitive tunneling, described by unitary kxk matrices. The single-particle dynamics in the case of intense U(2) vector potentials lead to a generalized Hofstadter butterfly spectrum which shows a complex mothlike structure. We discuss the possibility to realize non-Abelian interferometry (Aharonov-Bohm effect) and to study many-body dynamics of ultracold matter in external lattice gauge fields.

  20. On the Landau system in noncommutative phase-space

    NASA Astrophysics Data System (ADS)

    Gangopadhyay, Sunandan; Saha, Anirban; Halder, Aslam

    2015-12-01

    We consider the Landau system in a canonically noncommutative phase-space. A set of generalized transformations containing scaling parameters is derived which maps the NC problem to an equivalent commutative problem. The energy spectrum admits NC corrections which are computed using the explicit NC variables as well as the commutative-equivalent variables. Their exact matching solidifies the evidence of the equivalence of the two approaches. We also obtain the magnetic length and level degeneracy, which admit NC corrections. We further study the Aharonov-Bohm effect where the phase-shift is found to alter due to noncommutativity and also depends on the scaling parameters.

  1. Observation of localized flat-band modes in a quasi-one-dimensional photonic rhombic lattice.

    PubMed

    Mukherjee, Sebabrata; Thomson, Robert R

    2015-12-01

    We experimentally demonstrate the photonic realization of a dispersionless flat band in a quasi-one-dimensional photonic lattice fabricated by ultrafast laser inscription. In the nearest neighbor tight binding approximation, the lattice supports two dispersive and one nondispersive (flat) band. We experimentally excite superpositions of flat-band eigenmodes at the input of the photonic lattice and show the diffractionless propagation of the input states due to their infinite effective mass. In the future, the use of photonic rhombic lattices, together with the successful implementation of a synthetic gauge field, will enable the observation of Aharonov-Bohm photonic caging. PMID:26625021

  2. Transport through quantum rings

    NASA Astrophysics Data System (ADS)

    António, B. A. Z.; Lopes, A. A.; Dias, R. G.

    2013-07-01

    The transport of fermions through nanocircuits plays a major role in mesoscopic physics. Exploring the analogy with classical wave scattering, basic notions of nanoscale transport can be explained in a simple way, even at the level of undergraduate solid state physics courses, and more so if these explanations are supported by numerical simulations of these nanocircuits. This paper presents a simple tight-binding method for the study of the conductance of quantum nanorings connected to one-dimensional leads. We show how to address the effects of applied magnetic and electric fields and illustrate concepts such as Aharonov-Bohm conductance oscillations, resonant tunneling and destructive interference.

  3. Optical absorption in semiconductor nanorings under electric and magnetic fields

    NASA Astrophysics Data System (ADS)

    Zhang, Tong-Yi; Cao, Jun-Cheng; Zhao, Wei

    2005-01-01

    The optical absorption in semiconductor nanorings under a lateral DC field and a perpendicular magnetic field is numerically simulated by coherent wave approach. The exciton dominated optical absorption is compared with the free-carrier interband absorption to demonstrate the key role of Coulomb interaction between electron and hole. The influence of the lateral DC field and the perpendicular magnetic field on the optical absorption are discussed in detail. It shows that the lateral DC field can significantly enhance the Aharonov-Bohm effect of the neutral excitons in semiconductor nanorings.

  4. Interband optical spectra of magnetoexcitons in semiconductor nanorings: Electron-hole spatial correlation

    NASA Astrophysics Data System (ADS)

    Citrin, D. S.; Maslov, A. V.

    2005-08-01

    An analytic model [R. A. Römer and M. E. Raikh, Phys. Rev. B 62, 7045 (2000); K. Moulopoulos and M. Constantinou, Phys. Rev. B 70, 235327 (2004)] for magnetoexcitons in nanoscale semiconductor rings is extended to calculate directly the linear optical properties. The spectroscopic properties exhibit pronounced Φ0=hc/e excitonic Aharonov-Bohm oscillations in the threading magnetic flux Φ when the ring radius R is less than the effective exciton Bohr radius a0 . The electron-hole spatial correlation induced by an optical field as a function of nanoring radius and threading magnetic flux is studied.

  5. Dirac oscillator interacting with a topological defect

    SciTech Connect

    Carvalho, J.; Furtado, C.; Moraes, F.

    2011-09-15

    In this work we study the interaction problem of a Dirac oscillator with gravitational fields produced by topological defects. The energy levels of the relativistic oscillator in the cosmic string and in the cosmic dislocation space-times are sensible to curvature and torsion associated to these defects and are important evidence of the influence of the topology on this system. In the presence of a localized magnetic field the energy levels acquire a term associated with the Aharonov-Bohm effect. We obtain the eigenfunctions and eigenvalues and see that in the nonrelativistic limit some results known in standard quantum mechanics are reached.

  6. Quantum Electronic Transport of Topological Surface States in β-Ag2Se Nanowire.

    PubMed

    Kim, Jihwan; Hwang, Ahreum; Lee, Sang-Hoon; Jhi, Seung-Hoon; Lee, Sunghun; Park, Yun Chang; Kim, Si-In; Kim, Hong-Seok; Doh, Yong-Joo; Kim, Jinhee; Kim, Bongsoo

    2016-04-26

    Single-crystalline β-Ag2Se nanostructures, a new class of 3D topological insulators (TIs), were synthesized using the chemical vapor transport method. The topological surface states were verified by measuring electronic transport properties including the weak antilocalization effect, Aharonov-Bohm oscillations, and Shubnikov-de Haas oscillations. First-principles band calculations revealed that the band inversion in β-Ag2Se is caused by strong spin-orbit coupling and Ag-Se bonding hybridization. These investigations provide evidence of nontrivial surface state about β-Ag2Se TIs that have anisotropic Dirac cones. PMID:27018892

  7. Tunable strength saddle-point contacts impact on quantum rings transmission

    NASA Astrophysics Data System (ADS)

    González, J. J.; Diago-Cisneros, L.

    2016-09-01

    A particular subject of investigation is the role of several sadle-point contact (QPC) parameters on the scattering properties of an Aharonov-Bohm-Aharonov-Casher quantum ring (QR) under Rashba-type spin orbit interaction. We discuss the interplay of the conductance with the confinement strengths and height of the QPC, which yields new and tunable harmonic and non-harmonics patterns, while one manipulates these constriction parameters. This phenomenology may be of utility to implement a novel way to modulate spin interference effects in semiconducting QRs, providing an appealing test-platform for spintronics applications.

  8. Electromagnetic potential vectors and the Lagrangian of a charged particle

    NASA Technical Reports Server (NTRS)

    Shebalin, John V.

    1992-01-01

    Maxwell's equations can be shown to imply the existence of two independent three-dimensional potential vectors. A comparison between the potential vectors and the electric and magnetic field vectors, using a spatial Fourier transformation, reveals six independent potential components but only four independent electromagnetic field components for each mode. Although the electromagnetic fields determined by Maxwell's equations give a complete description of all possible classical electromagnetic phenomena, potential vectors contains more information and allow for a description of such quantum mechanical phenomena as the Aharonov-Bohm effect. A new result is that a charged particle Lagrangian written in terms of potential vectors automatically contains a 'spontaneous symmetry breaking' potential.

  9. On a relation of the angular frequency to the Aharonov-Casher geometric phase in a quantum dot

    NASA Astrophysics Data System (ADS)

    Barboza, P. M. T.; Bakke, K.

    2016-09-01

    By analysing the behaviour of a neutral particle with permanent magnetic dipole moment confined to a quantum dot in the presence of a radial electric field, Coulomb-type and linear confining potentials, then, an Aharonov-Bohm-type effect for bound states and a dependence of the angular frequency of the system on the Aharonov-Casher geometric phase and the quantum numbers associated with the radial modes, the angular momentum and the spin are obtained. In particular, the possible values of the angular frequency and the persistent spin currents associated with the ground state are investigated in two different cases.

  10. Non-Abelian vortices and non-Abelian statistics

    SciTech Connect

    Lo, H.; Preskill, J. )

    1993-11-15

    We study the interactions of non-Abelian vortices in two spatial dimensions. These interactions have novel features, because the Aharonov-Bohm effect enables a pair of vortices to exchange quantum numbers. The cross section for vortex-vortex scattering is typically a multivalued function of the scattering angle. There can be an exchange contribution to the vortex-vortex scattering amplitude that adds coherently with the direct amplitude, even if the two vortices have distinct quantum numbers. Thus two vortices can be indistinguishable'' even though they are not the same.

  11. Semiclassical and quantum transport in the two-dimensional electron gas in a hard-wall antidot lattice

    NASA Astrophysics Data System (ADS)

    Kozlov, D. A.; Kvon, Z. D.; Plotnikov, A. E.

    2009-03-01

    Commensurate peaks of magnetoresistance and Shubnikov-de Haas and Aharonov-Bohm oscillations in the two-dimensional electron gas (2DEG) in a lattice of antidots with hard potential walls have been experimentally studied. The behavior of both classical magnetoresistance peaks and quantum oscillations has been shown to fundamentally depend on the lattice period and the antidot size, as well as on the smoothness of the potential at the 2DEG-antidot interface. This result indicates the necessity of revising the interpretation of all numerous experiments with antidot lattices, since this effect has been explicitly or implicitly neglected in them.

  12. Kondo-induced electric polarization modulated by magnetic flux through a triangular triple quantum dot

    NASA Astrophysics Data System (ADS)

    Koga, M.; Matsumoto, M.; Kusunose, H.

    2015-03-01

    The Kondo effect plays an important role in emergence of electric polarization in a triangular triple-quantum-dot system, where one of the three dots is point-contacted with a single lead, and a magnetic flux penetrates through the triangular loop. The Kondo-induced electric polarization exhibits an Aharonov-Bohm type oscillation as a function of the magnetic flux. Our theoretical study shows various oscillation patterns associated with the field-dependent mixing of twofold orbitally degenerate ground states and their sensitivity to the point contact.

  13. High-cadence spectroscopy of M dwarfs - I. Analysis of systematic effects in HARPS-N line profile measurements on the bright binary GJ 725A+B

    NASA Astrophysics Data System (ADS)

    Berdiñas, Z. M.; Amado, P. J.; Anglada-Escudé, G.; Rodríguez-López, C.; Barnes, J.

    2016-07-01

    Understanding the sources of instrumental systematic noise is a must to improve the design of future spectrographs. In this study, we alternated observations of the well-suited pair of M-stars GJ 725A+B to delve into the sub-night High Accuracy Radial Velocity Planet Searcher for the Northern hemisphere (HARPS-N) response. Besides the possible presence of a low-mass planet orbiting GJ 725B, our observations reveal changes in the spectral energy distribution (SED) correlated with measurements of the width of the instrumental line profile and, to a lower degree, with the Doppler measurements. To study the origin of these effects, we searched for correlations among several quantities defined and measured on the spectra and on the acquisition images. We find that the changes in apparent SED are very likely related to flux losses at the fibre input. Further tests indicate that such flux losses do not seriously affect the shape of the instrumental point spread function of HARPS-N, but identify an inefficient fitting of the continuum as the most likely source of the systematic variability observed in the full width at half-maximum. This index, accounting for the HARPS-N cross-correlation profiles width, is often used to decorrelate Doppler time series. We show that the Doppler measurement obtained by a parametric least-squares fitting of the spectrum accounting for continuum variability is insensitive to changes in the slope of the SED, suggesting that forward modelling techniques to measure moments of the line profile are the optimal way to achieve higher accuracy. Remaining residual variability at ˜1 m s-1 suggests that for M-stars Doppler surveys the current noise floor still has an instrumental origin.

  14. [The effects of transgenic Cry1Ac+Cry2Ab cotton on cotton bollworm control and functional response of predators on whitefly].

    PubMed

    Junyu, Luo; Shuai, Zhang; Limin, L V; Chunyi, Wang; Xiangzhen, Zhu; Jinjie, Cuil

    2015-06-01

    In this study, we detected and clarified the roles of transgenic Cry1Ac+Cry2Ab cotton "639020" in controlling cotton bollworm (Helicoverpa armigera) during critical periods of bud stage (second generation of bollworm), flowering stage (third generation of bollworm) and bolling stage (fourth generation of bollworm) as well as the influences of 639020 cotton on functional response of the main predators (Chrysopa sinica larvae, Propylaea japonica, Orius and Erigonidium graminicola ) on whitefly using transgenic Cry1Ac cotton "CCRI41" and conventional cotton "CCRI49" as the control. Our results showed that the 639020 cotton well controlled the second and third generation of bollworm, and the level of insect resistance increased by 52.85% and 16.22% separately compared with that of CCRI41, with a significant effect on the second generation of bollworm. Moreover, the number of bollworm eggs in 639020 cotton field was lower than that in CCRI41 and CCRI49 cotton fields (except the second generation of bollworm) during the cotton bud, flowering and bolling stages. Although the number of bollworm larvae in 639020 cotton field was significantly lower than that in CCRI49 field, and both under the controlling index, it has no significant difference compared with that in CCRI41 cotton field. There were also no obvious changes in predator functions of Chrysopa sinica, Propylaea japonica, Orius and Erigonidium graminicola on bemisia tabaci between 639020, CCRI41 and CCRI49 cotton filed. This study evaluated the safety of new transgenic cotton on environment, anti-insect activity of exogenous gene and the safety of production and application prospect. PMID:26351054

  15. The Effect of Molecular Conformation on the Accuracy of Theoretical (1)H and (13)C Chemical Shifts Calculated by Ab Initio Methods for Metabolic Mixture Analysis.

    PubMed

    Chikayama, Eisuke; Shimbo, Yudai; Komatsu, Keiko; Kikuchi, Jun

    2016-04-14

    NMR spectroscopy is a powerful method for analyzing metabolic mixtures. The information obtained from an NMR spectrum is in the form of physical parameters, such as chemical shifts, and construction of databases for many metabolites will be useful for data interpretation. To increase the accuracy of theoretical chemical shifts for development of a database for a variety of metabolites, the effects of sets of conformations (structural ensembles) and the levels of theory on computations of theoretical chemical shifts were systematically investigated for a set of 29 small molecules in the present study. For each of the 29 compounds, 101 structures were generated by classical molecular dynamics at 298.15 K, and then theoretical chemical shifts for 164 (1)H and 123 (13)C atoms were calculated by ab initio quantum chemical methods. Six levels of theory were used by pairing Hartree-Fock, B3LYP (density functional theory), or second order Møller-Plesset perturbation with 6-31G or aug-cc-pVDZ basis set. The six average fluctuations in the (1)H chemical shift were ±0.63, ± 0.59, ± 0.70, ± 0.62, ± 0.75, and ±0.66 ppm for the structural ensembles, and the six average errors were ±0.34, ± 0.27, ± 0.32, ± 0.25, ± 0.32, and ±0.25 ppm. The results showed that chemical shift fluctuations with changes in the conformation because of molecular motion were larger than the differences between computed and experimental chemical shifts for all six levels of theory. In conclusion, selection of an appropriate structural ensemble should be performed before theoretical chemical shift calculations for development of an accurate database for a variety of metabolites. PMID:26963288

  16. Ab initio calculations of the Fe(II) and Fe(III) isotopic effects in citrates, nicotianamine, and phytosiderophore, and new Fe isotopic measurements in higher plants

    NASA Astrophysics Data System (ADS)

    Moynier, Frédéric; Fujii, Toshiyuki; Wang, Kun; Foriel, Julien

    2013-05-01

    Iron is one of the most abundant transition metal in higher plants and variations in its isotopic compositions can be used to trace its utilization. In order to better understand the effect of plant-induced isotopic fractionation on the global Fe cycling, we have estimated by quantum chemical calculations the magnitude of the isotopic fractionation between different Fe species relevant to the transport and storage of Fe in higher plants: Fe(II)-citrate, Fe(III)-citrate, Fe(II)-nicotianamine, and Fe(III)-phytosiderophore. The ab initio calculations show firstly, that Fe(II)-nicotianamine is ˜3‰ (56Fe/54Fe) isotopically lighter than Fe(III)-phytosiderophore; secondly, even in the absence of redox changes of Fe, change in the speciation alone can create up to ˜1.5‰ isotopic fractionation. For example, Fe(III)-phytosiderophore is up to 1.5‰ heavier than Fe(III)-citrate2 and Fe(II)-nicotianamine is up to 1‰ heavier than Fe(II)-citrate. In addition, in order to better understand the Fe isotopic fractionation between different plant components, we have analyzed the iron isotopic composition of different organs (roots, seeds, germinated seeds, leaves and stems) from six species of higher plants: the dicot lentil (Lens culinaris), and the graminaceous monocots Virginia wild rye (Elymus virginicus), Johnsongrass (Sorghum halepense), Kentucky bluegrass (Poa pratensis), river oat (Uniola latifolia), and Indian goosegrass (Eleusine indica). The calculations may explain that the roots of strategy-II plants (Fe(III)-phytosiderophore) are isotopically heavier (by about 1‰ for the δ56Fe) than the upper parts of the plants (Fe transported as Fe(III)-citrate in the xylem or Fe(II)-nicotianamine in the phloem). In addition, we suggest that the isotopic variations observed between younger and older leaves could be explained by mixing of Fe received from the xylem and the phloem.

  17. Effects of Cholesterol Incorporation on the Physicochemical, Colloidal, and Biological Characteristics of pH-sensitive AB2 Miktoarm Polymer-Based Polymersomes

    PubMed Central

    Yin, Haiqing; Kang, Han Chang; Huh, Kang Moo; Bae, You Han

    2014-01-01

    In our previous study, a histidine-based AB2 miktoarm polymer, methoxy poly(ethylene glycol)-b-poly(l-histidine)2 (mPEG-b-(PolyHis)2), was designed to construct pH-sensitive polymersomes that transform in acidic pH; the polymer self-assembles into a structure that mimics phospholipids. In this study, the polymersomes further imitated liposomes due to the incorporation of cholesterol (CL). The hydrodynamic radii of the polymersomes increased with increasing CL wt% (e.g., 70 nm for 0 wt% vs. 91 nm for 1 wt%), resulting in an increased capacity for encapsulating hydrophilic drugs (e.g., 0.92 µL/mg for 0 wt% vs. 1.42 µL/mg for 1 wt%). The CL incorporation enhanced the colloidal stability of the polymersomes in the presence of serum protein and retarded their payload release. However, CL-incorporating polymersomes still demonstrated accelerated release of a hydrophilic dye (e.g., 5(6)-carboxyfluorescein (CF)) below pH 6.8 without losing their desirable pH sensitivity. CF-loaded CL-incorporating polymersomes showed better cellular internalization than the hydrophilic CF, whereas doxorubicin (DOX)-loaded CL-incorporating polymersomes presented similar or somewhat lower anti-tumor effects than free hydrophobic DOX. The findings suggest that CL-incorporating mPEG-b-(PolyHis)2-based polymersomes may have potential for intracellular drug delivery of chemical drugs due to their improved colloidal stability, lower drug loss during circulation, acidic pH-induced drug release, and endosomal disruption. PMID:24463148

  18. A Comprehensive Assessment of the Effects of Transgenic Cry1Ac/Cry1Ab Rice Huahui 1 on Adult Micraspis discolor (Fabricius) (Coleoptera: Coccinellidae).

    PubMed

    Zhou, Xia; Guo, Yunling; Kong, Hua; Zuo, Jiao; Huang, Qixing; Jia, Ruizong; Guo, Anping; Xu, Lin

    2016-01-01

    Micraspis discolor (Fabricius) (Coleoptera: Coccinellidae) is a widely distributed coleoptera predator in southern Asia in rice ecosystem, and adult M. discolor feed on both rice pollen and soft-bodied arthropods. Bitrophic bioassay and tritrophic bioassay were conducted to evaluate the potential impact of Cry1Ac/Cry1Ab-expressing rice Huahui 1 and its non-transgenic counterpart Minghui 63 on fitness parameters of adult M. discolor. The results showed that the survival, and fecundity of this beetle' adults were not different when they fed on Bt rice or non-Bt rice pollen or Nilaparvata lugens (Stål) reared on Bt rice or non-Bt rice. Toxicity assessment to ensure M. discolor adults were not sensitive to Cry1Ab or Cry1Ac protein independent from the pollen background, M. discolor adults were fed with an artificial diet containing Cry1Ac, Cry1Ab or both protein approximately 10 times higher concentration than in Huahui 1 rice pollen. No difference was detected for any of the life-table parameters tested between Cry protein-containing and pure diet. Artificial diet containing E-64 (N-(trans-Epoxysuccinyl)-L-leucine 4-guanidinobutylamide) was included as a positive control. In contrast, the pre-oviposition and fecundity of M. discolor were significantly adversely affected by feeding on E-64-containing diet. In both bioassays, the uptakes of Cry protein by adult M. discolor were tested by ELISA measurements. These results indicated that adults of M. discolor are not affected by Cry1Ab- or Cry1Ac-expressing rice pollen and are not sensitive to Cry protein at concentrations exceeding the levels in rice pollen in Huahui1. This suggests that M. discolor adults would not be harmed by Cry1Ac/Cry1Ab rice if Bt rice Huahui 1 were commercialized. PMID:26914608

  19. A bispecific antibody (ScBsAbAgn-2/TSPO) target for Ang-2 and TSPO resulted in therapeutic effects against glioblastomas.

    PubMed

    Li, Jia; Zhang, Zhiming; Lv, Lianjie; Qiao, Haibo; Chen, Xiuju; Zou, Changlin

    2016-04-01

    Antibody-based targeted therapy of cancers requires the antibody targeting of specific molecules inducing tumor cells apoptosis or death. Angiopoietin-2 (Agn-2) and translocator protein (TSPO) are identified as potential target molecules for glioblastoma therapy. The single chain anti-Agn-2 antibody (Anag-2) and anti-TSPO antibody (ATSPO) were obtained by monoclonal antibody screening. In the present study, for specific targeting and killing, we generated a recombinant bispecific antibody comprising a single-chain Fragment variable (ScFv) of anti-human Agn-2 and anti-human TSPO (ScBsAbAgn-2/TSPO), which is the mediator for mitochondrial apoptosis and tumor angiogenesis. In vitro, ScBsAbAgn-2/TSPO simultaneously bounded to both targets with a high antigen-binding affinity to Anag-2 and TSPO compared to the individual antibody. The higher expression of Ang-2 and TSPO was observed in bevacizumab-treated glioblastoma compared to normal rat brain endothelium. We also observed apoptosis-mediated cytotoxicity was improved, which resulted in the elimination of up to 90% of the target cells within 72 h. ScBsAbAgn-2/TSPO inhibited tumor growth, decreased vascular permeability, led to extended survival, improved pericyte coverage, depletion of tumor-associated macrophages, and increased numbers of intratumoral T lymphocytes infiltration in a murine bevacizumab-treated glioblastoma model. These findings were also confirmed ex vivo using glioblastoma cells from bevacizumab-treated rats with glioblastoma. We conclude that ScBsAbAgn-2/TSPO targeting of glioblastoma cell lines can be achieved in vitro and in vivo that the efficient elimination of glioblastoma cells supports the potential of ScBsAbAgn-2/TSPO as a potent, novel immunotherapeutic agent. PMID:26898800

  20. A Comprehensive Assessment of the Effects of Transgenic Cry1Ac/Cry1Ab Rice Huahui 1 on Adult Micraspis discolor (Fabricius) (Coleoptera: Coccinellidae)

    PubMed Central

    Zhou, Xia; Guo, Yunling; Kong, Hua; Zuo, Jiao; Huang, Qixing; Jia, Ruizong; Guo, Anping; Xu, Lin

    2016-01-01

    Micraspis discolor (Fabricius) (Coleoptera: Coccinellidae) is a widely distributed coleoptera predator in southern Asia in rice ecosystem, and adult M. discolor feed on both rice pollen and soft-bodied arthropods. Bitrophic bioassay and tritrophic bioassay were conducted to evaluate the potential impact of Cry1Ac/Cry1Ab-expressing rice Huahui 1 and its non-transgenic counterpart Minghui 63 on fitness parameters of adult M. discolor. The results showed that the survival, and fecundity of this beetle’ adults were not different when they fed on Bt rice or non-Bt rice pollen or Nilaparvata lugens (Stål) reared on Bt rice or non-Bt rice. Toxicity assessment to ensure M. discolor adults were not sensitive to Cry1Ab or Cry1Ac protein independent from the pollen background, M. discolor adults were fed with an artificial diet containing Cry1Ac, Cry1Ab or both protein approximately 10 times higher concentration than in Huahui 1 rice pollen. No difference was detected for any of the life-table parameters tested between Cry protein-containing and pure diet. Artificial diet containing E-64 (N-(trans-Epoxysuccinyl)-L-leucine 4-guanidinobutylamide) was included as a positive control. In contrast, the pre-oviposition and fecundity of M. discolor were significantly adversely affected by feeding on E-64-containing diet. In both bioassays, the uptakes of Cry protein by adult M. discolor were tested by ELISA measurements. These results indicated that adults of M. discolor are not affected by Cry1Ab- or Cry1Ac-expressing rice pollen and are not sensitive to Cry protein at concentrations exceeding the levels in rice pollen in Huahui1. This suggests that M. discolor adults would not be harmed by Cry1Ac/Cry1Ab rice if Bt rice Huahui 1 were commercialized. PMID:26914608

  1. Progress in Visualizing Atomic Size Effects with DFT-Chemical Pressure Analysis: From Isolated Atoms to Trends in AB5 Intermetallics.

    PubMed

    Berns, Veronica M; Engelkemier, Joshua; Guo, Yiming; Kilduff, Brandon J; Fredrickson, Daniel C

    2014-08-12

    The notion of atomic size poses an important challenge to chemical theory: empirical evidence has long established that atoms have spatial requirements, which are summarized in tables of covalent, ionic, metallic, and van der Waals radii. Considerations based on these radii play a central role in the design and interpretation of experiments, but few methods are available to directly support arguments based on atomic size using electronic structure methods. Recently, we described an approach to elucidating atomic size effects using theoretical calculations: the DFT-Chemical Pressure analysis, which visualizes the local pressures arising in crystal structures from the interactions of atomic size and electronic effects. Using this approach, a variety of structural phenomena in intermetallic phases have already been understood in terms that provide guidance to new synthetic experiments. However, the applicability of the DFT-CP method to the broad range of the structures encountered in the solid state is limited by two issues: (1) the difficulty of interpreting the intense pressure features that appear in atomic core regions and (2) the need to divide space among pairs of interacting atoms in a meaningful way. In this article, we describe general solutions to these issues. In addressing the first issue, we explore the CP analysis of a test case in which no core pressures would be expected to arise: isolated atoms in large boxes. Our calculations reveal that intense core pressures do indeed arise in these virtually pressure-less model systems and allow us to trace the issue to the shifts in the voxel positions relative to atomic centers upon expanding and contracting the unit cell. A compensatory grid unwarping procedure is introduced to remedy this artifact. The second issue revolves around the difficulty of interpreting the pressure map in terms of interatomic interactions in a way that respects the size differences of the atoms and avoids artificial geometrical

  2. Effect of Bt cotton expressing Cry1Ac and Cry2Ab, non-Bt cotton and starvation on survival and development of Trichoplusia ni (Lepidoptera: Noctuidae).

    PubMed

    Li, Yuan-Xi; Greenberg, Shoil M; Liu, Tong-Xian

    2007-05-01

    Effects of Bollgard II cotton containing two Bacillus thuringensis var. kurstaki Berliner (Bt) toxin proteins (Cry1Ac and Cry2Ab), non-Bt cotton (DPL 491) and starvation on survival and development of cabbage looper, Trichoplusia ni (Hübner), were determined in the laboratory. Larvae of the first four larval instars died when they fed on the terminal leaves of Bt cotton plants at 50 days after planting (DAP). However, 51.3% of fifth instars that fed on 50 DAP Bt cotton leaves pupated, and 87.1% of the pupae successfully developed into adults. Of the unfed fifth instars (starved), 55.6% pupated and 88.1% of the pupae emerged. Pupae that developed from larvae fed on Bt cotton leaves and unfed were significantly smaller, being 89.7 and 73.2% of the weight of the pupae that developed from larvae fed on non-Bt cotton leaves. Leaves of 120 DAP Bt cotton were less toxic to T. ni larvae. When the first instars continuously fed on 120 DAP Bt cotton leaves, 75.9, 60.6, 56.4 and 38.4% of larvae survived to second, third, fourth and fifth instars respectively, and 20.9% pupated and 17.9% successfully became adults. However, it took the surviving first instars 37.1 days to become adults, which was 7.2 and 8.9 days longer than those fed on 50 and 120 DAP non-Bt cottons respectively. Pupae that developed from larvae that fed on 120 DAP Bt cotton leaves were only 50.9 and 52.6% of the weight of those developed from larvae that fed on 50 and 120 DAP non-Bt cotton respectively. Non-Bt cotton, both 50 and 120 DAP, did not exhibit significant effects on larval survival and development, except that the pupae in the 50 DAP non-Bt cotton treatments developed over a significantly longer time than those in the 120 DAP non-Bt cotton treatment. PMID:17421053

  3. Effect of nitrogen fertigation and sowing time on the expression of Cry2Ab and on mortality of Spodoptera litura in Bollgard II cotton.

    PubMed

    Saini, Manpreet Kaur; Dhawan, A K

    2014-03-01

    Toxin expression of Cry2Ab was studied in plant parts of Bollgard II cotton genotype MRC 7031 sown under different treatments of nitrogen application and planting dates. The expression was quantified by using Cry2Aa ELISA kit. Mean per cent mortality of one-day-old, 3rd and 5th instar larvae of Spodoptera litura was observed on different plant parts of MRC 7031 and their respective non-Bt cotton genotypes. The study deduced that mean maximum expression (19.24, 20.93 and 20.71 microg g(-1) in leaves, squares and bolls, respectively) of Cry2Ab was observed at higher nitrogen dose @ 300 kg ha(-1) (N3), while it was minimum (18.67, 20.44 and 20.14 microg g(-1) in leaves, squares and bolls, respectively) at low nitrogen dose @ 150 kg ha(-1) (N1). Studies conducted for different planting dates showed mean maximum expression (18.98, 20.72 and 20.42 microg g(-1) in leaves, squares and bolls, respectively) of Cry2Ab during late sown crop (15th May) as compared to early sown crop (15th April), the expression was 18.66, 20.32 and 20.06 microg g(-1) in leaves, squares and bolls, respectively. Quantitative expression of Cry2Ab was found to vary among different plant parts, i.e more in squares followed by bolls and leaves. Regarding mortality of different instars of S. litura, it was significantly more at higher nitrogen doses and it ranged from 83.04 to 96.27, 53.38 to 61.87 and 16.87 to 22.58% in case of S. litura one-day-old larvae, 3rd and 5th instar, respectively. While, non significant difference in mortalitywas observed during different sowing dates. PMID:24665755

  4. Ab initio phonon limited transport

    NASA Astrophysics Data System (ADS)

    Verstraete, Matthieu

    We revisit the thermoelectric (TE) transport properties of two champion materials, PbTe and SnSe, using fully first principles methods. In both cases the performance of the material is due to subtle combinations of structural effects, scattering, and phase space reduction. In PbTe anharmonic effects are completely opposite to the predicted quasiharmonic evolution of phonon frequencies and to frequently (and incorrectly) cited extrapolations of experiments. This stabilizes the material at high T, but also tends to enhance its thermal conductivity, in a non linear manner, above 600 Kelvin. This explains why PbTe is in practice limited to room temperature applications. SnSe has recently been shown to be the most efficient TE material in bulk form. This is mainly due to a strongly enhanced carrier concentration and electrical conductivity, after going through a phase transition from 600 to 800 K. We calculate the transport coefficients as well as the defect concentrations ab initio, showing excellent agreement with experiment, and elucidating the origin of the double phase transition as well as the new charge carriers. AH Romero, EKU Gross, MJ Verstraete, and O Hellman PRB 91, 214310 (2015) O. Hellman, IA Abrikosov, and SI Simak, PRB 84 180301 (2011)

  5. Interaction of vermiculite with Katamin AB

    SciTech Connect

    Veksler, V.I.; Makashev, Yu.A.; Mikhailova, V.N.; Aleksandrova, E.M.; Vinogradova, I.A.

    1986-12-10

    Vermiculite can interact with quaternary ammonium salts to form organmineral compounds in the ion-exchange adsorption of these salts from waste water. This paper investigates this interaction between vermiculite and Katamin AB, a commercial cationic surfactant consisting of an aqueous solution of alkylbenyldimethylammonium chloride homologs. It is shown that ion exchange and molecular sorption occur simultaneously during the interaction and that vermiculite is a highly effective adsorbent in process water purification.

  6. Phase transitions in hexagonal, graphene-like lattice sheets and nanotubes under the influence of external conditions

    NASA Astrophysics Data System (ADS)

    Ebert, D.; Klimenko, K. G.; Kolmakov, P. B.; Zhukovsky, V. Ch.

    2016-08-01

    In this paper we consider a class of (2+1)D schematic models with four-fermion interactions that are effectively used in studying condensed-matter systems with planar crystal structure, and especially graphene. Symmetry breaking in these models occurs due to a possible appearance of condensates. Special attention is paid to the symmetry properties of the appearing condensates in the framework of discrete chiral and C, P and T transformations. Moreover, boundary conditions corresponding to carbon nanotubes are considered and their relations with the effect of an applied external magnetic field are studied. To this end we calculated the effective potential for the nanotube model including effects of finite temperature, density and an external magnetic field. As an illustration we made numerical calculations of the chiral symmetry properties in a simpler Gross-Neveu model with only one condensate taken into account. We also investigated the phase structure of the nanotube model under the influence of the Aharonov-Bohm effect and demonstrated that there is a nontrivial relation between the magnitude of the Aharonov-Bohm phase, compactification of the spatial dimension and thermal restoration of the originally broken chiral symmetry.

  7. Effect of crop plants on fitness costs associated with resistance to Bacillus thuringiensis toxins Cry1Ac and Cry2Ab in cabbage loopers

    PubMed Central

    Wang, Ran; Tetreau, Guillaume; Wang, Ping

    2016-01-01

    Fitness costs associated with resistance to Bacillus thuringiensis (Bt) toxins critically impact the development of resistance in insect populations. In this study, the fitness costs in Trichoplusia ni strains associated with two genetically independent resistance mechanisms to Bt toxins Cry1Ac and Cry2Ab, individually and in combination, on four crop plants (cabbage, cotton, tobacco and tomato) were analyzed, in comparison with their near-isogenic susceptible strain. The net reproductive rate (R0) and intrinsic rate of increase (r) of the T. ni strains, regardless of their resistance traits, were strongly affected by the host plants. The ABCC2 gene-linked mechanism of Cry1Ac resistance was associated with relatively low fitness costs, while the Cry2Ab resistance mechanism was associated with higher fitness costs. The fitness costs in the presence of both resistance mechanisms in T. ni appeared to be non-additive. The relative fitness of Bt-resistant T. ni depended on the specific resistance mechanisms as well as host plants. In addition to difference in survivorship and fecundity, an asynchrony of adult emergence was observed among T. ni with different resistance mechanisms and on different host plants. Therefore, mechanisms of resistance and host plants available in the field are both important factors affecting development of Bt resistance in insects. PMID:26868936

  8. Modulation of innate and acquired immune responses by Escherichia coli heat-labile toxin: distinct pro- and anti-inflammatory effects of the nontoxic AB complex and the enzyme activity.

    PubMed

    Ryan, E J; McNeela, E; Pizza, M; Rappuoli, R; O'Neill, L; Mills, K H

    2000-11-15

    We have examined the roles of enzyme activity and the nontoxic AB complex of heat-labile toxin (LT) from Escherichia coli on its adjuvant and immunomodulatory properties. LTK63, an LT mutant that is completely devoid of enzyme activity, enhanced Th1 responses to coinjected Ags at low adjuvant dose. In contrast, LTR72, a partially detoxified mutant, enhanced Th2 responses and when administered intranasally to mice before infection with Bordetella pertussis suppressed Th1 responses and delayed bacterial clearance from the lungs. LTR72 or wild-type LT inhibited Ag-induced IFN-gamma production by Th1 cells, and LT enhanced IL-5 production by Th2 cells in vitro. Each of the toxins enhanced B7-1 expression on macrophages, but enhancement of B7-2 expression was dependent on enzyme activity. We also observed distinct effects of the nontoxic AB complex and enzyme activity on inflammatory cytokine production. LT and LTR72 suppressed LPS and IFN-gamma induced TNF-alpha and IL-12 production, but enhanced IL-10 secretion by macrophages in vitro and suppressed IL-12 production in vivo in a murine model of LPS-induced shock. In contrast, LTK63 augmented the production of IL-12 and TNF-alpha. Furthermore, LTK63 enhanced NF-kappaB translocation, whereas low doses of LTR72 or LT failed to activate NF-kappaB, but stimulated cAMP production. Thus, E. coli LT appears to be capable of suppressing Th1 responses and enhancing Th2 responses through the modulatory effects of enzyme activity on NF-kappaB activation and IL-12 production. In contrast, the nontoxic AB complex can stimulate acquired immune responses by activating components of the innate immune system. PMID:11067933

  9. Self-accelerating Dirac particles and prolonging the lifetime of relativistic fermions

    NASA Astrophysics Data System (ADS)

    Kaminer, Ido; Nemirovsky, Jonathan; Rechtsman, Mikael; Bekenstein, Rivka; Segev, Mordechai

    2015-03-01

    The Aharonov-Bohm effect predicts that two parts of the electron wavefunction can accumulate a phase difference even when they are confined to a region in space with zero electromagnetic field. Here we show that engineering the wavefunction of electrons, as accelerating shape-invariant solutions of the potential-free Dirac equation, fundamentally acts as a force and the electrons accumulate an Aharonov-Bohm-type phase--which is equivalent to a change in the proper time and is related to the twin-paradox gedanken experiment. This implies that fundamental relativistic effects such as length contraction and time dilation can be engineered by properly tailoring the initial conditions. As an example, we suggest the possibility of extending the lifetime of decaying particles, such as an unstable hydrogen isotope, or altering other decay processes. We find these shape-preserving Dirac wavefunctions to be part of a family of accelerating quantum particles, which includes massive/massless fermions/bosons of any spin.

  10. Relative Neurotoxicity of Ivermectin and Moxidectin in Mdr1ab (−/−) Mice and Effects on Mammalian GABA(A) Channel Activity

    PubMed Central

    Ménez, Cécile; Sutra, Jean-François; Prichard, Roger; Lespine, Anne

    2012-01-01

    The anthelmintics ivermectin (IVM) and moxidectin (MOX) display differences in toxicity in several host species. Entrance into the brain is restricted by the P-glycoprotein (P-gp) efflux transporter, while toxicity is mediated through the brain GABA(A) receptors. This study compared the toxicity of IVM and MOX in vivo and their interaction with GABA(A) receptors in vitro. Drug toxicity was assessed in Mdr1ab(−/−) mice P-gp-deficient after subcutaneous administration of increasing doses (0.11–2.0 and 0.23–12.9 µmol/kg for IVM and MOX in P-gp-deficient mice and half lethal doses (LD50) in wild-type mice). Survival was evaluated over 14-days. In Mdr1ab(−/−) mice, LD50 was 0.46 and 2.3 µmol/kg for IVM and MOX, respectively, demonstrating that MOX was less toxic than IVM. In P-gp-deficient mice, MOX had a lower brain-to-plasma concentration ratio and entered into the brain more slowly than IVM. The brain sublethal drug concentrations determined after administration of doses close to LD50 were, in Mdr1ab(−/−) and wild-type mice, respectively, 270 and 210 pmol/g for IVM and 830 and 740–1380 pmol/g for MOX, indicating that higher brain concentrations are required for MOX toxicity than IVM. In rat α1β2γ2 GABA channels expressed in Xenopus oocytes, IVM and MOX were both allosteric activators of the GABA-induced response. The Hill coefficient was 1.52±0.45 for IVM and 0.34±0.56 for MOX (p<0.001), while the maximum potentiation caused by IVM and MOX relative to GABA alone was 413.7±66.1 and 257.4±40.6%, respectively (p<0.05), showing that IVM causes a greater potentiation of GABA action on this receptor. Differences in the accumulation of IVM and MOX in the brain and in the interaction of IVM and MOX with GABA(A) receptors account for differences in neurotoxicity seen in intact and Mdr1-deficient animals. These differences in neurotoxicity of IVM and MOX are important in considering their use in humans. PMID:23133688

  11. Quantum Transport and Nano Angle-resolved Photoemission Spectroscopy on the Topological Surface States of Single Sb2Te3 Nanowires.

    PubMed

    Arango, Yulieth C; Huang, Liubing; Chen, Chaoyu; Avila, Jose; Asensio, Maria C; Grützmacher, Detlev; Lüth, Hans; Lu, Jia Grace; Schäpers, Thomas

    2016-01-01

    We report on low-temperature transport and electronic band structure of p-type Sb2Te3 nanowires, grown by chemical vapor deposition. Magnetoresistance measurements unravel quantum interference phenomena, which depend on the cross-sectional dimensions of the nanowires. The observation of periodic Aharonov-Bohm-type oscillations is attributed to transport in topologically protected surface states in the Sb2Te3 nanowires. The study of universal conductance fluctuations demonstrates coherent transport along the Aharonov-Bohm paths encircling the rectangular cross-section of the nanowires. We use nanoscale angle-resolved photoemission spectroscopy on single nanowires (nano-ARPES) to provide direct experimental evidence on the nontrivial topological character of those surface states. The compiled study of the bandstructure and the magnetotransport response unambiguosly points out the presence of topologically protected surface states in the nanowires and their substantial contribution to the quantum transport effects, as well as the hole doping and Fermi velocity among other key issues. The results are consistent with the theoretical description of quantum transport in intrinsically doped quasi-one-dimensional topological insulator nanowires. PMID:27581169

  12. Quantum Transport and Nano Angle-resolved Photoemission Spectroscopy on the Topological Surface States of Single Sb2Te3 Nanowires

    PubMed Central

    Arango, Yulieth C.; Huang, Liubing; Chen, Chaoyu; Avila, Jose; Asensio, Maria C.; Grützmacher, Detlev; Lüth, Hans; Lu, Jia Grace; Schäpers, Thomas

    2016-01-01

    We report on low-temperature transport and electronic band structure of p-type Sb2Te3 nanowires, grown by chemical vapor deposition. Magnetoresistance measurements unravel quantum interference phenomena, which depend on the cross-sectional dimensions of the nanowires. The observation of periodic Aharonov-Bohm-type oscillations is attributed to transport in topologically protected surface states in the Sb2Te3 nanowires. The study of universal conductance fluctuations demonstrates coherent transport along the Aharonov-Bohm paths encircling the rectangular cross-section of the nanowires. We use nanoscale angle-resolved photoemission spectroscopy on single nanowires (nano-ARPES) to provide direct experimental evidence on the nontrivial topological character of those surface states. The compiled study of the bandstructure and the magnetotransport response unambiguosly points out the presence of topologically protected surface states in the nanowires and their substantial contribution to the quantum transport effects, as well as the hole doping and Fermi velocity among other key issues. The results are consistent with the theoretical description of quantum transport in intrinsically doped quasi-one-dimensional topological insulator nanowires. PMID:27581169

  13. Magnetosymmetries of nonlinear transport in dissipative conductors

    NASA Astrophysics Data System (ADS)

    Bedkihal, Salil; Segal, Dvira

    2014-03-01

    We demonstrate with numerically exact simulations that nonlinear transport coefficients obey certain magnetic field symmetries. Our model includes a two terminal Aharonov-Bohm interferometer with a quantum dot located at each of its arms. One quantum dot is interacting electrostatically with a reservoir, a fermionic environment made of a quantum dot coupled to one or more leads. We study the dynamics and steady state properties of this many-body out of equilibrium setup, by using a numerically exact influence functional path integral technique (Phys. Rev.B 82, 205323 (2010)). We show that, in agreement with phenomenological treatments of dephasing and mean field approaches, even (odd) conductance terms obey odd (even) symmetry with threading magnetic flux, as long as system acquires spatial inversion symmetry. When spatial asymmetry is introduced, magnetic field symmetries are broken, but more general symmetries with respect to left-right interchange are obeyed. Finally we also numerically demonstrate that double quantum dot Aharonov-Bohm interferometer coupled electrostatically to a fermionic environment can act as a charge current rectifier when two conditions are met simultaneously (I)broken time reversal and (II) many body effects. Authors acknowledge funding from NSERC, University of Toronto Department of Chemistry, Queen Elizabeth II graduate scholarship, Gilchrist fellowship.

  14. Effects of uniaxial strains on the magnetic properties and the electronic structures of Fe/graphene system: An ab initio study

    NASA Astrophysics Data System (ADS)

    Choi, Heechae; Lee, Eung-Kwan; Cho, Sung Beom; Chung, Yong-Chae

    2012-04-01

    Using ab initio calculations, we investigated the changes of the magnetic moment and electronic structures of Fe adatoms on strained graphene sheets. By the uniaxial tensile strains in armchair and zig-zag directions on graphene sheets, the amounts of charge transfers from graphene 2pz orbital to Fe adatom 3d orbitals were linearly increased. The magnetic moments of Fe, however, show the tendency of linear decrements with the uniaxial tensile strains. The increased Fe magnetic moments by uniaxialy graphene compressions resulted from the shifting of spin-minority states of electrons while the decreased Fe magnetic moments were due to the reduction in the spin-majority states of 3dxy-orbitals of the Fe adatom.

  15. Temperature and compression effects on electron heat capacity and electron-phonon coupling in aluminum and beryllium: Insights from ab initio simulations

    SciTech Connect

    Li, Zi; Li, Chuanying; Wang, Cong; Zhang, Ping; Kang, Wei

    2015-11-15

    Ultrafast laser experiments on metals usually induce a high electron temperature and a low ion temperature and, thus, an energy relaxation process. The electron heat capacity and electron-phonon coupling factor are crucial thermal quantities to describe this process. We perform ab initio theoretical studies to determine these thermal quantities and their dependence on density and electron temperature for the metals aluminum and beryllium. The heat capacity shows an approximately linear dependence on the temperature, similar to free electron gas, and the compression only slightly affects the capacity. The electron-phonon coupling factor increases with both temperature and density, and the change observed for beryllium is more obvious than that for aluminum. The connections between thermal quantities and electronic/atomic structures are discussed in detail, and the different behaviors of aluminum and beryllium are well explained.

  16. Effect of CuO addition on electrochemical properties of AB 3-type alloy electrodes for nickel/metal hydride batteries

    NASA Astrophysics Data System (ADS)

    Li, Yuan; Han, Shumin; Zhu, Xilin; Ding, Huiling

    In order to improve overall electrochemical properties of AB 3-type hydrogen storage alloy electrodes, especially the cycling stability, CuO was added to the electrode. Electrochemical properties of the electrodes with and without additives were studied. Cyclic voltammetry and SEM results show that CuO is reduced to Cu during the charging process and the fine Cu particles deposit at surface of the alloy particles. The as-deposited Cu particles form a protective layer to increase electronic and heat conductivity of the electrodes and thus improve maximum discharge capacity, high rate dischargeability, cycling stability and dischargeability at high temperature of the electrodes. The maximum discharge capacity increases from 314 mAh g -1 (blank electrode) to 341 mAh g -1 (3.0 wt.% CuO) and the capacity retention rate at the 200th cycle increases from 71.6% to 77.2% (2.5 wt.% CuO).

  17. The Jahn-Teller effect in the 3pe' Rydberg state of H3: review of experimental and ab initio determinations.

    PubMed

    Jungen, Ch; Jungen, M; Pratt, S T

    2012-11-13

    The dissociative recombination (DR) of H(3)(+) ions with electrons, producing neutral atomic and molecular fragments, is driven primarily by the vibronic Jahn-Teller (JT) interaction between the electronic components of the pe' e(-)-H(3)(+) collision (Rydberg) channel. The JT parameters characterizing this interaction are therefore of great interest as they are required for the theoretical predictions of the DR cross section. In this contribution, we review various determinations of these quantities that have been made previously, based both on spectroscopic studies of 3pe' Rydberg-excited H(3) states, and on the analysis of the corresponding ab initio H(3) Rydberg potential surfaces near the conical intersection (D(3h) symmetry) for n=3-5. The highly correlated theoretical 3pe' potential surfaces of Mistrík et al. are used for a new determination of both the linear and quadratic JT terms. PMID:23028155

  18. Temperature and compression effects on electron heat capacity and electron-phonon coupling in aluminum and beryllium: Insights from ab initio simulations

    NASA Astrophysics Data System (ADS)

    Li, Zi; Wang, Cong; Kang, Wei; Li, Chuanying; Zhang, Ping

    2015-11-01

    Ultrafast laser experiments on metals usually induce a high electron temperature and a low ion temperature and, thus, an energy relaxation process. The electron heat capacity and electron-phonon coupling factor are crucial thermal quantities to describe this process. We perform ab initio theoretical studies to determine these thermal quantities and their dependence on density and electron temperature for the metals aluminum and beryllium. The heat capacity shows an approximately linear dependence on the temperature, similar to free electron gas, and the compression only slightly affects the capacity. The electron-phonon coupling factor increases with both temperature and density, and the change observed for beryllium is more obvious than that for aluminum. The connections between thermal quantities and electronic/atomic structures are discussed in detail, and the different behaviors of aluminum and beryllium are well explained.

  19. AB 1725: A Comprehensive Analysis.

    ERIC Educational Resources Information Center

    California Community Colleges, Sacramento. Board of Governors.

    A summary and analysis is provided of California Assembly Bill (AB) 1725, a reform bill that provides new direction and support for the state's community colleges. The analysis addresses each of the eight sections of the bill: (1) mission, highlighting reforms related to mission statements, transfer core curriculum, remedial limits, articulation…

  20. Magnetic-field effects in graphene nanorings: armchair versus zigzag edge terminations

    NASA Astrophysics Data System (ADS)

    Yannouleas, Constantine; Romanovsky, Igor; Landman, Uzi

    2013-03-01

    Dirac quasiparticles in narrow graphene nanorings exhibit characteristic differences in their behavior depending on the shape (e.g., trigonal vs. hexagonal) and the type of edge terminations (armchair vs. zigzag). The differences are manifested in the tight-binding single-particle spectra as a function of the magnetic field B and in the patterns of the Aharonov-Bohm oscillations. The symmetry of shape leads to the appearance of three-member (triangles) or six-member (hexagons) braid bands.[2] With the exception of the formation of the braid bands, the characteristic differences maintain in the energy spectra of the continuous Dirac-Weyl equation for a circular ring of finite width. These differences will be further analyzed with the help of a relativistic superlattice model. Supported by the U.S. D.O.E. (FG05-86ER-45234)

  1. Testing Distributed ABS System with Fault Injection

    NASA Astrophysics Data System (ADS)

    Trawczyński, Dawid; Sosnowski, Janusz; Gawkowski, Piotr

    The paper deals with the problem of adapting software implemented fault injection technique (SWIFI) to evaluate dependability of reactive microcontroller systems. We present an original methodology of disturbing controller operation and analyzing fault effects taking into account reactions of the controlled object and the impact of the system environment. Faults can be injected randomly (in space and time) or targeted at the most sensitive elements of the controller to check it at high stresses. This approach allows identifying rarely encountered problems, usually missed in classical approaches. The developed methodology has been used successfully to verify dependability of ABS system. Experimental results are commented in the paper.

  2. Effect of noncovalent interactions on the n-butylbenzene...Ar cluster studied by mass analyzed threshold ionization spectroscopy and ab initio computations.

    PubMed

    Tong, Xin; Cerný, Jirí; Müller-Dethlefs, Klaus

    2008-07-01

    Clusters of Ar bound to isomers of the aromatic hydrocarbon n-butylbenzene (BB) have been studied using two-color REMPI (resonance enhanced multiphoton ionization) and MATI (mass analyzed threshold ionization) spectroscopy to explore noncovalent vdW interactions between these two moieties. Blue shifts of excitation energy were observed for gauche-BB...Ar clusters, and red shifts for anti-BB...Ar clusters were observed. Adiabatic ionization energies (IEs) of the conformer BB-I...Ar and BB-V...Ar were determined as 70052 and 69845 +/- 5 cm (-1), respectively. Spectral features and vibrational modes were interpreted with the aid of UMP2/cc-pVDZ ab initio calculations. Data of complexation shifts of the alkyl-benzenes and their argon clusters were collected and discussed. Using the CCSD(T) method at complete basis set (CBS) level, interaction energies for the neutral ground states of BB-I...Ar and BB-V...Ar were obtained as 650 and 558 cm (-1), respectively. Combining the CBS calculation results and the REMPI and MATI spectra allowed further the determination of the interaction energies and the energetics of BB...Ar in the excited neutral S 1 and the D 0 cationic ground states. PMID:18533640

  3. Ab initio study on the effect of structural relaxation on the electronic and optical properties of P-doped Si nanocrystals

    SciTech Connect

    Pi, Xiaodong; Ni, Zhenyi; Yang, Deren E-mail: christophe.delerue@isen.fr; Delerue, Christophe E-mail: christophe.delerue@isen.fr

    2014-11-21

    In contrast to the conventional doping of bulk silicon (Si), the doping of Si nanocrystals (NCs) that are often smaller than 5 nm in diameter may lead to serious structural changes. Since the electronic and optical properties of Si NCs are intimately associated with their structures, it is critical to understand how doping impacts the structures of Si NCs. By means of ab initio calculation we now compare 1.4 nm phosphorus (P)-doped Si NCs without structural relaxation and those with structural relaxation. Structural changes induced by structural relaxation are manifested by the stretching and compressing of bonds and apparent variations in bond angles. With the increase of the concentration of P structural changes induced by structural relaxation become more serious. It is found that structural relaxation makes differences in the energy-level schemes of P-doped Si NCs. Structural relaxation also causes the binding energy of an electron in a P-doped Si NC to more significantly increase as the concentration of P increases. With the increase of the concentration of P structural relaxation leads to more pronounced changes in the optical absorption of P-doped Si NCs.

  4. Insights in Quantum Dynamical Effects in the Infrared Spectroscopy of Liquid Water from a Semiclassical Study with an ab Initio-Based Flexible and Polarizable Force Field

    SciTech Connect

    Liu, Jianbo; Miller, William H.; Fanourgakis, G. S.; Xantheas, Sotiris S.; Imoto, Sho; Saito, Shinji

    2011-12-28

    The dynamical properties of liquid water play an important role in many processes in Nature. In this paper we focus on the infrared (IR) absorption spectrum of liquid water based on the linearized semiclassical initial value representation (LSC-IVR) with the local Gaussian approximation (LGA) [Liu and Miller, J. Chem. Phys. 131, 074113 (2009)] and an ab initio based, flexible, polarizable Thole-type model (TTM3-F) [Fanourgakis and Xantheas, J. Chem. Phys. 128, 074506 (2008)]. Although the LSC-IVR (LGA) gives the exact result for the isolated 3-dimensional shifted harmonic stretching model, it yields a blue-shifted peak position for the more realistic anharmonic stretching potential. By using the short time information of the LSCIVR correlation function, however, it is shown how one can obtain more accurate results for the position of the stretching peak. Due to the physical decay in the condensed phase system, the LSC-IVR (LGA) is a good and practical approximate quantum approach for the IR spectrum of liquid water. The present results offer valuable insight into future attempts to improve the accuracy of the TTM3-F potential in reproducing the IR spectrum of liquid water.

  5. Ab initio molecular dynamics simulation of the effects of stacking faults on the radiation response of 3C-SiC

    PubMed Central

    Jiang, M.; Peng, S. M.; Zhang, H. B.; Xu, C. H.; Xiao, H. Y.; Zhao, F. A.; Liu, Z. J.; Zu, X. T.

    2016-01-01

    In this study, an ab initio molecular dynamics method is employed to investigate how the existence of stacking faults (SFs) influences the response of SiC to low energy irradiation. It reveals that the C and Si atoms around the SFs are generally more difficult to be displaced than those in unfaulted SiC, and the corresponding threshold displacement energies for them are generally larger, indicative of enhanced radiation tolerance caused by the introduction of SFs, which agrees well with the recent experiment. As compared with the unfaulted state, more localized point defects are generated in faulted SiC. Also, the efficiency of damage production for Si recoils is generally higher than that of C recoils. The calculated potential energy increases for defect generation in SiC with intrinsic and extrinsic SFs are found to be higher than those in unfaulted SiC, due to the stronger screen-Coulomb interaction between the PKA and its neighbors. The presented results provide a fundamental insight into the underlying mechanism of displacement events in faulted SiC and will help to advance the understanding of the radiation response of SiC with and without SFs. PMID:26880027

  6. Mutants of Escherichia coli Heat-Labile Toxin Act as Effective Mucosal Adjuvants for Nasal Delivery of an Acellular Pertussis Vaccine: Differential Effects of the Nontoxic AB Complex and Enzyme Activity on Th1 and Th2 Cells

    PubMed Central

    Ryan, Elizabeth J.; McNeela, Edel; Murphy, Geraldine A.; Stewart, Helen; O'hagan, Derek; Pizza, Mariagrazia; Rappuoli, Rino; Mills, Kingston H. G.

    1999-01-01

    Mucosal delivery of vaccines is dependent on the identification of safe and effective adjuvants that can enhance the immunogenicity of protein antigens administered by nasal or oral routes. In this study we demonstrate that two mutants of Escherichia coli heat-labile toxin (LT), LTK63, which lacks ADP-ribosylating activity, and LTR72, which has partial enzyme activity, act as potent mucosal adjuvants for the nasal delivery of an acellular pertussis (Pa) vaccine. Both LTK63 and LTR72 enhanced antigen-specific serum immunoglobulin G (IgG), secretory IgA, and local and systemic T-cell responses. Furthermore, using the murine respiratory challenge model for infection with Bordetella pertussis, we demonstrated that a nasally delivered diphtheria, tetanus, and acellular pertussis (DTPa) combination vaccine formulated with LTK63 as an adjuvant conferred a high level of protection, equivalent to that generated with a parenterally delivered DTPa vaccine formulated with alum. This study also provides significant new information on the roles of the binding and enzyme components of LT in the modulation of Th1 and Th2 responses. LTK63, which lacks enzyme activity, promoted T-cell responses with a mixed Th1–Th2 profile, but LTR72, which retains partial enzyme activity, and the wild-type toxin, especially at low dose, induced a more polarized Th2-type response and very high IgA and IgG antibody titers. Our findings suggest that the nontoxic AB complex has broad adjuvant activity for T-cell responses and that the ADP-ribosyltransferase activity of the A subunit also appears to modulate cytokine production, but its effect on T-cell subtypes, as well as enhancing, may be selectively suppressive. PMID:10569737

  7. Mutants of Escherichia coli heat-labile toxin act as effective mucosal adjuvants for nasal delivery of an acellular pertussis vaccine: differential effects of the nontoxic AB complex and enzyme activity on Th1 and Th2 cells.

    PubMed

    Ryan, E J; McNeela, E; Murphy, G A; Stewart, H; O'hagan, D; Pizza, M; Rappuoli, R; Mills, K H

    1999-12-01

    Mucosal delivery of vaccines is dependent on the identification of safe and effective adjuvants that can enhance the immunogenicity of protein antigens administered by nasal or oral routes. In this study we demonstrate that two mutants of Escherichia coli heat-labile toxin (LT), LTK63, which lacks ADP-ribosylating activity, and LTR72, which has partial enzyme activity, act as potent mucosal adjuvants for the nasal delivery of an acellular pertussis (Pa) vaccine. Both LTK63 and LTR72 enhanced antigen-specific serum immunoglobulin G (IgG), secretory IgA, and local and systemic T-cell responses. Furthermore, using the murine respiratory challenge model for infection with Bordetella pertussis, we demonstrated that a nasally delivered diphtheria, tetanus, and acellular pertussis (DTPa) combination vaccine formulated with LTK63 as an adjuvant conferred a high level of protection, equivalent to that generated with a parenterally delivered DTPa vaccine formulated with alum. This study also provides significant new information on the roles of the binding and enzyme components of LT in the modulation of Th1 and Th2 responses. LTK63, which lacks enzyme activity, promoted T-cell responses with a mixed Th1-Th2 profile, but LTR72, which retains partial enzyme activity, and the wild-type toxin, especially at low dose, induced a more polarized Th2-type response and very high IgA and IgG antibody titers. Our findings suggest that the nontoxic AB complex has broad adjuvant activity for T-cell responses and that the ADP-ribosyltransferase activity of the A subunit also appears to modulate cytokine production, but its effect on T-cell subtypes, as well as enhancing, may be selectively suppressive. PMID:10569737

  8. Electron-phonon interaction effect on persistent current in a one-dimensional quantum ring by using a simple model

    NASA Astrophysics Data System (ADS)

    Omidi, Mahboubeh; Faizabadi, Edris

    2015-09-01

    We use a simple model to study the electron-phonon interaction influences on persistent current in a one-dimensional quantum ring enclosed by a magnetic flux. With increasing the temperature, persistent current amplitude is reduced, especially in a quantum ring with two ions per primitive cell (diatomic ring) because of the participation of optical phonons. Furthermore, the periodicity of the Aharonov-Bohm oscillations changes to Φ0 / 2 (Φ0 is magnetic flux quantum). In a diatomic ring, by increasing the difference between left and right nearest-neighbor hopping integrals at zero temperature, persistent current variations show a transition from metallic to insulator against distinctive behavior at nonzero temperature.

  9. Controlling the magnetic susceptibility in an artificial elliptical quantum ring by magnetic flux and external Rashba effect

    SciTech Connect

    Omidi, Mahboubeh Faizabadi, Edris

    2015-03-21

    Magnetic susceptibility is investigated in a man-made elliptical quantum ring in the presence of Rashba spin-orbit interactions and the magnetic flux. It is shown that magnetic susceptibility as a function of magnetic flux changes between negative and positive signs periodically. The periodicity of the Aharonov-Bohm oscillations depends on the geometry of the region where magnetic field is applied, the eccentricity, and number of sites in each chain ring (the elliptical ring is composed of chain rings). The magnetic susceptibility sign can be reversed by tuning the Rashba spin-orbit strength as well. Both the magnetic susceptibility strength and sign can be controlled via external spin-orbit interactions, which can be exploited in spintronics and nanoelectronics.

  10. Adsorption of insecticidal Cry1Ab protein to humic substances. 1. Experimental approach and mechanistic aspects.

    PubMed

    Sander, Michael; Tomaszewski, Jeanne E; Madliger, Michael; Schwarzenbach, René P

    2012-09-18

    Adsorption is a key process affecting the fate of insecticidal Cry proteins (Bt toxins), produced by genetically modified Bt crops, in soils. However, the mechanisms of adsorption to soil organic matter (SOM) remain poorly understood. This work assesses the forces driving the adsorption of Cry1Ab to Leonardite humic acid (LHA), used as a model for SOM. We studied the effects of solution pH and ionic strength (I) on adsorption using a quartz crystal microbalance with dissipation monitoring and optical waveguide lightmode spectroscopy. Initial Cry1Ab adsorption rates were close to diffusion-limited and resulted in extensive adsorption, even at pH >6, at which LHA and Cry1Ab carry negative net charges. Adsorption increased with decreasing I at pH >6, indicating Cry1Ab-LHA patch-controlled electrostatic attraction via positively charged domains of Cry1Ab. Upon rinsing, only a fraction of Cry1Ab desorbed, suggesting a range of interaction energies of Cry1Ab with LHA. Different interaction energies likely resulted from nonuniformity in the LHA surface polarity, with higher Cry1Ab affinities to more apolar LHA regions due to the hydrophobic effect. Contributions from the hydrophobic effect were substantiated by comparison of the adsorption of Cry1Ab and the reference proteins albumin and lysozyme to LHA and to apolar and polar model surfaces. PMID:22862304

  11. An ab initio and experimental study of vibrational effects in low energy O++C2H2 charge-transfer collisions

    NASA Astrophysics Data System (ADS)

    Fukuzawa, Kaori; Matsushita, Toshio; Morokuma, Keiji; Levandier, Dale J.; Chiu, Yu-hui; Dressler, Rainer A.; Murad, Edmond; Midey, Anthony; Williams, Skip; Viggiano, Albert A.

    2001-08-01

    Theoretical and experimental studies are performed to elucidate the low energy charge-transfer dynamics of the reaction, O+(4S)+C2H2(X 1Σg+)→O+C2H2+. In particular, the role of the low-frequency acetylene bending modes (612 and 730 cm-1) in promoting charge transfer was examined. High-temperature guided-ion beam measurements are carried out over the energy range from near-thermal to 3 eV at 310 and 610 K. The charge-transfer cross sections are found to decrease up to 0.5 eV, to have a constant value at intermediate energies between 0.5 and 1.5 eV, and then to dramatically increase above a threshold of a spin-allowed process determined to be at 1.7 eV. A bending vibrational enhancement of ˜8 is observed at intermediate energies. Thermal energy rate co-efficients are measured in a variable temperature-selected ion flow drift tube apparatus from 193 to 500 K. At each temperature, a negative energy dependence is observed. In order to elucidate the reaction mechanism in detail, high level ab initio calculations using Complete Active Space Self-Consistent Field and Multi-Reference Single- and Double-excitation Configuration Interaction methods have been performed. The results indicate that the charge transfer reaction occurs at an early stage via nonadiabatic transition between quartet and doublet states. There is a weak van der Waals minimum at the entrance channel between O+(4S) and C2H2 with the relative energy of -1.51 kcal/mol. The minimum of the quartet/doublet crossing seam (Q/D MSX), where the spin-forbidden nonadiabatic transition is most likely to take place, lies very near this minimum at RCO=4.06 Å, RCC=1.20 Å, and ∠CCH=166.6° with a relative energy of -1.48 kcal/mol. After the nonadiabatic transition, the system propagates on the doublet surface to reach the exothermic O(1D)+C2H2+(X˜2Πu) products. No energy barrier exists on the reaction pathway, strongly suggesting that the reaction should occur at low energy with a negative energy dependence

  12. Longitudinal wheel slip during ABS braking

    NASA Astrophysics Data System (ADS)

    Hartikainen, Lassi; Petry, Frank; Westermann, Stephan

    2015-02-01

    Anti-lock braking system (ABS) braking tests with two subcompact passenger cars were performed on dry and wet asphalt, as well as on snow and ice surfaces. The operating conditions of the tyres in terms of wheel slip were evaluated using histograms of the wheel slip data. The results showed different average slip levels for different road surfaces. It was also found that changes in the tyre tread stiffness affected the slip operating range through a modification of the slip value at which the maximum longitudinal force is achieved. Variation of the tyre footprint length through modifications in the inflation pressure affected the slip operating range as well. Differences in the slip distribution between vehicles with different brake controllers were also observed. The changes in slip operating range in turn modified the relative local sliding speeds between the tyre and the road. The results highlight the importance of the ABS controller's ability to adapt to changing slip-force characteristics of tyres and provide estimates of the magnitude of the effects of different tyre and road operating conditions.

  13. Interferometer-Based Studies of Quantum Hall Phenomena

    NASA Astrophysics Data System (ADS)

    McClure, Douglas Templeton, III

    The fractional quantum Hall (FQH) effect harbors a wealth of unique phenomena, many of which remain mysterious. Of particular interest is the predicted existence of quasi-particles with unusual topological properties, especially in light of recent proposals to observe these properties using electronic interferometers. An introduction to quantum Hall physics and electronic interferometry is given in Chapter 1 of this thesis. The remaining chapters, summarized below, describe a set of experiments in which FQH systems are studied using electronic Fabry-Perot interferometry and related techniques. Since prior studies of electronic Fabry-Perot interferometers revealed unexpected behavior even in the integer quantum Hall (IQH) regime, we began our measurements there. Our initial experiment, presented in Chapter 2, disentangles signatures of Coulomb interaction effects from those of Aharonov-Bohm (AB) interference and provides the first measurement of pure AB interference in these devices. In our next experiment, presented in Chapter 3, we measure AB interference oscillations as a function of an applied dc bias, use their period to study the velocity of the interfering electrons, and study how the oscillations decay as a function of bias and magnetic field. Moving to the FQH regime, applying a similar-sized bias to a quantum point contact leads to long-lasting changes in the strengths and positions of FQH plateaus. The involvement of lattice nuclear spins in this effect, suggested by the long persistence times, is confirmed using NMR-type measurements. Although the exact physical process responsible for the effect remains unclear, its filling-factor dependence provides a striking illustration of composite fermion physics. These measurements are described in Chapter 4. In certain devices, interference oscillations associated with several FQH states are observed. Interpretation of their magnetic-field and gate-voltage periods provides a measurement of quasi-particle charge

  14. A-B Distinction in a Sample of Prominent Psychotherapists

    ERIC Educational Resources Information Center

    Geller, Jesse D.; Berzins, Juris I.

    1976-01-01

    A sample of prominent psychotherapists were asked to fill out the A-B therapist "type" scale and comment on their possible differential effectiveness in treating schizoid/schizophrenic versus neurotic patients. The data suggest that B therapists desire and seek more complex and exciting sensory-cognitive inputs during therapy hours than A…

  15. Enhancing Faculty Development: The Impact of AB1725 on California's Community Colleges.

    ERIC Educational Resources Information Center

    Heeren, John W.; Mason, Marylee

    California Assembly Bill (AB) 1725 was passed to improve the operation of the state's community colleges with respect to finance, governance, affirmative action, employment policies, instructional technique, and accountability, providing a $5 million fund for staff development. To assess the effects of AB 1725 on the quantity and quality of…

  16. AB INITIO AND CALPHAD THERMODYNAMICS OF MATERIALS

    SciTech Connect

    Turchi, P A

    2004-04-14

    Ab initio electronic structure methods can supplement CALPHAD in two major ways for subsequent applications to stability in complex alloys. The first one is rather immediate and concerns the direct input of ab initio energetics in CALPHAD databases. The other way, more involved, is the assessment of ab initio thermodynamics {acute a} la CALPHAD. It will be shown how these results can be used within CALPHAD to predict the equilibrium properties of multi-component alloys.

  17. Ab initio molar volumes and Gaussian radii.

    PubMed

    Parsons, Drew F; Ninham, Barry W

    2009-02-12

    Ab initio molar volumes are calculated and used to derive radii for ions and neutral molecules using a spatially diffuse model of the electron distribution with Gaussian spread. The Gaussian radii obtained can be used for computation of nonelectrostatic ion-ion dispersion forces that underlie Hofmeister specific ion effects. Equivalent hard-sphere radii are also derived, and these are in reasonable agreement with crystalline ionic radii. The Born electrostatic self-energy is derived for a Gaussian model of the electronic charge distribution. It is shown that the ionic volumes used in electrostatic calculations of strongly hydrated cosmotropic ions ought best to include the first hydration shell. Ionic volumes for weakly hydrated chaotropic metal cations should exclude electron overlap (in electrostatic calculations). Spherical radii are calculated as well as nonisotropic ellipsoidal radii for nonspherical ions, via their nonisotropic static polarizability tensors. PMID:19140766

  18. Ab Initio Calculation of the Hoyle State

    SciTech Connect

    Epelbaum, Evgeny; Krebs, Hermann; Lee, Dean; Meissner, Ulf-G.

    2011-05-13

    The Hoyle state plays a crucial role in the helium burning of stars heavier than our Sun and in the production of carbon and other elements necessary for life. This excited state of the carbon-12 nucleus was postulated by Hoyle as a necessary ingredient for the fusion of three alpha particles to produce carbon at stellar temperatures. Although the Hoyle state was seen experimentally more than a half century ago nuclear theorists have not yet uncovered the nature of this state from first principles. In this Letter we report the first ab initio calculation of the low-lying states of carbon-12 using supercomputer lattice simulations and a theoretical framework known as effective field theory. In addition to the ground state and excited spin-2 state, we find a resonance at -85(3) MeV with all of the properties of the Hoyle state and in agreement with the experimentally observed energy.

  19. Ab initio alpha-alpha scattering

    NASA Astrophysics Data System (ADS)

    Elhatisari, Serdar; Lee, Dean; Rupak, Gautam; Epelbaum, Evgeny; Krebs, Hermann; Lähde, Timo A.; Luu, Thomas; Meißner, Ulf-G.

    2015-12-01

    Processes such as the scattering of alpha particles (4He), the triple-alpha reaction, and alpha capture play a major role in stellar nucleosynthesis. In particular, alpha capture on carbon determines the ratio of carbon to oxygen during helium burning, and affects subsequent carbon, neon, oxygen, and silicon burning stages. It also substantially affects models of thermonuclear type Ia supernovae, owing to carbon detonation in accreting carbon-oxygen white-dwarf stars. In these reactions, the accurate calculation of the elastic scattering of alpha particles and alpha-like nuclei—nuclei with even and equal numbers of protons and neutrons—is important for understanding background and resonant scattering contributions. First-principles calculations of processes involving alpha particles and alpha-like nuclei have so far been impractical, owing to the exponential growth of the number of computational operations with the number of particles. Here we describe an ab initio calculation of alpha-alpha scattering that uses lattice Monte Carlo simulations. We use lattice effective field theory to describe the low-energy interactions of protons and neutrons, and apply a technique called the ‘adiabatic projection method’ to reduce the eight-body system to a two-cluster system. We take advantage of the computational efficiency and the more favourable scaling with system size of auxiliary-field Monte Carlo simulations to compute an ab initio effective Hamiltonian for the two clusters. We find promising agreement between lattice results and experimental phase shifts for s-wave and d-wave scattering. The approximately quadratic scaling of computational operations with particle number suggests that it should be possible to compute alpha scattering and capture on carbon and oxygen in the near future. The methods described here can be applied to ultracold atomic few-body systems as well as to hadronic systems using lattice quantum chromodynamics to describe the interactions of

  20. Ab initio alpha-alpha scattering.

    PubMed

    Elhatisari, Serdar; Lee, Dean; Rupak, Gautam; Epelbaum, Evgeny; Krebs, Hermann; Lähde, Timo A; Luu, Thomas; Meißner, Ulf-G

    2015-12-01

    Processes such as the scattering of alpha particles ((4)He), the triple-alpha reaction, and alpha capture play a major role in stellar nucleosynthesis. In particular, alpha capture on carbon determines the ratio of carbon to oxygen during helium burning, and affects subsequent carbon, neon, oxygen, and silicon burning stages. It also substantially affects models of thermonuclear type Ia supernovae, owing to carbon detonation in accreting carbon-oxygen white-dwarf stars. In these reactions, the accurate calculation of the elastic scattering of alpha particles and alpha-like nuclei--nuclei with even and equal numbers of protons and neutrons--is important for understanding background and resonant scattering contributions. First-principles calculations of processes involving alpha particles and alpha-like nuclei have so far been impractical, owing to the exponential growth of the number of computational operations with the number of particles. Here we describe an ab initio calculation of alpha-alpha scattering that uses lattice Monte Carlo simulations. We use lattice effective field theory to describe the low-energy interactions of protons and neutrons, and apply a technique called the 'adiabatic projection method' to reduce the eight-body system to a two-cluster system. We take advantage of the computational efficiency and the more favourable scaling with system size of auxiliary-field Monte Carlo simulations to compute an ab initio effective Hamiltonian for the two clusters. We find promising agreement between lattice results and experimental phase shifts for s-wave and d-wave scattering. The approximately quadratic scaling of computational operations with particle number suggests that it should be possible to compute alpha scattering and capture on carbon and oxygen in the near future. The methods described here can be applied to ultracold atomic few-body systems as well as to hadronic systems using lattice quantum chromodynamics to describe the interactions of

  1. Ablation dynamics in laser sclerotomy ab externo

    NASA Astrophysics Data System (ADS)

    Brinkmann, Ralf; Droege, Gerit; Mohrenstecher, Dirk; Scheu, M.; Birngruber, Reginald

    1996-01-01

    Laser sclerostomy ab externo with flashlamp excited mid-IR laser systems emitting in the 2-3 micrometer spectral range is in phase II clinical trials. Although acutely high success rates were achieved, the restenosis rate after several months is about 40%. Laser pulses of several hundreds of microseconds, known to induce thermo-mechanical explosive evaporation were used for this procedure. We investigated the ablation dynamics in tissue and the cavitation bubble dynamics in water by means of an Er:YAG laser system to estimate the extent of mechanical damage zones in the sclera and in the anterior chamber, which may contribute to the clinical failure. We found substantial mechanical tissue deformation during the ablation process caused by the cavitation effects. Stress waves up to several bar generated by explosive evaporization were measured. The fast mechanical stretching and collapsing of the scleral tissue induced by cavitation resulted in tissue dissection as could be proved by flash photography and histology. The observed high restenosis might be a result of a subsequent enhanced wound healing process. Early fistula occlusions due to iris adherences, observed in about 20% of the clinical cases may be attributed to intraocular trauma induced by vapor bubble expansion through the anterior chamber after scleral perforation. An automatic feedback system minimizing adverse effects by steering and terminating the laser process during scleral fistulization is demonstrated. Moreover, a new approach in laser sclerostomy ab externo is presented using a cw-IR laser diode system emitting at the 1.94 micrometer mid-IR water absorption peak. This system was used in vitro and showed smaller damage zones compared to the pulsed laser radiation.

  2. Ultrasound Biomicroscopy Comparison of Ab Interno and Ab Externo Intraocular Lens Scleral Fixation.

    PubMed

    Horiguchi, Lie; Garcia, Patricia Novita; Malavazzi, Gustavo Ricci; Allemann, Norma; Gomes, Rachel L R

    2016-01-01

    Purpose. To compare ab interno and ab externo scleral fixation of posterior chamber intraocular lenses (PCIOL) using ultrasound biomicroscopy (UBM). Methods. Randomized patients underwent ab externo or ab interno scleral fixation of a PCIOL. Ultrasound biomicroscopy was performed 3 to 6 months postoperatively, to determine PCIOL centration, IOL distance to the iris at 12, 3, 6, and 9 hours, and haptics placement in relation to the ciliary sulcus. Results. Fifteen patients were enrolled in the study. The ab externo technique was used in 7 eyes (46.6%) and the ab interno in 8 eyes (53.3%). In the ab externo technique, 14 haptics were located: 4 (28.57%) in the ciliary sulcus; 2 (14.28%) anterior to the sulcus; and 8 (57.14%) posterior to the sulcus, 6 in the ciliary body and 2 posterior to the ciliary body. In the ab interno group, 4 haptics (25.0%) were in the ciliary sulcus, 2 (12.50%) anterior to the sulcus, and 10 (75.0%) posterior to the sulcus, 4 in the ciliary body and 6 posterior to the ciliary body. Conclusions. Ab externo and ab interno scleral fixation techniques presented similar results in haptic placement. Ab externo technique presented higher vertical tilt when compared to the ab interno. PMID:27293878

  3. Ultrasound Biomicroscopy Comparison of Ab Interno and Ab Externo Intraocular Lens Scleral Fixation

    PubMed Central

    Horiguchi, Lie; Garcia, Patricia Novita; Malavazzi, Gustavo Ricci; Allemann, Norma

    2016-01-01

    Purpose. To compare ab interno and ab externo scleral fixation of posterior chamber intraocular lenses (PCIOL) using ultrasound biomicroscopy (UBM). Methods. Randomized patients underwent ab externo or ab interno scleral fixation of a PCIOL. Ultrasound biomicroscopy was performed 3 to 6 months postoperatively, to determine PCIOL centration, IOL distance to the iris at 12, 3, 6, and 9 hours, and haptics placement in relation to the ciliary sulcus. Results. Fifteen patients were enrolled in the study. The ab externo technique was used in 7 eyes (46.6%) and the ab interno in 8 eyes (53.3%). In the ab externo technique, 14 haptics were located: 4 (28.57%) in the ciliary sulcus; 2 (14.28%) anterior to the sulcus; and 8 (57.14%) posterior to the sulcus, 6 in the ciliary body and 2 posterior to the ciliary body. In the ab interno group, 4 haptics (25.0%) were in the ciliary sulcus, 2 (12.50%) anterior to the sulcus, and 10 (75.0%) posterior to the sulcus, 4 in the ciliary body and 6 posterior to the ciliary body. Conclusions. Ab externo and ab interno scleral fixation techniques presented similar results in haptic placement. Ab externo technique presented higher vertical tilt when compared to the ab interno. PMID:27293878

  4. Size effects on the structural, electronic, and optical properties of (5,0) finite-length carbon nanotube: An ab-initio electronic structure study

    NASA Astrophysics Data System (ADS)

    Tarighi Ahmadpour, Mahdi; Hashemifar, S. Javad; Rostamnejadi, Ali

    2016-07-01

    We use density functional computations to study the zero temperature structural, electronic, magnetic, and optical properties of (5,0) finite carbon nanotubes (FCNT), with length in the range of 4-44 Å. It is found that the structural and electronic properties of (5,0) FCNTs, in the ground state, converge at a length of about 30 Å, while the excited state properties exhibit long-range edge effects. We discuss that curvature effects enhance energy gap of FCNTs, in contrast to the known trend in the periodic limit. It is seen that compensation of curvature effects in two special small sizes may give rise to spontaneous magnetization. The obtained cohesive energies provide some insights into the effects of environment on the growth of FCNTs. The second-order difference of the total energies reveals an important magic size of about 15 Å. The optical and dynamical magnetic responses of the FCNTs to polarized electromagnetic pulses are studied by time dependent density functional theory. The results show that the static and dynamic magnetic properties mainly come from the edge carbon atoms. The optical absorption properties are described in terms of local field effects and characterized by Casida linear response method.

  5. Pharmacology of Indole and Indazole Synthetic Cannabinoid Designer Drugs AB-FUBINACA, ADB-FUBINACA, AB-PINACA, ADB-PINACA, 5F-AB-PINACA, 5F-ADB-PINACA, ADBICA, and 5F-ADBICA.

    PubMed

    Banister, Samuel D; Moir, Michael; Stuart, Jordyn; Kevin, Richard C; Wood, Katie E; Longworth, Mitchell; Wilkinson, Shane M; Beinat, Corinne; Buchanan, Alexandra S; Glass, Michelle; Connor, Mark; McGregor, Iain S; Kassiou, Michael

    2015-09-16

    Synthetic cannabinoid (SC) designer drugs based on indole and indazole scaffolds and featuring l-valinamide or l-tert-leucinamide side chains are encountered with increasing frequency by forensic researchers and law enforcement agencies and are associated with serious adverse health effects. However, many of these novel SCs are unprecedented in the scientific literature at the time of their discovery, and little is known of their pharmacology. Here, we report the synthesis and pharmacological characterization of AB-FUBINACA, ADB-FUBINACA, AB-PINACA, ADB-PINACA, 5F-AB-PINACA, 5F-ADB-PINACA, ADBICA, 5F-ADBICA, and several analogues. All synthesized SCs acted as high potency agonists of CB1 (EC50 = 0.24-21 nM) and CB2 (EC50 = 0.88-15 nM) receptors in a fluorometric assay of membrane potential, with 5F-ADB-PINACA showing the greatest potency at CB1 receptors. The cannabimimetic activities of AB-FUBINACA and AB-PINACA in vivo were evaluated in rats using biotelemetry. AB-FUBINACA and AB-PINACA dose-dependently induced hypothermia and bradycardia at doses of 0.3-3 mg/kg, and hypothermia was reversed by pretreatment with a CB1 (but not CB2) antagonist, indicating that these SCs are cannabimimetic in vivo, consistent with anecdotal reports of psychoactivity in humans. PMID:26134475

  6. Inductive and steric effects on the gas-phase structure of tert-butyl acetate. Electron diffraction and ab initio MO investigations

    SciTech Connect

    Takeuchi, Hiroshi; Enmi, Jun-ichiro; Onozaki, Manabu; Egawa, Toru; Konaka, Shigehiro

    1994-09-01

    Gas electron diffusion and HF/4-21 G calculations on geometric parameters and harmonic force constants are used to study the molecular structure of tert-butyl acetate. This determined that C{sub 1} = O{sub 2} is (cis) to O{sub 4}-C{sub 5} and the tert-butyl group is staggered to the C{sub 1}-O{sub 4} bond. The structural parameters are also determined. C{sub 1}-O{sub 4} bond length shortening is rationalized in terms of the resonance effect and the electron-releasing inductive effect of substituents. 29 refs., 4 figs., 4 tabs.

  7. AB099. The anti-inflammatory and anti-microbial effects of the novel herbal formulation (WSY-1075) on chronic bacterial prostatitis rat model

    PubMed Central

    Bae, Woong Jin; Bashraheel, Fahad; Choi, Sae Woong; Kim, Su Jin; Kim, Sae Woong; Yoon, Byung Il

    2016-01-01

    Objective The aim of this study was to investigate the anti-inflammatory and anti-microbial effects of a new herbal formula (WSY-1075) in a chronic bacterial prostatitis rat model. Methods Thirty two male Wistar rats were used in the study. Experimental chronic bacterial prostatitis was induced by instillation of bacterial suspension (Escherichia coli 108 per mL) into the prostatic urethra. Animals were followed for 4 weeks. After the induction of prostatitis, the rats were randomly divided into one of four treatment groups: control (n=8), ciprofloxacin (n=8), WSY-1075 (400 mg/kg) (n=8), and WSY-1075 (400 mg/kg) + ciprofloxacin (n=8). After 4 weeks of treatment, the prostatic pro-inflammatory cytokine [tumor necrosis factor-α, interleukin (IL)-6, and IL-8] levels, anti-oxidant effects (superoxide dismutase) and histological findings were noted. Results The use of ciprofloxacin, WSY-1075, and WSY-1075 with ciprofloxacin showed statistically significant decreases in bacterial growth and improvements in the reduction of prostatic inflammation compared with the control group (P<0.05). The WSY-1075 with ciprofloxacin group showed a statistically significant decrease in bacterial growth and improvement in prostatic inflammation compared with the ciprofloxacin group (P<0.05). Conclusions These results suggest that WSY-1075 may have anti-inflammatory and antimicrobial effects, as well as a synergistic effect with ciprofloxacin. Therefore, we suggest that the combination of WSY-1075 and ciprofloxacin may be effective in treating chronic bacterial prostatitis to obtain a higher rate of treatment success.

  8. Ab initio study of radiation effects on the Li4Ti5O12 electrode used in lithium-ion batteries

    NASA Astrophysics Data System (ADS)

    Samin, Adib; Kurth, Michael; Cao, Lei

    2015-04-01

    Lithium-ion batteries are currently in wide use owing to their high energy density and enhanced capabilities. Li4Ti5O12 is a promising anode material for lithium-ion batteries because of its advantageous properties. Lithium-ion batteries could be exposed to radiation occurring in various conditions such as during outer space exploration and nuclear accidents. In this study, we apply density functional theory to explore the effect of radiation damage on this electrode and, ultimately, on the performance of the battery. It was found that radiation could affect the structural stability of the material. Furthermore, the electrode was shown to undergo a transition from insulator to metal, following the defects due to radiation. In addition, the effect of radiation on the intercalation potential was found to be highly dependent on the nature of the defect induced.

  9. Ab initio study of radiation effects on the Li{sub 4}Ti{sub 5}O{sub 12} electrode used in lithium-ion batteries

    SciTech Connect

    Samin, Adib E-mail: cao.152@osu.edu; Kurth, Michael; Cao, Lei E-mail: cao.152@osu.edu

    2015-04-15

    Lithium-ion batteries are currently in wide use owing to their high energy density and enhanced capabilities. Li{sub 4}Ti{sub 5}O{sub 12} is a promising anode material for lithium-ion batteries because of its advantageous properties. Lithium-ion batteries could be exposed to radiation occurring in various conditions such as during outer space exploration and nuclear accidents. In this study, we apply density functional theory to explore the effect of radiation damage on this electrode and, ultimately, on the performance of the battery. It was found that radiation could affect the structural stability of the material. Furthermore, the electrode was shown to undergo a transition from insulator to metal, following the defects due to radiation. In addition, the effect of radiation on the intercalation potential was found to be highly dependent on the nature of the defect induced.

  10. The effect of nitrogen doping on magnetic and electronic properties of Fe0.98TM0.02S2 pyrite (TM=V or Cr): Ab-initio calculations

    NASA Astrophysics Data System (ADS)

    Ziat, Younes; Zarhri, Zakaryaa; Hammi, Maryama; Slassi, Amine; Echihi, Siham; El Kenz, Abdallah; Benyoussef, Abdelilah

    2016-07-01

    The ab-initio calculations, based on the Korringa-Kohn-Rostoker approximation combined with Coherent Potential Approximation (KKR-CPA) and the local density approximation (LDA) have been used to study the electronic and magnetic properties of 3% of N-doped Fe0.98TM0.02S2 (TM=V or Cr) pyrite. The N is occurred as a non-metallic impurity to evaluate its effect on conductivity type and the stability of the studied systems. Our investigation confirms the p-type conductivity. The stabilization of the ferromagnetic state in N-doped Fe0.98V0.02S2 is observed due to the incorporation of N impurity. The majority-spin related to t2g+ is located around the Fermi level. And the ferromagnetic state connected to the half metal is potentially utilized in spintronic field. In Fe0.98Cr0.02S1.97N0.03, the 3% of N induced a hybridization between (Cr[3d] and N[2p]). We predicted an enlargement of the peak of the Cr[3d]. In addition, the total moment of the studied systems is augmented as well as the Curie temperature (TC).

  11. Ab initio and density functional theoretical design and screening of model crown ether based ligand (host) for extraction of lithium metal ion (guest): effect of donor and electronic induction.

    PubMed

    Boda, Anil; Ali, Sk Musharaf; Rao, Hanmanth; Ghosh, Sandip K

    2012-08-01

    The structures, energetic and thermodynamic parameters of model crown ethers with different donor, cavity and electron donating/ withdrawing functional group have been determined with ab initio MP2 and density functional theory in gas and solvent phase. The calculated values of binding energy/ enthalpy for lithium ion complexation are marginally higher for hard donor based aza and oxa crown compared to soft donor based thia and phospha crown. The calculated values of binding enthalpy for lithium metal ion with 12C4 at MP2 level of theory is in good agreement with the available experimental result. The binding energy is altered due to the inductive effect imparted by the electron donating/ withdrawing group in crown ether, which is well correlated with the values of electron transfer. The role of entropy for extraction of hydrated lithium metal ion by different donor and functional group based ligand has been demonstrated. The HOMO-LUMO gap is decreased and dipole moment of the ligand is increased from gas phase to organic phase because of the dielectric constant of the solvent. The gas phase binding energy is reduced in solvent phase as the solvent molecules weaken the metal-ligand binding. The theoretical values of extraction energy for LiCl salt from aqueous solution in different organic solvent is validated by the experimental trend. The study presented here should contribute to the design of model host ligand and screening of solvent for metal ion recognition and thus can contribute in planning the experiments. PMID:22318713

  12. The Renner-Teller effect in HCCCl{sup +}(X{sup ~2}Π) studied by zero-kinetic energy photoelectron spectroscopy and ab initio calculations

    SciTech Connect

    Sun, Wei; Dai, Zuyang; Wang, Jia; Mo, Yuxiang

    2015-05-21

    The spin-vibronic energy levels of the chloroacetylene cation up to 4000 cm{sup −1} above the ground state have been measured using the one-photon zero-kinetic energy photoelectron spectroscopic method. The spin-vibronic energy levels have also been calculated using a diabatic model, in which the potential energy surfaces are expressed by expansions of internal coordinates, and the Hamiltonian matrix equation is solved using a variational method with harmonic basis functions. The calculated spin-vibronic energy levels are in good agreement with the experimental data. The Renner-Teller (RT) parameters describing the vibronic coupling for the H—C≡C bending mode (ε{sub 4}), Cl—C≡C bending mode (ε{sub 5}), the cross-mode vibronic coupling (ε{sub 45}) of the two bending vibrations, and their vibrational frequencies (ω{sub 4} and ω{sub 5}) have also been determined using an effective Hamiltonian matrix treatment. In comparison with the spin-orbit interaction, the RT effect in the H—C≡C bending (ε{sub 4}) mode is strong, while the RT effect in the Cl—C≡C bending mode is weak. There is a strong cross-mode vibronic coupling of the two bending vibrations, which may be due to a vibronic resonance between the two bending vibrations. The spin-orbit energy splitting of the ground state has been determined for the first time and is found to be 209 ± 2 cm{sup −1}.

  13. Decomposition of the fluoroethylene carbonate additive and the glue effect of lithium fluoride products for the solid electrolyte interphase: an ab initio study.

    PubMed

    Okuno, Yukihiro; Ushirogata, Keisuke; Sodeyama, Keitaro; Tateyama, Yoshitaka

    2016-03-28

    Additives in the electrolyte solution of lithium-ion batteries (LIBs) have a large impact on the performance of the solid electrolyte interphase (SEI) that forms on the anode and is a key to the stability and durability of LIBs. We theoretically investigated effects of fluoroethylene carbonate (FEC), a representative additive, that has recently attracted considerable attention for the enhancement of cycling stability of silicon electrodes and the improvement of reversibility of sodium-ion batteries. First, we intensively examined the reductive decompositions by ring-opening, hydrogen fluoride (HF) elimination to form a vinylene carbonate (VC) additive and intermolecular chemical reactions of FEC in the ethylene carbonate (EC) electrolyte, by using density functional theory (DFT) based molecular dynamics and the blue-moon ensemble technique for the free energy profile. The results show that the most plausible product of the FEC reductive decomposition is lithium fluoride (LiF), and that the reactivity of FEC to anion radicals is found to be inert compared to the VC additive. We also investigated the effects of the generated LiF on the SEI by using two model systems; (1) LiF molecules distributed in a model aggregate of organic SEI film components (SFCs) and (2) a LiF aggregate interfaced with the SFC aggregate. DFT calculations of the former system show that F atoms form strong bindings with the Li atoms of multiple organic SFC molecules and play as a joint connecting them. In the latter interface system, the LiF aggregate adsorbs the organic SFCs through the F-Li bindings. These results suggest that LiF moieties play the role of glue in the organic SFC within the SEI film. We also examined the interface structure between a LiF aggregate and a lithiated silicon anode, and found that they are strongly bound. This strong binding is likely to be related to the effectiveness of the FEC additive in the electrolyte for the silicon anode. PMID:26948716

  14. Spin-State Energetics of Fe(III) and Ru(III) Aqua Complexes: Accurate ab Initio Calculations and Evidence for Huge Solvation Effects.

    PubMed

    Radoń, Mariusz; Gąssowska, Katarzyna; Szklarzewicz, Janusz; Broclawik, Ewa

    2016-04-12

    Aqua complexes of transition metals are useful models for understanding the electronic structure of metal-oxide species relevant in photocatalytic water splitting. Moreover, spin-forbidden d-d transitions of aqua complexes provide valuable experimental data of spin-state energetics, which can be used for benchmarking of computational methods. Here, low-energy spin states of Fe(III) and Ru(III) aqua complexes are studied with an array of DFT and high-level wave function methods (CASPT2, RASPT2, NEVPT2, CCSD(T)-F12, and other coupled cluster methods up to full CCSDT). The results from single-reference and multireference methods are cross-checked, and the amount of multireference character for both considered spin states of [Fe(H2O)6](3+) is carefully analyzed. In addition to small [M(H2O)6](3+) clusters (M = Fe, Ru), we also employ larger models [M(H2O)6·(H2O)12](3+), with explicit water molecules in the second coordination sphere, to describe the situation in aqueous solution. By comparing the results for both types of models, our calculations evidence large and systematic solvation effects on the spin-state energetics. It is found that, due to the interaction with hydrogen-bonded water molecules in the second coordination sphere, the first coordination sphere undergoes a noticeable contraction and deformation. In consequence, the presence of solvation shell affects the relative energies of spin states by as much as 3-4 × 10(3) cm(-1) (∼10 kcal/mol). Once this solvation effect is accounted for, the spin-state energetics from CCSD(T) and NEVPT2 calculations turn out to be in an excellent agreement with the experimental estimates, which was not the case for isolated [M(H2O)6](3+) species is gas phase. We thus postulate that significant discrepancies between theory and experimental data for [Fe(H2O)6](3+) that were previously reported in the literature may be plausibly resolved and attributed to the neglect of explicit solvation effects and also, to some extent, to

  15. Ab initio study on the size effect of symmetric and asymmetric ferroelectric tunnel junctions: A comprehensive picture with regard to the details of electrode/ferroelectric interfaces

    NASA Astrophysics Data System (ADS)

    Chen, W. J.; Zheng, Yue; Luo, X.; Wang, B.; Woo, C. H.

    2013-08-01

    Ferroelectric size effect of BaTiO3 (BTO) tunnel junctions with metal Pt and/or oxide SrRuO3 (SRO) electrodes has been comprehensively investigated by the first-principle calculations. A vacuum layer is included in the supercell calculations, so that full-relaxation is achieved without artificial constraint on the supercell strains. We have constructed all of ten possible types of tunnel junctions with either symmetric or asymmetric geometries to systematically explore the influence of electrode/ferroelectric interfaces. The characteristics of atomic structure, polarization, charge density, and electrostatic potential for different geometries and sizes are revealed. It is found that the ferroelectric stability of a tunnel junction depends significantly on the details of the two electrode/ferroelectric interfaces, which present specific short- and long-range properties, e.g., local bonding environment, electronic screening, built-in field, etc. Result shows that Pt/BTO interfaces have strong coupling with ferroelectric distortion and thus play more dominant roles than the SRO/BTO interfaces in affecting the ferroelectric stability of the tunnel junctions. Particularly, it is found that Pt2/TiO2 interface can induce collective ferroelectric distortion in the initially non-distorted barrier. With a full-relaxation of the strains, an abnormal enhancement of ferroelectricity by Pt2/BaO interface due to Pt-O bonding effect is demonstrated, where a strong interfacial-bonding-related polarizing field is verified. Also importantly, polarization stability of asymmetric tunnel junctions is found dependent on direction, manifested with the appearing of a new critical thickness, below which the tunnel junction loses polarization bistability. Furthermore, it shows that the local features of a specific electrode/ferroelectric interface (e.g., the interfacial atomic structure, local polarization, charge transfer, and potential step) are well kept in different types of tunnel

  16. Ab initio calculation of optical properties with excitonic effects in wurtzite InxGa1-xN and InxAl1-xN alloys

    NASA Astrophysics Data System (ADS)

    de Carvalho, Luiz Cláudio; Schleife, André; Furthmüller, Jürgen; Bechstedt, Friedhelm

    2013-05-01

    By combining modern many-body approaches with a cluster expansion scheme, frequency-dependent dielectric functions including excitonic and local-field effects are computed for wurtzitic group-III nitride alloys with varying composition x. The quasiparticle electronic structure required to construct the quasielectron-quasihole pair Hamiltonian for each cluster is approximated using a LDA+U+Δ approach. Two different cluster statistics are employed to perform configurational averages for the frequency-dependent complex dielectric functions. Comparing the resulting composition dependence of peak positions and intensities to experimental data allows conclusions regarding the distribution of the group-III cations in the alloys.

  17. AB069. The effect of Seoritae extract in men with mild-to-moderate lower urinary tract symptoms suggestive of benign prostatic hyperplasia

    PubMed Central

    Bae, Woong Jin; Bashraheel, Fahad; Choi, Sae Woong; Kim, Su Jin; Yoon, Byung Il; Kim, Sae Woong

    2016-01-01

    Objective We evaluated the effects of Seoritae extract (SE) on mild-to-moderate lower urinary tract symptoms (LUTS) suggestive of benign prostatic hyperplasia (BPH). Methods Seventy-six subjects with mild to moderate LUTS suggestive of BPH were prospectively recruited from the urology outpatient clinic, and assigned to either SE (4,200 mg or 6 tablets 3 times a day) or matching placebo. The primary outcome variable, the International Prostatic Symptom Score (IPSS), was evaluated at baseline and at 4 and 12 weeks. Post-void residual (PVR) volume, maximum urine flow rate (Qmax), and prostate-specific antigen (PSA) levels, were evaluated. Results IPSSs decreased significantly from baseline to 12 weeks within the SE group. Significant improvements in IPSS voiding scores at 4 and 12 weeks were also observed in the SE group compared to the placebo group. IPSS storage and quality of life scores were also significantly decreased at 12 weeks in the SE group. There was no change in Qmax or PVR in both groups after 12 weeks. Conclusions Administration of SE for 12 weeks led to significant improvements in LUTS, and it could be safely and effectively recommended for men with LUTS.

  18. Ground-state properties of alkali dimers and their cations (including the elements Li, Na, and K) from ab initio calculations with effective core polarization potentials

    NASA Astrophysics Data System (ADS)

    Müller, Wolfgang; Meyer, Wilfried

    1984-04-01

    Extensive all-electron SCF and valence CI calculations are presented for alkali dimer systems with consideration of intershell correlation effects by use of an effective core polarization potential (CPP), which contains only a single adjustable atomic parameter. High accuracy is obtained for the ground-state spectroscopic constants of the studied molecules. The maximum deviations from accurate experimental data are as follows: 1% or 0.03 Å for Re, 2% or 100 cm-1 for De, 0.5% or 1 cm-1 for ωe, and 0.2% or 100 cm-1 for ionization energies. For experimentally uncertain or unknown values reliable predictions can thus be made. The calculated dipole moments for LiK and NaK agree with experiment to within 0.1%, but for LiNa we obtain a deviation of 8% or 0.036 D. An analysis of molecular core polarization contributions reveals the reasons for some systematic defects in previous pseudopotential calculations.

  19. Ab initio nuclear structure theory

    NASA Astrophysics Data System (ADS)

    Negoita, Gianina Alina

    Ab initio no core methods have become major tools for understanding the properties of light nuclei based on realistic nucleon-nucleon (NN) and three-nucleon (NNN) interactions. A brief description is provided for the inter-nucleon interactions that fit two-body scattering and bound state data, as well as NNN interactions. Major new progress, including the goal of applying these interactions to solve for properties of nuclei, is limited by convergence issues. That is, with the goal of obtaining high precision solutions of the nuclear many-body Hamiltonian with no core methods (all nucleons treated on the same footing), one needs to proceed to very large basis spaces to achieve a convergence pattern suitable for extrapolation to the exact result. This thesis investigates (1) the similarity renormalization group (SRG) approach to soften the interaction, while preserving its phase shift properties, and (2) adoption of a realistic basis space using Woods-Saxon (WS) single-particle wavefunctions. Both have their advantages and limitations, discussed here. For (1), SRG was demonstrated by applying it to a realistic NN interaction, JISP16, in a harmonic oscillator (HO) representation. The degree of interaction softening achieved through a regulator parameter is examined. For (2), new results are obtained with the realistic JISP16 NN interaction in ab initio calculations of light nuclei 4He, 6He and 12C, using a WS basis optimized to minimize the ground-state energy within the truncated no core shell model. These are numerically-intensive many-body calculations. Finally, to gain insight into the potential for no core investigations of heavier nuclei, an initial investigation was obtained for the odd mass A = 47 - 49 region nuclei straddling 48Ca. The motivation for selecting these nuclei stems from the aim of preparing for nuclear double beta-decay studies of 48Ca. In these heavier systems, phenomenological additions to the realistic NN interaction determined by previous

  20. Ab initio study of H, He, Li and Be impurity effect in tungsten Σ3{112} and Σ27{552} grain boundaries

    SciTech Connect

    Setyawan, Wahyu; Kurtz, Richard J.

    2014-03-13

    Density functional theory calculations were performed to study the effects of H, He, Li and Be on the cohesion of W Σ3<110>{112} and Σ27<110>{552} grain boundaries (GBs). In Σ3, Li causes the strongest embrittlement, while in Σ27 it is He. In both GBs, H slightly reduces the cohesion. Compared to He and Li, H exhibits much stronger attractive binding with W that may inhibit subsequent segregation of Li and He to the GBs. In Σ3, Be decreases the cohesion. However, in Σ27, Be strengthens the cohesion in several interstitial positions by increasing the bonding across the interface or by inducing GB restructuring.

  1. Surface Segregation Energies of BCC Binaries from Ab Initio and Quantum Approximate Calculations

    NASA Technical Reports Server (NTRS)

    Good, Brian S.

    2003-01-01

    We compare dilute-limit segregation energies for selected BCC transition metal binaries computed using ab initio and quantum approximate energy method. Ab initio calculations are carried out using the CASTEP plane-wave pseudopotential computer code, while quantum approximate results are computed using the Bozzolo-Ferrante-Smith (BFS) method with the most recent parameterization. Quantum approximate segregation energies are computed with and without atomistic relaxation. The ab initio calculations are performed without relaxation for the most part, but predicted relaxations from quantum approximate calculations are used in selected cases to compute approximate relaxed ab initio segregation energies. Results are discussed within the context of segregation models driven by strain and bond-breaking effects. We compare our results with other quantum approximate and ab initio theoretical work, and available experimental results.

  2. Modeling and simulation research on automobile ABS bench detection

    NASA Astrophysics Data System (ADS)

    Hao, Ruru; Zhao, Xiangmo; Hao, Dingkun; Zhou, Zhou

    2014-10-01

    Modeling and simulation research on automobile ABS bench detection is conducted in this paper. First, the vehicle model, wheel model, braking force model, and tire-road model on the bench are established according to the ABS bench detection scheme. Then, the Matlab/Simulink simulation model of a single wheel vehicle is built through combining the sub-models described above. Finally, simulation experiments on a variety of simulated road conditions are carried out. And the comparative analysis between the ABS bench detection and ABS road experiments is accomplished. The contrast results show that the simulation curves of bench detection and those of road experiment have high similarity, which verified the correctness and feasibility of the proposed bench detection scheme. At the request of the authors this article is being retracted. It was inadvertently published in AIP Conf. Proc. 1618: The authors intended to publish a different article, but the wrong one was submitted for publication. The article is retracted from the scientific record with effect from 8 July 2015.

  3. AB098. Can concomitant dutasteride reduce the effect of testosterone replacement therapy in men with late-onset hypogonadism? A 24-week, randomized, parallel study

    PubMed Central

    Park, Hyun Jun; Moon, Du Guen; Park, Nam Cheol

    2016-01-01

    Objectives 5ARIs have sexual side effects, including erectile dysfunction (ED), loss of libido and ejaculatory dysfunction due to their action mechanism which decreases serum DHT levels. We examined whether concomitant dutasteride reduced the efficacy of testosterone replacement therapy (TRT) in men with late-onset hypogonadism. Methods This was a 24-week, randomized, parallel study of the clinical outcomes in men age >40 years with symptomatic benign prostatic hypertrophy [BPH; International Prostate Symptom Score (IPSS) th], prostate volume Prostate Symptom Score (IPSS) 300 ng/dL with aging male symptoms, who were taking stable doses of alpha-blockers 4 weeks before participation. Eligible patients received a combination of dutasteride 0.5 mg once daily and a transdermal gel containing 10 g testosterone (T) (DT group, n=30) or the transdermal gel alone (T group, n=30). The primary outcomes were the change in the aging male symptom (AMS) score, sexual desire (question 17, AMS score), and erectile function (International Index of Erectile Function-5). Secondary outcomes were the post-treatment IPSS, peak urinary flow rate, post-void residual urine volume (PVR), and prostate volume. Results Both groups showed significant improvements from baseline in all primary outcome parameters. However, there were no significant differences in the changes in the AMS total score (DT −5.2 vs. T −5.0; P=0.55), sexual desire (DT −2.5 vs. T −2.3; P=0.23), and IIEF-5 score (DT −2.1 vs. T −1.9; P=0.13) between groups. The extent of IPSS improvement from baseline to 24 weeks was the same in both groups (DT −1.2 vs. T −1.0; P=0.64). In addition, the changes in Q(max) and PVR from baseline were very similar in both groups. However, prostate volume decreased significantly (P<0.01) in the DT group (DT −6.1 cc vs. T +0.6 cc). Conclusions Concomitant dutasteride did not reduce the effect of testosterone replacement therapy in men with late-2onset hypogonadism. Otherwise it

  4. AB238. Effect of Icariside II on miR-126 pathway on human cavernous endothelial cells exposed to a diabetic-like environment

    PubMed Central

    Lei, Hongen; Guan, Ruili; Yang, Bicheng; Wang, Lin; Li, Huixi; Xin, Zhongcheng

    2016-01-01

    Background To investigate the status of miR-126 and its targeting Spred1 under the stimulation of glucose and Age-BSA and to explore the effect of icariside II (ICA II) on the diabetic endothelial dysfunction of human cavernous endothelial cell (HCECs) by using the miR-126 pathway. Methods Purified HCECs were divided into three groups: normal group + BSA (NC group), Glucose + Age − BSA group (DM group), ICA II treatment group (DM + ICA II group). Western blot to detect the expression of eNOS, RAGE protein expression so as to make sure the success of model construction; immunofluorescence assay to study the proliferation of (HCECs); real time PCR to detect the expression of miR-126 and Spred1; western blot to detect the expression of the Spred1/c-Raf/MEK1/2/Erk1/2. Tube Formation Assay and Scratch assay were performed to detect the angiogenesis of HCECs under the diabetic-like environment. Results Under the model, the expression of eNOS in DM group significantly reduced compared with that of NC group and the expression of RAGE in DM group is significantly increased compared with that of NC group (P<0.05), but the DM + ICA II group showed higher eNOS expression and lower RAGE expression compared with those in the DM group. The Ki67 expression in DM group is lowered than that in NC group; whereas the Ki67 expression in DM + ICA II group is higher when compared with that in DM group. The expression of miR-126 in DM group is significantly reduced compared with that of NC group but the DM + ICA II group showed higher miR-126 expression compared with that in the DM group. Western blot results showed Spred1 expression increased under the diabetic condition and its downstream target genes c-Raf/MEK1/2/Erk1/2 expression decreased obviously, but ICA II adding into the DM group could reverse these results effectively. Tube Formation Assay and Scratch assay also showed ICA II could promote the tube formation and cell proliferation in impairment of endothelial dysfunction of

  5. AB043. Cryosurgery could be an effective option for clinically localised prostate cancer: a meta-analysis of comparative studies and comprehensively systematic review of literature

    PubMed Central

    Gao, Liang; Yuan, Jiuhong

    2016-01-01

    Objective Clinical studies evaluating effectiveness and safety of cryosurgery (CS) for clinically localized prostate cancer (PCa) have reported conflicting results. We aim to obtain systematic and comprehensive evidence regarding the potential benefits and safety of CS compared with those of radiotherapy (RT) and radical prostatectomy (RP), respectively. Methods All controlled trials comparing CS with RT or RP and single-arm studies reporting results of CS therapy were identified through comprehensive searches of PubMed, the Cochrane Library and Embase, and a meta-analysis and systematic review of these studies were chosen. Results Ten publications from seven trials, with a total of 1,252 patients, were included for meta-analysis, which revealed no significant differences in comparisons of CS vs. RT and CS vs. RP for overall survival (OS), disease-specific survival (DSS) and biochemical disease-free survival (bDFS), except for a significantly lower bDFS for CS than RP [risk ratio (RR) 0.85, 95% confidence interval (CI) 0.73–0.99, P=0.03]. Moreover, dynamic analysis of pooled complications in months of 1, 3, 6, 12 and 24 demonstrated significantly a higher occurrence for urinary and sexual bothers in CS then RT at most disease stages. Furthermore, a systematic review of the literature focusing on comparative data of databases and materials of single-arm trials revealed satisfactory survival results in both primary and salvage CS. Furthermore, following CS, we observed an increasing incidence of 41% compared to which in the initial phase and maximum overall value of >53.3% for urinary complications; similarly, we observed an increasing incidence of 56.8% and a maximum overall value of 100% for erectile dysfunction. Conclusions Our results showed that CS could be an effective method for clinically localised PCa with survival results satisfactory and comparable to other modalities. However, the large percentage of complications caused by CS should be carefully

  6. Chiral modification of platinum: ab initio study of the effect of hydrogen coadsorption on stability and geometry of adsorbed cinchona alkaloids.

    PubMed

    Hahn, Konstanze R; Seitsonen, Ari P; Baiker, Alfons

    2015-11-01

    The cinchona alkaloids cinchonidine and cinchonine belong to the most efficient chiral modifiers for the noble metal-catalyzed enantioselective hydrogenation of C=O and C=C bonds. Under reaction conditions these modifiers are coadsorbed on the noble metal surface with hydrogen. Using density functional theory, we studied the effect of coadsorbed hydrogen on the adsorption mode of cinchonidine and cinchonine on a Pt(111) surface at different hydrogen coverages. The theoretical study indicates that the presence of coadsorbed hydrogen affects both the adsorption geometry as well as the stability of the adsorbed cinchona alkaloids. At all hydrogen coverages the cinchona alkaloids are found to be adsorbed via anchoring of the quinoline moiety. In the absence of hydrogen as well as at low hydrogen coverage the quinoline moiety adsorbs nearly parallel to the surface, whereas at higher hydrogen coverage it becomes tilted. Higher hydrogen coverage as well as partial hydrogenation of the quinoline part of the cinchona alkaloid and hydrogen transfer to the C[double bond, length as m-dash]C double bond at 10, 11 position of the quinuclidine moiety destabilize the adsorbed cinchona alkaloid, whereas hydrogen transfer to the nitrogen atom of the quinoline and the quinuclidine moiety stabilizes the adsorbed molecule. The stability as well as the adsorption geometry of the cinchona alkaloids are affected by the coadsorbed hydrogen and are proposed to influence the efficiency of the enantiodifferentiating ability of the chirally modified platinum surface. PMID:26426825

  7. Study of the effects of metalloid elements (P, C, B) on Fe-based amorphous alloys by ab initio molecular dynamics simulations

    NASA Astrophysics Data System (ADS)

    Zhang, Wenbiao; Li, Qiang; Duan, Haiming

    2015-03-01

    In order to understand the effects of the metalloid elements M (M: P, C, B) on the atomic structure, glass formation ability (GFA) and magnetic properties of Fe-based amorphous alloys, Fe80P13C7, Fe80P14B6 and Fe80B14C6 amorphous alloys are chosen to study through first-principle simulations in the present work. The atomic structure characteristic of the three amorphous alloys is investigated through the pair distribution functions (PDFs) and Voronoi Polyhedra (VPs) analyses. The PDFs and VPs analyses suggest that the GFA of the three alloys dropped in the order of Fe80P13C7, Fe80P14B6, and Fe80B14C6, which is well consistent with the experimental results. The density of state (DOS) of the three amorphous alloys is calculated to investigate their magnetic properties. Based on the DOS analysis, the average magnetic moment of Fe atom in Fe80P13C7 and Fe80P14B6 amorphous alloys can be estimated to be 1.71 μB and 1.70 μB, respectively, which are in acceptable agreement with the experimental results. However, the calculated average magnetic moment of Fe atom in Fe80B14C6 amorphous alloy is about 1.62 μB, which is far less than the experimental result.

  8. Is the regulation of the electronic properties of organic molecules by polynuclear superhalogens more effective than that by mononuclear superhalogens? A high-level ab initio case study.

    PubMed

    Li, Miao-Miao; Li, Jin-Feng; Bai, Hongcun; Sun, Yin-Yin; Li, Jian-Li; Yin, Bing

    2015-08-21

    The regulation of the electronic properties of organic molecules induced by polynuclear superhalogens is theoretically explored here for sixteen composite structures. It is clearly indicated by the higher vertical electron detachment energy (VDE) that polynuclear superhalogens are more effective in regulating the electronic properties than mononuclear structures. However, this enhanced regulation is not only determined by superhalogens themselves but also related to the distribution of the extra electron of the final composites. The composites, in which the extra electron is mainly aggregated into the superhalogen moiety, will possess higher VDE values, as reported in the case of C1', 7.12 eV at the CCSD(T) level. This is probably due to the fact that, compared with organic molecules, superhalogens possess stronger attraction towards the extra electron and thus should lead to lower energies of the extra electrons and to higher VDE values eventually. Compared with CCSD(T), the Outer Valence Green's Function (OVGF) method fails completely for composite structures containing Cl atoms, while MP2 results are generally consistent in terms of the relative order of VDEs. Actually if the extra electron distribution of the systems could be approximated by the HOMO, the results at the OVGF level will be consistent with the CCSD(T) results. Conversely, the difference in VDEs between OVGF and CCSD(T) is significantly large. Besides superhalogen properties, the structures, relative stabilities and thermodynamic stabilities with respect to various fragmentation channels were also investigated for all the composite structures. PMID:26194876

  9. New Variational Method for the Ab Initio Study in Valence Coordinates of the Renner-Teller Effect in Tetra-Atomic Systems.

    PubMed

    Jutier, Laurent; Léonard, Céline

    2010-05-11

    A new variational methodology for the treatment of the Renner-Teller effect in tetra-atomic molecules has been developed in valence coordinates. The kinetic-energy operator of Bramley et al. [Mol. Phys. 1991, 73, 1183] for any sequentially bonded four-atom molecule, A-B-C-D, in the singlet nondegenerate electronic state has been adapted to the Renner-Teller and spin couplings by modifying the expression of the nuclear angular momentum. The total Schrödinger equation is solved by diagonalizing the Hamiltonian matrix in a three-step contraction scheme. The main advantage of this new theoretical development is the possibility of studying different isotopomers using the same potential-energy surfaces. This procedure has been tested on HCCH(+) and its deuterated derivatives DCCD(+) and DCCH(+). The calculated rovibronic band origins were compared with previous data deduced from the Jacobi coordinates methodology, dimensionality reduced variational treatment, and photoelectron spectra with a good global agreement. Rotational structures for these systems are also tackled. PMID:26615691

  10. Ab initiointermolecular potential energy surface of Ne···NCCN van der Waals complex: effect of the place of midbond function on the interaction

    NASA Astrophysics Data System (ADS)

    Solimannejad, Mohammad; Jouypazadeh, Hamidreza; Farrokhpour, Hossein

    2015-11-01

    The intermolecular potential energy surface of Ne...NCCN van der Waals complex was evaluated in the framework of the counterpoise-corrected supermolecular approach using CCSD(T) level and aug-cc-pVDZ basis set extended with a set of midbond (3s3p2d1f1g) functions. The effect of the place of midbond function on the accuracy of the calculated potential energy surface was examined and the optimised position for placing midbond function was determined. The calculated potential energy surface was fitted by an analytical function. The analytical function of intermolecular potential energy surface of Ne...NCCN demonstrated a global minimum energy of -12.024 meV related to the T-shape geometry at the distance between Ne and the centre of mass of NCCN of 3.28 Å. Finally, the interaction second virial coefficients (B12) of Ne and NCCN were calculated and used to calculate the second virial coefficients for the mixture of neon and cyanogen gases at different mole fractions of Ne gas.

  11. AB240. Therapeutic effects of adipose-derived stem cells-based micro-tissues on erectile dysfunction in streptozotocin-induced diabetic rats

    PubMed Central

    Hui, Yu; Yang, Bicheng; Lei, Hongen; Guan, Ruili; Xin, Zhongcheng

    2016-01-01

    Background This study aimed to explore the therapeutic effects of adipose-derived stem cells (ADSCs)-based micro-tissues (MTs) on erectile dysfunction (ED) in streptozotocin (STZ) induced diabetic rats. Methods Fifty-six 8-week-old Sprague-Dawley rats received intraperitoneal injection of STZ (60 mg/kg) and eight weeks later, the determined diabetic rats randomly got intracavernous (IC) injection of phosphate buffer solution (PBS), ADSCs or MTs. Another eight normal rats equally received IC injection of PBS. MTs were generated with a hanging drop method and the injected cells were tracked in ADSCs and MTs injected rats. Four weeks after the treatments, intracavernous pressure (ICP), histopathological changes in corpus cavernosum (CC), and functional proteins were measured. Rat cytokine antibody array was used to detect ADSCs or MTs lysate. Results MTs expressed vascular endothelial growth factor (VEGF), nerve growth factor (NGF) and tumor necrosis factor-stimulated gene 6 (TSG-6). MTs injection had a higher retention than ADSCs injection and MTs treatment better improved ICP, neuronal nitric oxide synthase (nNOS) expression, smooth muscle and endothelial contents in diabetic rats, ameliorated local inflammation in CC. Conclusions IC injection of MTs improves the erectile function and histopathological changes in streptozotocin-induced diabetic rats and appears to be more promising than traditional ADSCs. The underlying mechanisms involve increased cell retention accompanied with neuroprotection and anti-inflammatory behaviors of the paracrine factors.

  12. A spinor boson AB chain

    NASA Astrophysics Data System (ADS)

    Cruz Reyes, Greis Julieth; Franco, Roberto; Silva Valencia, Jereson; Universidad Santo Tomas Collaboration; Universidad Nacional de Colombia Collaboration

    Recent research is focused on superlattices arising from optical lattices, which allow a tunable environment. Experimentally bosons present transitions from superfluid to Mott insulator by changing the energy offset in the unit cell [Nat. Commun. 5:5735 (2014)]. Many studies displayed that ground state of spinless boson systems on superlattices present superfluid, Mott insulator and an additional CDW phase created by the energy shift between the sites into the unit cell [Phys. Rev. A 83, 053621 (2011)]. The first confinement methods were magnetic traps, which freezes the spin; with optical lattices the grade of freedom of spin plays an important role. We consider bosons with spin S =1 on a superlattice made by two sites with energy offset per unit cell (AB chain). The Hamiltonian that describes the system is the Bose-Hubbard model with the superlattice potential (W) and the exchange interaction (V) parameters. This model supports CDW, Mott insulator and superfluid phases. For W near to U, with V =0, Mott phase disappears, but for V increasing, a new CDW appears due to the spin interaction, while the half-integer CDW decrease. These results are widely different from spinless boson, where the CDW phases are stables.

  13. Ab inito investigation of hydrodesulferization

    SciTech Connect

    Tilson, J.L.; Marshall, C.L.; Brenner, J.R.

    1997-12-31

    We utilize MPP and vector computers to model the interaction of large sulfur-containing species bonded with hydrodesulfurization (HDS) catalysts. This work is made possible by the availability large aggregate memory, parallel computers. The ability of modern non-traditional computers to solve large-scale scientific problems has been demonstrated. This success is accomplished, in part, by access to portable low- and user-level software tools which exhibit good control over NUMA. ab initio SCF methods are used to characterize the energies of adsorption of poly-aromatic, sulfur-containing hydrocarbons onto a series of molecular-based models of MoS2. These hydrocarbon include thiophene (TP), benzothiophene (BT) and dibenzothiophene (DBT) which are representative of heavy crude feedstocks. Our work attempts to ascertain if a consistent model of adsorption onto a MoS2 surface exists and to determine how the electronic and steric configuration of each species affect their energies of interaction with the metal surface.

  14. GINGA Observations of AB Doradus

    NASA Astrophysics Data System (ADS)

    Vilhu, O.; Tsuru, T.; Collier Cameron, A.

    We report GINGA observations of the pre main sequence star AB Doradus (HD 36705), performed during 8 - 12 January, 1990. Some rotational modulation might be present. four X-ray flares were detected. Three of these events were similar to the EINSTEIN HRI-flare (Vilhu and Linsky, 1987), with decay times around 25 min. The last flare had long rise and decay times (100 min), resembling the EXOSAT flares observed by Collier Cameron et.al. (1988). The mean flare spectrum can be fitted by a thermal bremstrahlung with temperature 5.0 keV, or by a power-law model with photon index 2.2. The 3 upper limit of the Iron line equivalent width in the flare spectrum is 1 keV, weaker than predicted by thermal models. This Iron line anomaly was first discussed in the case of UX Ari by Tsuru et. al. (1989). However, normal equivalent widths can be derived from several EXOSAT spectra of active cool stars (Pallavicini and Tagliaferri, 1990). We discuss the possibility that the continuum from non-thermal electrons (producing also the microwave emission) could occasionally lower the apparent equivalent width. The mechanism works for reasonably low magnetic field strengths and electon power-law indexes. However, a large population of non-thermal electrons is needed (comparable to the thermal one). Stronger magnetic fields could explain the radio emission with less electrons, but then the non-thermal X-ray continuum remains small.

  15. The B AB AR detector

    NASA Astrophysics Data System (ADS)

    Aubert, B.; Bazan, A.; Boucham, A.; Boutigny, D.; De Bonis, I.; Favier, J.; Gaillard, J.-M.; Jeremie, A.; Karyotakis, Y.; Le Flour, T.; Lees, J. P.; Lieunard, S.; Petitpas, P.; Robbe, P.; Tisserand, V.; Zachariadou, K.; Palano, A.; Chen, G. P.; Chen, J. C.; Qi, N. D.; Rong, G.; Wang, P.; Zhu, Y. S.; Eigen, G.; Reinertsen, P. L.; Stugu, B.; Abbott, B.; Abrams, G. S.; Amerman, L.; Borgland, A. W.; Breon, A. B.; Brown, D. N.; Button-Shafer, J.; Clark, A. R.; Dardin, S.; Day, C.; Dow, S. F.; Fan, Q.; Gaponenko, I.; Gill, M. S.; Goozen, F. R.; Gowdy, S. J.; Gritsan, A.; Groysman, Y.; Hernikl, C.; Jacobsen, R. G.; Jared, R. C.; Kadel, R. W.; Kadyk, J.; Karcher, A.; Kerth, L. T.; Kipnis, I.; Kluth, S.; Kral, J. F.; Lafever, R.; LeClerc, C.; Levi, M. E.; Lewis, S. A.; Lionberger, C.; Liu, T.; Long, M.; Luo, L.; Lynch, G.; Luft, P.; Mandelli, E.; Marino, M.; Marks, K.; Matuk, C.; Meyer, A. B.; Minor, R.; Mokhtarani, A.; Momayezi, M.; Nyman, M.; Oddone, P. J.; Ohnemus, J.; Oshatz, D.; Patton, S.; Pedrali-Noy, M.; Perazzo, A.; Peters, C.; Pope, W.; Pripstein, M.; Quarrie, D. R.; Rasson, J. E.; Roe, N. A.; Romosan, A.; Ronan, M. T.; Shelkov, V. G.; Stone, R.; Strother, P. D.; Telnov, A. V.; von der Lippe, H.; Weber, T. F.; Wenzel, W. A.; Zizka, G.; Bright-Thomas, P. G.; Hawkes, C. M.; Kirk, A.; Knowles, D. J.; O'Neale, S. W.; Watson, A. T.; Watson, N. K.; Deppermann, T.; Koch, H.; Krug, J.; Kunze, M.; Lewandowski, B.; Peters, K.; Schmuecker, H.; Steinke, M.; Andress, J. C.; Barlow, N. R.; Bhimji, W.; Chevalier, N.; Clark, P. J.; Cottingham, W. N.; De Groot, N.; Dyce, N.; Foster, B.; Mass, A.; McFall, J. D.; Wallom, D.; Wilson, F. F.; Abe, K.; Hearty, C.; McKenna, J. A.; Thiessen, D.; Camanzi, B.; Harrison, T. J.; McKemey, A. K.; Tinslay, J.; Antohin, E. I.; Blinov, V. E.; Bukin, A. D.; Bukin, D. A.; Buzykaev, A. R.; Dubrovin, M. S.; Golubev, V. B.; Ivanchenko, V. N.; Kolachev, G. M.; Korol, A. A.; Kravchenko, E. A.; Mikhailov, S. F.; Onuchin, A. P.; Salnikov, A. A.; Serednyakov, S. I.; Skovpen, Yu. I.; Telnov, V. I.; Yushkov, A. N.; Booth, J.; Lankford, A. J.; Mandelkern, M.; Pier, S.; Stoker, D. P.; Zioulas, G.; Ahsan, A.; Arisaka, K.; Buchanan, C.; Chun, S.; Faccini, R.; MacFarlane, D. B.; Prell, S. A.; Rahatlou, Sh.; Raven, G.; Sharma, V.; Burke, S.; Callahan, D.; Campagnari, C.; Dahmes, B.; Hale, D.; Hart, P. A.; Kuznetsova, N.; Kyre, S.; Levy, S. L.; Long, O.; Lu, A.; May, J.; Richman, J. D.; Verkerke, W.; Witherell, M.; Yellin, S.; Beringer, J.; DeWitt, J.; Dorfan, D. E.; Eisner, A. M.; Frey, A.; Grillo, A. A.; Grothe, M.; Heusch, C. A.; Johnson, R. P.; Kroeger, W.; Lockman, W. S.; Pulliam, T.; Rowe, W.; Sadrozinski, H.; Schalk, T.; Schmitz, R. E.; Schumm, B. A.; Seiden, A.; Spencer, E. N.; Turri, M.; Walkowiak, W.; Wilder, M.; Williams, D. C.; Chen, E.; Dubois-Felsmann, G. P.; Dvoretskii, A.; Hanson, J. E.; Hitlin, D. G.; Kolomensky, Yu. G.; Metzler, S.; Oyang, J.; Porter, F. C.; Ryd, A.; Samuel, A.; Weaver, M.; Yang, S.; Zhu, R. Y.; Devmal, S.; Geld, T. L.; Jayatilleke, S.; Jayatilleke, S. M.; Mancinelli, G.; Meadows, B. T.; Sokoloff, M. D.; Bloom, P.; Broomer, B.; Erdos, E.; Fahey, S.; Ford, W. T.; Gaede, F.; van Hoek, W. C.; Johnson, D. R.; Michael, A. K.; Nauenberg, U.; Olivas, A.; Park, H.; Rankin, P.; Roy, J.; Sen, S.; Smith, J. G.; Wagner, D. L.; Blouw, J.; Harton, J. L.; Krishnamurthy, M.; Soffer, A.; Toki, W. H.; Warner, D. W.; Wilson, R. J.; Zhang, J.; Brandt, T.; Brose, J.; Dahlinger, G.; Dickopp, M.; Dubitzky, R. S.; Eckstein, P.; Futterschneider, H.; Kocian, M. L.; Krause, R.; Müller-Pfefferkorn, R.; Schubert, K. R.; Schwierz, R.; Spaan, B.; Wilden, L.; Behr, L.; Bernard, D.; Bonneaud, G. R.; Brochard, F.; Cohen-Tanugi, J.; Ferrag, S.; Fouque, G.; Gastaldi, F.; Matricon, P.; Mora de Freitas, P.; Renard, C.; Roussot, E.; T'Jampens, S.; Thiebaux, C.; Vasileiadis, G.; Verderi, M.; Anjomshoaa, A.; Bernet, R.; Di Lodovico, F.; Muheim, F.; Playfer, S.; Swain, J. E.; Falbo, M.; Bozzi, C.; Dittongo, S.; Folegani, M.; Piemontese, L.; Ramusino, A. C.; Treadwell, E.; Anulli, F.; Baldini-Ferroli, R.; Calcaterra, A.; de Sangro, R.; Falciai, D.; Finocchiaro, G.; Patteri, P.; Peruzzi, I. M.; Piccolo, M.; Xie, Y.; Zallo, A.; Bagnasco, S.; Buzzo, A.; Contri, R.; Crosetti, G.; Fabbricatore, P.; Farinon, S.; Lo Vetere, M.; Macri, M.; Minutoli, S.; Monge, M. R.; Musenich, R.; Pallavicini, M.; Parodi, R.; Passaggio, S.; Pastore, F. C.; Patrignani, C.; Pia, M. G.; Priano, C.; Robutti, E.; Santroni, A.; Bartoldus, R.; Dignan, T.; Hamilton, R.; Mallik, U.; Cochran, J.; Crawley, H. B.; Fischer, P. A.; Lamsa, J.; McKay, R.; Meyer, W. T.; Rosenberg, E. I.; Albert, J. N.; Beigbeder, C.; Benkebil, M.; Breton, D.; Cizeron, R.; Du, S.; Grosdidier, G.; Hast, C.; Höcker, A.; Lacker, H. M.; LePeltier, V.; Lutz, A. M.

    2002-02-01

    B AB AR, the detector for the SLAC PEP-II asymmetric e +e - B Factory operating at the ϒ(4 S) resonance, was designed to allow comprehensive studies of CP-violation in B-meson decays. Charged particle tracks are measured in a multi-layer silicon vertex tracker surrounded by a cylindrical wire drift chamber. Electromagnetic showers from electrons and photons are detected in an array of CsI crystals located just inside the solenoidal coil of a superconducting magnet. Muons and neutral hadrons are identified by arrays of resistive plate chambers inserted into gaps in the steel flux return of the magnet. Charged hadrons are identified by d E/d x measurements in the tracking detectors and by a ring-imaging Cherenkov detector surrounding the drift chamber. The trigger, data acquisition and data-monitoring systems, VME- and network-based, are controlled by custom-designed online software. Details of the layout and performance of the detector components and their associated electronics and software are presented.

  16. Ab initio calculations in heterogeneous and homogeneous catalysis: I. Methanol to gasoline with ZSM-5. II. Carbonyl ligand effects on metal-metal bonds

    SciTech Connect

    Miller, A.E.

    1993-01-01

    This thesis is composed of two studies in catalysis. The first is an exploration, using computational techniques, of the mechanism for the first carbon-carbon bond formation in the methanol to gasoline (MTG) reaction. The second is a study of the factors important to the understanding of ligand effects on metal-metal bonds, and in particular, to metal clusters. Three possibilities were considered as ways to activate a carbon in the MTG process prior to formation of C2 or higher hydrocarbons. These were a free radical mechanism, a surface ylide mechanism, and a possible defect site which might lead to steric crowding of CH[sub 2] groups. Although the free radical mechanism was found to be thermodynamically within the parameters of the MTG process, it contained a high transition state. Consideration of the molecules available prior to hydrocarbon build-up and their specific electronic structure, led to the view that the available carbon atoms (methanol, dimethyl ether, etc.) were unlikely to be activated by a free radical intermediate. The surface-stabilized ylide which has been proposed as an intermediate by many was studied to determine if in fact the ylide was stabilized. The total energy of the ylide was compared to that of the naked site on the zeolite and free methylene. Free methylene ranged, depending on the geometry of the ylide, between 50 and 80 kcal more stable. These numbers are qualitatively correct, but more electron correlation would have to be incorporated in the calculation to get an accurate value for the destabilization. Starting from a defect site, two CH[sub 2] groups were each attached to two oxygen atoms. It was thought that two CH[sub 2] groups would take up considerably more space than either than original Al atom or the four hydrogens. Molecular Mechanics calculations showed the zeolite to be sufficiently flexible to prevent crowding of the CH[sub 2]'s.

  17. Study of the effects of metalloid elements (P, C, B) on Fe-based amorphous alloys by ab initio molecular dynamics simulations

    SciTech Connect

    Zhang, Wenbiao; Li, Qiang E-mail: dhm@xju.edu.cn; Duan, Haiming E-mail: dhm@xju.edu.cn

    2015-03-14

    In order to understand the effects of the metalloid elements M (M: P, C, B) on the atomic structure, glass formation ability (GFA) and magnetic properties of Fe-based amorphous alloys, Fe{sub 80}P{sub 13}C{sub 7}, Fe{sub 80}P{sub 14}B{sub 6} and Fe{sub 80}B{sub 14}C{sub 6} amorphous alloys are chosen to study through first-principle simulations in the present work. The atomic structure characteristic of the three amorphous alloys is investigated through the pair distribution functions (PDFs) and Voronoi Polyhedra (VPs) analyses. The PDFs and VPs analyses suggest that the GFA of the three alloys dropped in the order of Fe{sub 80}P{sub 13}C{sub 7}, Fe{sub 80}P{sub 14}B{sub 6}, and Fe{sub 80}B{sub 14}C{sub 6}, which is well consistent with the experimental results. The density of state (DOS) of the three amorphous alloys is calculated to investigate their magnetic properties. Based on the DOS analysis, the average magnetic moment of Fe atom in Fe{sub 80}P{sub 13}C{sub 7} and Fe{sub 80}P{sub 14}B{sub 6} amorphous alloys can be estimated to be 1.71 μ{sub B} and 1.70 μ{sub B}, respectively, which are in acceptable agreement with the experimental results. However, the calculated average magnetic moment of Fe atom in Fe{sub 80}B{sub 14}C{sub 6} amorphous alloy is about 1.62 μ{sub B}, which is far less than the experimental result.

  18. AB042. Implications for differentiation of endogenous stem cells: therapeutic effect from icariside II on a rat model of post-prostatectomy erectile dysfunction

    PubMed Central

    Xu, Yongde; Guan, Ruili; Lei, Hongen; Xin, Zhongcheng

    2016-01-01

    Self-renewal and differentiation of endogenous stem cells (SCs) are essential for adult tissue homoeostasis and intrinsic healing capacity. Here, we hypothesize that penis contains a small population of endogenous SCs which might help rejuvenation of damaged erectile function. In this study, 60 newborn male rats were intraperitoneally injected with 5-ethynyl-2-deoxyuridine (EdU; 50 mg) for the purpose of tracking endogenous SCs. Twelve weeks later, 48 rats underwent bilateral cavernous nerves (CN) injury and were randomized into gavage feeding of solvent (vehicle group) or icariside II (ICAII) (0.5, 1.5 and 4.5 mg per day, respectively). Twelve sham-operated rats received vehicle treatment and served as control. The treatments were continued for 4 weeks followed by a washout period of 72 h. Results showed that ICAII treatment significantly restored erectile function and effectively prevented distortion of normal neural anatomy, smooth muscle atrophy and collagen deposition compared to vehicle group. The numbers of label retaining cells (LRCs) co-expressing EdU and differentiated phenotypes (smooth muscle markerα-SMA or Schwann cell marker S100) were significantly higher in three ICAII-treated groups than those in vehicle group in a dose-dependent manner. In addition, the changing trend of p38 mitogen activated protein kinase (MAPK) activity in the penis between groups was same as that of the number of differentiated LRCs. Together, these results suggest that the underlying mechanisms of ICAII in ameliorating erectile function and pathological changes appear to involve enhanced endogenous SCs differentiation, which might be regulated by p38 MAPK signaling pathway.

  19. MicroRNA-19a/b mediates grape seed procyanidin extract-induced anti-neoplastic effects against lung cancer.

    PubMed

    Mao, Jenny T; Xue, Bingye; Smoake, Jane; Lu, Qing-Yi; Park, Heesung; Henning, Susanne M; Burns, Windie; Bernabei, Alvise; Elashoff, David; Serio, Kenneth J; Massie, Larry

    2016-08-01

    Oncomirs are microRNAs (miRNA) associated with carcinogenesis and malignant transformation. They have emerged as potential molecular targets for anti-cancer therapy. We hypothesize that grape seed procyanidin extract (GSE) exerts antineoplastic effects through modulations of oncomirs and their downstream targets. We found that GSE significantly down-regulated oncomirs miR-19a and -19b in a variety of lung neoplastic cells. GSE also increased mRNA and protein levels of insulin-like growth factor II receptor (IGF-2R) and phosphatase and tensin homolog (PTEN), both predicted targets of miR-19a and -19b. Furthermore, GSE significantly increased PTEN activity and decreased AKT phosphorylation in A549 cells. Transfection of miR-19a and -19b mimics reversed the up-regulations of IGF2R and PTEN gene expression and abrogated the GSE induced anti-proliferative response. Additionally, oral administration of leucoselect phytosome, comprised of standardized grape seed oligomeric procyanidins complexed with soy phospholipids, to athymic nude mice via gavage, significantly down-regulated miR-19a, -19b and the miR-17-92 cluster host gene (MIR17HG) expressions, increased IGF-2R, PTEN, decreased phosphorylated-AKT in A549 xenograft tumors, and markedly inhibited tumor growth. To confirm the absorption of orally administered GSE, plasma procyanidin B1 levels, between 60 and 90 min after gavage of leucoselect phytosome (400 mg/kg), were measured by LC/MS at week 2 and 8 of treatment; the estimated concentration that was associated with 50% growth inhibition (IC50) (1.3 μg/mL) in vitro was much higher than the IC50 (0.032-0.13 μg/ml) observed in vivo. Our findings reveal novel antineoplastic mechanisms by GSE and support the clinical translation of leucoselect phytosome as an anti-neoplastic and chemopreventive agent for lung cancer. PMID:27289489

  20. AB081. Effects of combination therapy of Tamoxifen, L-carnitine and daily PDE5 inhibitors in the Peyronie’s disease

    PubMed Central

    Kang, Jae Il; Park, Tae Yong; Jeong, Hyeong Guk; Park, Jong Jin; Chae, Ji Yun; Kim, Jong Wook; Oh, Mi Mi; Park, Hong Seok; Kim, Je Jong; Moon, Du Geon

    2016-01-01

    Objective This study was designed to evaluate the efficacy of combination therapy of Tamoxifen, L-carnitine and daily PDE5 inhibitors and to compare with Potassium para-aminobenzoate (Potaba) monotherapy in the medical treatment of Peyronie’s disease. Methods From January 2011 to December 2014, a total of 104 patients with Peyronie’s disease enrolled in this study. Sixty-eight patients were treated with Tamoxifen 20 mg and Acetyl L-carnitine 330 mg twice a daily in addition to daily PDE5 inhibitors (Tadalafil 5 mg once daily) combination therapy (Group 1), while thirty-four patients were treated with Potassium para-aminobenzoate 12 g daily (Group 2), Pain on erection, impossibility of intercourse, plaque size, penile curvature and IIEF-5 were assessed. Plaque volume was assessed by penile ultrasonography. Results Both groups showed resolution of pain and intercourse satisfaction after treatment. The pre-treatment plaque sizes of both groups were 17.1±7.2, 17.0±5.0 mm, respectively. After treatment, those parameters significantly reduced to 13.2±5.6, 16.2±5.3 mm. In group 1, combination therapy significantly improved the angle of penile curvature, plaque size, and IIEF (P value <0.05). In group 2, the size of the plaque, penile curvature and IIEF were improved after Potassium para-aminobenzoate monotherapy. However, no significant differences were observed. Conclusion Statistically significant improvement in intercourse satisfaction, plaque size, degree of curvature and IIEF-5 was observed in combination therapy. Combination therapy may be the more effective than Potassium para-aminobenzoate monotherapy in medical treatment of Peyronie’s disease.

  1. AB211. Effect of early chronic low-dose tadalafil administration on erectile dysfunction after cavernous nerve injury in the rat model

    PubMed Central

    Bian, Jun; Liu, Cundong; Yang, Jiankun; Zhou, Qizhao; Sun, Xiangzhou; Deng, Chunhua

    2016-01-01

    Objective To investigate the effect of early chronic tadalafil administration on erectile dysfunction after cavernous nerve (CN) injury in the rat model. Methods Using the CN crush injury model, animals were divided into four groups: no CN injury (sham), bilateral CN injury exposed to either no tadalafil (control) or tadalafil at a dose (2 mg/kg) daily postoperation for 4 weeks, and normal group. At the time point, we assessed erectile function by apomorphine test, measurement of maximum intracavernosal pressure (ICP)/mean arterial pressure (MAP) ratio with major pelvic ganglion (MPG) electrical stimulation. For the histological analyses, the mid-shaft of penis were harvested. Immunohistochemical antibody staining was performed for nNOS and the numbers of nNOS-positive nerve fibers were recorded. Results Penile erection was observed in 50% (6/12) of the rats for (1.13±0.92) times within 30 min in control group, as compared with 0% (0/11) of the rats for (0.00±0.00) times in CN crush group (P<0.05), and 100% (10/10) of the rats for (2.03±0.97) times in sham group (P<0.05), and 100% (10/10) of the rats for (2.36±1.02) times in normal group (P<0.05). No significant differences in ICP/MAP ratio before MPG electrical stimulation in 4 groups (P>0.05), while ICP/MAP ratio after MPG electrical stimulation of control group was significantly higher than that of CN crush group (P<0.05), but significantly lower than that of sham group (P<0.05) and normal group (P<0.05). The numbers of nNOS-positive nerve fibers was significantly larger in control group than in CN crush group (54.11±5.02 vs. 21.34±3.17, P<0.05), but was significantly smaller than that of sham group (76.48±8.24, P<0.05) and normal group (81.09±7.25, P<0.05). Conclusions Early chronic low-dose tadalafil administration on erectile dysfunction after CN injury contributes to restoration of erectile function.

  2. AB171. RNA alternative splicing modulator can effectively increase lymphoblast enzyme activity in patients with cardiac fabry disease caused by IVS4+919G >A mutation

    PubMed Central

    Lu, Yung-Hsiu; Li, Cheng-Fang; Huang, Chun-Kai; Lin, Yu-Ting; Hsu, Ting-Rong; Niu, Dau-Ming

    2015-01-01

    Background In Taiwan, DNA-based newborn screening showed a surprisingly high incidence (1/875 in males and 1/399 in females) of a cardiac fabry mutation (IVS4 + 919G >A). The common cardiac variant fabry mutation, IVS4+919G >A, affects the splicing of GLA RNA by introducing a 57-nucleotide insertion between exons 4 and 5 that contains a stop codon and leads to a truncated protein and inactive enzyme. And this mutation affected males have up to 10% residual enzyme activity and present clinically with late-onset hypertrophic cardiomyopathy. Due to the high cost of enzyme replacement therapy and the large number of patients with this mutation, the development of alternative therapies is essential. Several low-molecular-mass compounds, such as histone deacetylase inhibitors or kinase/phosphatase inhibitors, have been identified as modulators of alternative splicing. It may offer a potential alternative to enzyme replacement therapy. We expect to find out a more economic and effective drug by the detailed study of the mechanism of the small molecule modulators on the IVS4+919G >A mutation for the greater benefits of patients with this mutation. Methods In this study, we used to generate Epstein-Barr virus-transformed lymphoblast cell lines and incubated with different concentrations of three HDIs (sodium butyrate, valproic acid, and trichostatin A) and Amiloride hydrochloride (Amiloride HCl). To identify the respond of these compound, we were monitored the relative amounts of normal and aberrant splice forms by quantitative real-time polymerase chain reaction, the relative amounts of the normal and truncated α-Gal A protein products were analyzed by Western blotting and enzyme activities. Results Western blotting revealed those females heterozygous for the IVS4+919G >A mutation had approximately 50% of the normal level of α-Gal A protein, whereas hemizygous males had approximately 10% of the normal level. The three HDIs were all found to rescue the aberrant RNA

  3. AB115. Effects of target gene expression on ex vivo differentiated mesenchymal stromal cells transfected by lentiviral vector with PDE5 of short hairpin RNA

    PubMed Central

    Xiao, Heng-Jun; Yan, Weixin; Chen, Jun; Gao, Xin; Zhuan, Li; Wang, Tao; Yang, Jun; Liu, Ji-Hong

    2016-01-01

    significantly change among those transfected with PDE5-shRNA (P<0.001). The differentiated rat BM-MSCs were identified to smooth muscle-like cells by immunocytochemistry. Conclusions These results suggest that the lentiviral vector with gene-specific silencing PDE5 of shRNA could effectively transfect #I# rat BM-MSCs. They reveal that the gene-modified rat BM-MSCs with PDE5-shRNA could be successfully induced to differentiate into smooth muscle-like cells in vitro and inhibit the expression of target gene PDE5.

  4. Testing Potential Effects of Maize Expressing the Bacillus thuringiensis Cry1Ab Endotoxin (Bt Maize) on Mycorrhizal Fungal Communities via DNA- and RNA-Based Pyrosequencing and Molecular Fingerprinting

    PubMed Central

    Kuramae, Eiko E.; Hillekens, Remy; de Hollander, Mattias; Kiers, E. Toby; Röling, Wilfred F. M.; Kowalchuk, George A.; van der Heijden, Marcel G. A.

    2012-01-01

    The cultivation of genetically modified (GM) crops has increased significantly over the last decades. However, concerns have been raised that some GM traits may negatively affect beneficial soil biota, such as arbuscular mycorrhizal fungi (AMF), potentially leading to alterations in soil functioning. Here, we test two maize varieties expressing the Bacillus thuringiensis Cry1Ab endotoxin (Bt maize) for their effects on soil AM fungal communities. We target both fungal DNA and RNA, which is new for AM fungi, and we use two strategies as an inclusive and robust way of detecting community differences: (i) 454 pyrosequencing using general fungal rRNA gene-directed primers and (ii) terminal restriction fragment length polymorphism (T-RFLP) profiling using AM fungus-specific markers. Potential GM-induced effects were compared to the normal natural variation of AM fungal communities across 15 different agricultural fields. AM fungi were found to be abundant in the experiment, accounting for 8% and 21% of total recovered DNA- and RNA-derived fungal sequences, respectively, after 104 days of plant growth. RNA- and DNA-based sequence analyses yielded most of the same AM fungal lineages. Our research yielded three major conclusions. First, no consistent differences were detected between AM fungal communities associated with GM plants and non-GM plants. Second, temporal variation in AMF community composition (between two measured time points) was bigger than GM trait-induced variation. Third, natural variation of AMF communities across 15 agricultural fields in The Netherlands, as well as within-field temporal variation, was much higher than GM-induced variation. In conclusion, we found no indication that Bt maize cultivation poses a risk for AMF. PMID:22885748

  5. Testing potential effects of maize expressing the Bacillus thuringiensis Cry1Ab endotoxin (Bt maize) on mycorrhizal fungal communities via DNA- and RNA-based pyrosequencing and molecular fingerprinting.

    PubMed

    Verbruggen, Erik; Kuramae, Eiko E; Hillekens, Remy; de Hollander, Mattias; Kiers, E Toby; Röling, Wilfred F M; Kowalchuk, George A; van der Heijden, Marcel G A

    2012-10-01

    The cultivation of genetically modified (GM) crops has increased significantly over the last decades. However, concerns have been raised that some GM traits may negatively affect beneficial soil biota, such as arbuscular mycorrhizal fungi (AMF), potentially leading to alterations in soil functioning. Here, we test two maize varieties expressing the Bacillus thuringiensis Cry1Ab endotoxin (Bt maize) for their effects on soil AM fungal communities. We target both fungal DNA and RNA, which is new for AM fungi, and we use two strategies as an inclusive and robust way of detecting community differences: (i) 454 pyrosequencing using general fungal rRNA gene-directed primers and (ii) terminal restriction fragment length polymorphism (T-RFLP) profiling using AM fungus-specific markers. Potential GM-induced effects were compared to the normal natural variation of AM fungal communities across 15 different agricultural fields. AM fungi were found to be abundant in the experiment, accounting for 8% and 21% of total recovered DNA- and RNA-derived fungal sequences, respectively, after 104 days of plant growth. RNA- and DNA-based sequence analyses yielded most of the same AM fungal lineages. Our research yielded three major conclusions. First, no consistent differences were detected between AM fungal communities associated with GM plants and non-GM plants. Second, temporal variation in AMF community composition (between two measured time points) was bigger than GM trait-induced variation. Third, natural variation of AMF communities across 15 agricultural fields in The Netherlands, as well as within-field temporal variation, was much higher than GM-induced variation. In conclusion, we found no indication that Bt maize cultivation poses a risk for AMF. PMID:22885748

  6. Collective rotation from ab initio theory

    NASA Astrophysics Data System (ADS)

    Caprio, M. A.; Maris, P.; Vary, J. P.; Smith, R.

    2015-08-01

    Through ab initio approaches in nuclear theory, we may now seek to quantitatively understand the wealth of nuclear collective phenomena starting from the underlying internucleon interactions. No-core configuration interaction (NCCI) calculations for p-shell nuclei give rise to rotational bands, as evidenced by rotational patterns for excitation energies, electromagnetic moments and electromagnetic transitions. In this review, NCCI calculations of 7-9Be are used to illustrate and explore ab initio rotational structure, and the resulting predictions for rotational band properties are compared with experiment. We highlight the robustness of ab initio rotational predictions across different choices for the internucleon interaction.

  7. Stacking stability of MoS2 bilayer: An ab initio study

    NASA Astrophysics Data System (ADS)

    Tao, Peng; Guo, Huai-Hong; Yang, Teng; Zhang, Zhi-Dong

    2014-10-01

    The study of the stacking stability of bilayer MoS2 is essential since a bilayer has exhibited advantages over single layer MoS2 in many aspects for nanoelectronic applications. We explored the relative stability, optimal sliding path between different stacking orders of bilayer MoS2, and (especially) the effect of inter-layer stress, by combining first-principles density functional total energy calculations and the climbing-image nudge-elastic-band (CI-NEB) method. Among five typical stacking orders, which can be categorized into two kinds (I: AA, AB and II: AA', AB', A'B), we found that stacking orders with Mo and S superposing from both layers, such as AA' and AB, is more stable than the others. With smaller computational efforts than potential energy profile searching, we can study the effect of inter-layer stress on the stacking stability. Under isobaric condition, the sliding barrier increases by a few eV/(ucGPa) from AA' to AB', compared to 0.1 eV/(ucGPa) from AB to [AB]. Moreover, we found that interlayer compressive stress can help enhance the transport properties of AA'. This study can help understand why inter-layer stress by dielectric gating materials can be an effective means to improving MoS2 on nanoelectronic applications.

  8. Ab Initio Study of Polonium

    SciTech Connect

    Zabidi, Noriza Ahmad; Kassim, Hasan Abu; Shrivastava, Keshav N.

    2008-05-20

    Polonium is the only element with a simple cubic (sc) crystal structure. Atoms in solid polonium sit at the corners of a simple cubic unit cell and no where else. Polonium has a valence electron configuration 6s{sup 2}6p{sup 4} (Z = 84). The low temperature {alpha}-phase transforms into the rhombohedral (trigonal) {beta} structure at {approx}348 K. The sc {alpha}-Po unit cell constant is a = 3.345 A. The beta form of polonium ({beta}-Po) has the lattice parameters, a{sub R} = 3.359 A and a rhombohedral angle 98 deg. 13'. We have performed an ab initio electronic structure calculation by using the density functional theory. We have performed the calculation with and without spin-orbit (SO) coupling by using both the LDA and the GGA for the exchange-correlations. The k-points in a simple cubic BZ are determined by R (0.5, 0.5, 0.5), {gamma} (0, 0, 0), X (0.5, 0, 0), M (0.5, 0.5, 0) and {gamma} (0, 0, 0). Other directions of k-points are {gamma} (0, 0, 0), X (0.5, 0, 0), R (0.5, 0.5, 0.5) and {gamma} (0, 0, 0). The SO splittings of p states at the {gamma} point in the GGA+SO scheme for {alpha}-Po are 0.04 eV and 0.02 eV while for the {beta}-Po these are 0.03 eV and 0.97 eV. We have also calculated the vibrational spectra for the unit cells in both the structures. We find that exchanging of a Po atom by Pb atom produces several more bands and destabilizes the {beta} phase.

  9. Staphylococcus aureus Biofilms Induce Macrophage Dysfunction Through Leukocidin AB and Alpha-Toxin

    PubMed Central

    Scherr, Tyler D.; Hanke, Mark L.; Huang, Ouwen; James, David B. A.; Horswill, Alexander R.; Bayles, Kenneth W.; Fey, Paul D.; Torres, Victor J.

    2015-01-01

    ABSTRACT The macrophage response to planktonic Staphylococcus aureus involves the induction of proinflammatory microbicidal activity. However, S. aureus biofilms can interfere with these responses in part by polarizing macrophages toward an anti-inflammatory profibrotic phenotype. Here we demonstrate that conditioned medium from mature S. aureus biofilms inhibited macrophage phagocytosis and induced cytotoxicity, suggesting the involvement of a secreted factor(s). Iterative testing found the active factor(s) to be proteinaceous and partially agr-dependent. Quantitative mass spectrometry identified alpha-toxin (Hla) and leukocidin AB (LukAB) as critical molecules secreted by S. aureus biofilms that inhibit murine macrophage phagocytosis and promote cytotoxicity. A role for Hla and LukAB was confirmed by using hla and lukAB mutants, and synergy between the two toxins was demonstrated with a lukAB hla double mutant and verified by complementation. Independent confirmation of the effects of Hla and LukAB on macrophage dysfunction was demonstrated by using an isogenic strain in which Hla was constitutively expressed, an Hla antibody to block toxin activity, and purified LukAB peptide. The importance of Hla and LukAB during S. aureus biofilm formation in vivo was assessed by using a murine orthopedic implant biofilm infection model in which the lukAB hla double mutant displayed significantly lower bacterial burdens and more macrophage infiltrates than each single mutant. Collectively, these findings reveal a critical synergistic role for Hla and LukAB in promoting macrophage dysfunction and facilitating S. aureus biofilm development in vivo. PMID:26307164

  10. High-cadence spectroscopy of M-dwarfs. I. Analysis of systematic effects in HARPS-N line profile measurements on the bright binary GJ 725A+B

    NASA Astrophysics Data System (ADS)

    Berdiñas, Z. M.; Amado, P. J.; Anglada-Escudé, G.; Rodríguez-López, C.; Barnes, J.

    2016-04-01

    Understanding the sources of instrumental systematic noise is a must to improve the design of future spectrographs. In this study, we alternated observations of the well-suited pair of M-stars GJ 725A+B to delve into the sub-night HARPS-N response. Besides the possible presence of a low-mass planet orbiting GJ 725B, our observations reveal changes in the spectral energy distribution (SED) correlated with measurements of the width of the instrumental line profile and, to a lower degree, with the Doppler measurements. To study the origin of these effects, we searched for correlations among several quantities defined and measured on the spectra and on the acquisition images. We find that the changes in apparent SED are very likely related to flux losses at the fibre input. Further tests indicate that such flux losses do not seriously affect the shape of the instrumental point spread function of HARPS-N, but identify an inefficient fitting of the continuum as the most likely source of the systematic variability observed in the FWHM. This index, accounting for the HARPS-N cross-correlation profiles width, is often used to decorrelate Doppler time-series. We show that the Doppler measurement obtained by a parametric least-squares fitting of the spectrum accounting for continuum variability is insensitive to changes in the slope of the SED, suggesting that forward modeling techniques to measure moments of the line profile are the optimal way to achieve higher accuracy. Remaining residual variability at ˜1 m/s suggests that for M-stars Doppler surveys the current noise floor still has an instrumental origin.

  11. Ab initio molecular orbital study of substituent effects in vaska type complexes (trans-IrL{sub 2}(CO)X): Electron affinities, ionization potentials, carbonyl stretch frequencies, and the thermodynamics of H{sub 2} dissociative addition

    SciTech Connect

    Abu-Hasanayn, F.; Goldman, A.S.; Krogh-Jespersen, K.

    1994-10-26

    Ab initio electronic structure calculations are used to study substituent effects in Vaska-type complexes, trans-IrL{sub 2}(CO)X (1-X) (X = F, Cl, Br, I, CN, H, CH{sub 3}, SiH{sub 3}, OH, and SH; L = PH{sub 3}). Both the electron affinity and the ionization potential of 1-X are computed to increase upon descending the halogen series of complexes, which indicates, surprisingly, that the complexes with more electronegative halogens are more difficult to reduce and easier to oxidize. The computed electron affinity trend is consistent with the half-wave reduction potential trend known for 1-X (L = PPh{sub 3}; X = F, Cl, Br, and I). Computed carbonyl stretch frequencies for 1-X are greater than experimental values (L = PPh{sub 3}), but observed trends are well reproduced. The redox and spectroscopic trends are discussed in terms of the substituent effects on the electronic structure of 1-X, particularly as revealed in the molecular orbital energy level diagrams of these complexes. The reaction energy for H{sub 2} addition to 1-X, leading to the cis,trans-(H){sub 2}IrL{sub 2}(CO)X (2-X) product, has been computed. After electron correlation effects are included (MP4(SDTQ)), the reaction enthalpy computed for 1-CI is {minus}18.4 kcal/mol (L = PH{sub 3}) as compared to a reported experimental value of {minus}14 kcal/mol (L = PPh{sub 3}). Compared with available experimental data, the electronic effects of L(L = PH{sub 3}, NH{sub 3}, or AsH{sub 3}) and X on the thermodynamics of the H{sub 2} addition reaction are accurately reproduced by the model calculations at all levels of theory (HF and MPn). Formation of the hypothetical products cis,trans- and trans,trans-(H){sub 2}IrL{sub 2}(CO)X(2-X and 3-X) (X = BH{sub 2}, NH{sub 2}, and PH{sub 2}) is used to demonstrate that {pi}-acceptor substituents promote the H{sub 2} addition reaction to 1-X while {pi}-donor substituents disfavor addition.

  12. Effect of seed blends and soil-insecticide on western and northern corn rootworm emergence from mCry3A + eCry3.1Ab Bt maize

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Blended seed mixtures containing various ratios of transgenic Bt maize expressing the mCry3A + eCry3.1Ab proteins and non-Bt maize (near-isoline maize) were deployed alone and in combination with a soil applied insecticide (Force CS) to evaluate the survivorship of the western corn rootworm, Diabrot...

  13. Heats of Segregation of BCC Binaries from ab Initio and Quantum Approximate Calculations

    NASA Technical Reports Server (NTRS)

    Good, Brian S.

    2004-01-01

    We compare dilute-limit heats of segregation for selected BCC transition metal binaries computed using ab initio and quantum approximate energy methods. Ab initio calculations are carried out using the CASTEP plane-wave pseudopotential computer code, while quantum approximate results are computed using the Bozzolo-Ferrante-Smith (BFS) method with the most recent LMTO-based parameters. Quantum approximate segregation energies are computed with and without atomistic relaxation, while the ab initio calculations are performed without relaxation. Results are discussed within the context of a segregation model driven by strain and bond-breaking effects. We compare our results with full-potential quantum calculations and with available experimental results.

  14. Exciton states and optical properties of carbon nanotubes.

    PubMed

    Ajiki, Hiroshi

    2012-12-01

    Exciton states and related optical properties of a single-walled carbon nanotube are reviewed, primarily from a theoretical viewpoint. The energies and wavefunctions of excitons are discussed using a screened Hartree-Fock approximation with an effective-mass or k·p approximation. The close relationship between a long-range electron-hole exchange interaction and a depolarization effect is clarified. I discuss optical properties including the radiative lifetime of excitons, absorption spectra and radiation force. To describe these properties in a unified scheme, a self-consistent method is introduced for calculating the scattering light and induced current density due to excitons. I also briefly review experimental results on the Aharonov-Bohm effect in excitons and quasi-dark excitons excited by light polarized perpendicular to the tube axis. PMID:23139202

  15. Magneto Transport of Graphene Monolayer with Antidot Arrays

    NASA Astrophysics Data System (ADS)

    Wang, Lei; Yin, Ming; Datta, Timir; Mbamalu, Godwin; Alameri, Dheyaa

    Graphene has a significant potential for electronics application as well as in high precision resistive metrological standard. Here we report magneto transport studies of monolayer graphene with antidot in hexagonal arrays on SiO2/Si substrate. The choice of antidot array was motivated by the potential to enhance quantum interference effect amongst charge carriers. The graphene-antidot arrays were fabricated by electron beam lithography followed by reactive ion etching. In our samples the dc magnetic field (B) was applied continuously up to 18 Tesla while the measurement temperature (T) was held steady at desired set points, ranging from 200 mK to 20 K. The effect of nanoarrays on the temperature and field dependence of the electrical properties (MR) and quantum hall effect with particular attention to Aharonov-Bohm oscillations will be reported.

  16. Ab initio two-component Ehrenfest dynamics

    NASA Astrophysics Data System (ADS)

    Ding, Feizhi; Goings, Joshua J.; Liu, Hongbin; Lingerfelt, David B.; Li, Xiaosong

    2015-09-01

    We present an ab initio two-component Ehrenfest-based mixed quantum/classical molecular dynamics method to describe the effect of nuclear motion on the electron spin dynamics (and vice versa) in molecular systems. The two-component time-dependent non-collinear density functional theory is used for the propagation of spin-polarized electrons while the nuclei are treated classically. We use a three-time-step algorithm for the numerical integration of the coupled equations of motion, namely, the velocity Verlet for nuclear motion, the nuclear-position-dependent midpoint Fock update, and the modified midpoint and unitary transformation method for electronic propagation. As a test case, the method is applied to the dissociation of H2 and O2. In contrast to conventional Ehrenfest dynamics, this two-component approach provides a first principles description of the dynamics of non-collinear (e.g., spin-frustrated) magnetic materials, as well as the proper description of spin-state crossover, spin-rotation, and spin-flip dynamics by relaxing the constraint on spin configuration. This method also holds potential for applications to spin transport in molecular or even nanoscale magnetic devices.

  17. Ab initio two-component Ehrenfest dynamics

    SciTech Connect

    Ding, Feizhi; Goings, Joshua J.; Liu, Hongbin; Lingerfelt, David B.; Li, Xiaosong

    2015-09-21

    We present an ab initio two-component Ehrenfest-based mixed quantum/classical molecular dynamics method to describe the effect of nuclear motion on the electron spin dynamics (and vice versa) in molecular systems. The two-component time-dependent non-collinear density functional theory is used for the propagation of spin-polarized electrons while the nuclei are treated classically. We use a three-time-step algorithm for the numerical integration of the coupled equations of motion, namely, the velocity Verlet for nuclear motion, the nuclear-position-dependent midpoint Fock update, and the modified midpoint and unitary transformation method for electronic propagation. As a test case, the method is applied to the dissociation of H{sub 2} and O{sub 2}. In contrast to conventional Ehrenfest dynamics, this two-component approach provides a first principles description of the dynamics of non-collinear (e.g., spin-frustrated) magnetic materials, as well as the proper description of spin-state crossover, spin-rotation, and spin-flip dynamics by relaxing the constraint on spin configuration. This method also holds potential for applications to spin transport in molecular or even nanoscale magnetic devices.

  18. IL-12 enhances the natural killer cell cytokine response to Ab-coated tumor cells.

    PubMed

    Parihar, Robin; Dierksheide, Julie; Hu, Yan; Carson, William E

    2002-10-01

    The anti-tumor activity of recombinant mAb's directed against tumor cell growth receptors has generally been considered to result from direct antiproliferative effects, the induction of apoptosis, or possibly Ab-dependent cellular cytotoxicity mediated against tumor targets. However, it remains unclear to what degree these mechanisms actually aid in the clearance of Ab-coated tumor cells in vivo. We show here that NK cells secrete a distinct profile of potent immunostimulatory cytokines in response to dual stimulation with Ab-coated tumor cells and IL-12. This response could not be duplicated by costimulation with other ILs and was significantly enhanced in the presence of monocytes. Cytokine production was dependent upon synergistic signals mediated by the activating receptor for the Fc portion of IgG (FcgammaRIII) and the IL-12 receptor expressed on NK cells. Coadministration of Ab-coated tumor cells and IL-12 to BALB/c mice resulted in enhanced circulating levels of NK cell-derived cytokines with the capacity to augment anti-tumor immunity. These findings suggest that, in addition to mediating cellular cytotoxicity and apoptosis, the anti-tumor activity of mAb's might also result from activation of a potent cytokine secretion program within immune effectors capable of recognizing mAb-coated targets. PMID:12370276

  19. High Yield Chemical Vapor Deposition Growth of High Quality Large-Area AB Stacked Bilayer Graphene

    PubMed Central

    Liu, Lixin; Zhou, Hailong; Cheng, Rui; Yu, Woo Jong; Liu, Yuan; Chen, Yu; Shaw, Jonathan; Zhong, Xing; Huang, Yu; Duan, Xiangfeng

    2012-01-01

    Bernal stacked (AB stacked) bilayer graphene is of significant interest for functional electronic and photonic devices due to the feasibility to continuously tune its band gap with a vertical electrical field. Mechanical exfoliation can be used to produce AB stacked bilayer graphene flakes but typically with the sizes limited to a few micrometers. Chemical vapor deposition (CVD) has been recently explored for the synthesis of bilayer graphene but usually with limited coverage and a mixture of AB and randomly stacked structures. Herein we report a rational approach to produce large-area high quality AB stacked bilayer graphene. We show that the self-limiting effect of graphene growth on Cu foil can be broken by using a high H2/CH4 ratio in a low pressure CVD process to enable the continued growth of bilayer graphene. A high temperature and low pressure nucleation step is found to be critical for the formation of bilayer graphene nuclei with high AB stacking ratio. A rational design of a two-step CVD process is developed for the growth of bilayer graphene with high AB stacking ratio (up to 90 %) and high coverage (up to 99 %). The electrical transport studies demonstrated that devices made of the as-grown bilayer graphene exhibit typical characteristics of AB stacked bilayer graphene with the highest carrier mobility exceeding 4,000 cm2/V·s at room temperature, comparable to that of the exfoliated bilayer graphene. PMID:22906199

  20. Heat shock protein 90AB1 and hyperthermia rescue infectivity of HIV with defective cores.

    PubMed

    Joshi, Pheroze; Sloan, Barbara; Torbett, Bruce E; Stoddart, Cheryl A

    2013-02-01

    We previously showed that reduced infectivity of HIV with incompletely processed capsid-spacer protein 1 (CA-SP1) is rescued by cellular activation or increased expression of HSP90AB1, a member of the cytosolic heat shock protein 90 family. Here we show that HSP90AB1 is present in HIV virions and that HSP90AB1, but not nonfunctional mutated HSP90AB1(E42A+D88A), restores infectivity to HIV with mutations in CA that alter core stability. Further, the CA mutants were hypersensitive to pharmacological inhibition of HSP90AB1. In agreement with Roesch et al. (2012), we found that culturing HIV at 39.5°C enhanced viral infectivity up to 30-fold in human peripheral blood mononuclear cells (p=0.002) and rescued CA-mutant infectivity in nonactivated cells, concurrent with elevated expression of HSP90AB1 during hyperthermia. In sum, the transdominant effect of HSP90AB1 on CA-mutant HIV infectivity suggests a potential role for this class of cellular chaperones in HIV core stability and uncoating. PMID:23200770

  1. Ab Initio Calculations Of Light-Ion Reactions

    SciTech Connect

    Navratil, P; Quaglioni, S; Roth, R; Horiuchi, W

    2012-03-12

    The exact treatment of nuclei starting from the constituent nucleons and the fundamental interactions among them has been a long-standing goal in nuclear physics. In addition to the complex nature of nuclear forces, one faces the quantum-mechanical many-nucleon problem governed by an interplay between bound and continuum states. In recent years, significant progress has been made in ab initio nuclear structure and reaction calculations based on input from QCD employing Hamiltonians constructed within chiral effective field theory. In this contribution, we present one of such promising techniques capable of describing simultaneously both bound and scattering states in light nuclei. By combining the resonating-group method (RGM) with the ab initio no-core shell model (NCSM), we complement a microscopic cluster approach with the use of realistic interactions and a microscopic and consistent description of the clusters. We discuss applications to light nuclei scattering, radiative capture and fusion reactions.

  2. Is Quantum Mechanics Incompatible with Newton's First Law?

    NASA Astrophysics Data System (ADS)

    Rabinowitz, Mario

    2008-04-01

    Quantum mechanics (QM) clearly violates Newton’s First Law of Motion (NFLM) in the quantum domain for one of the simplest problems, yielding an effect in a force-free region much like the Aharonov-Bohm effect. In addition, there is an incompatibility between the predictions of QM in the classical limit, and that of classical mechanics (CM) with respect to NFLM. A general argument is made that such a disparity may be found commonly for a wide variety of quantum predictions in the classical limit. Alternatives to the Schrödinger equation are considered that might avoid this problem. The meaning of the classical limit is examined. Critical views regarding QM by Schrödinger, Bohm, Bell, Clauser, and others are presented to provide a more complete perspective.

  3. Gauge field optics with anisotropic media.

    PubMed

    Liu, Fu; Li, Jensen

    2015-03-13

    By considering gauge transformations on the macroscopic Maxwell's equations, a two-dimensional gauge field, with its pseudomagnetic field in the real space, is identified as tilted anisotropy in the constitutive parameters. We show that the optical spin Hall effect with broadband response and one-way edge states become possible simply by using anisotropic media. The proposed gauge field also allows us to obtain unidirectional propagation for a particular pseudospin based on the Aharonov-Bohm effect. Our approach will be useful in spoof magneto-optics with arbitrary magnetic fields mimicked by metamaterials with subwavelength unit cells. It also serves as a generic way to design polarization-dependent devices. PMID:25815934

  4. Confined electronic states and their modulations in graphene nanorings

    NASA Astrophysics Data System (ADS)

    Zhu, Jia-Lin; Wang, Xingyuan; Yang, Ning

    2012-09-01

    Confined electronic states in quantum rings formed by spatially modulated finite Dirac gap (FDGQR) in graphene are systematically studied by series-expansion method, and are compared with those in infinite-mass-boundary and one-dimensional quantum rings. The shape-size effect of FDGQR is illustrated to be distinct from that in graphene quantum dots. The Aharonov-Bohm effect in FDGQR is clearly shown by the energy spectrum and the optical-transition probabilities. The FDGQR coupled with the electrostatic-potential induced nanoring is found useful for modulating the Dirac electronic states and the optical-transition probabilities. These results may help us to understand and to control the quantum behaviors of confined electronic states in graphene.

  5. Theory of quadruple plasmon in doped carbon nanotubes

    NASA Astrophysics Data System (ADS)

    Sasaki, Ken-Ichi; Murakami, Shuichi

    A single-wall carbon nanotube possesses two different types of plasmons specified by wavenumbers in the azimuthal and axial directions. In this presentation we show that the azimuthal plasmons consist of underdamped oscillations forming electric dipoles inside a nanotube and overdamped oscillations forming magnetic dipoles. These, originating from the surface plasmons of graphene, are of prime importance in the optical properties of doped ''metallic'' tubes, such as depolarization effect and relaxation of photo-excited carriers. The axial plasmons also consist of underdamped and overdamped oscillations which are inherent in the cylindrical waveguide-structures of nanotubes and relevant to optics and transport. We discuss the exact configurations of the electromagnetic fields in connection with Aharonov-Bohm effect and point out a possibility of the generation of transient energy band gaps in metallic nanotubes.

  6. Light from cosmic strings

    SciTech Connect

    Steer, Daniele A.; Vachaspati, Tanmay

    2011-02-15

    The time-dependent metric of a cosmic string leads to an effective interaction between the string and photons--the ''gravitational Aharonov-Bohm'' effect--and causes cosmic strings to emit light. We evaluate the radiation of pairs of photons from cosmic strings and find that the emission from cusps, kinks and kink-kink collisions occurs with a flat spectrum at all frequencies up to the string scale. Further, cusps emit a beam of photons, kinks emit along a curve, and the emission at a kink-kink collision is in all directions. The emission of light from cosmic strings could provide an important new observational signature of cosmic strings that is within reach of current experiments for a range of string tensions.

  7. Dynamical features of interference phenomena in the presence of entanglement

    SciTech Connect

    Kaufherr, T.; Aharonov, Y.; Nussinov, S.; Popescu, S.; Tollaksen, J.

    2011-05-15

    A strongly interacting, and entangling, heavy nonrecoiling external particle effects a significant change of the environment. Described locally, the corresponding entanglement event is a generalized electric Aharonov-Bohm effect, which differs from the original one in a crucial way. We propose a gedanken interference experiment. The predicted shift of the interference pattern is due to a self-induced or ''private'' potential difference experienced while the particle is in vacuum. We show that all nontrivial Born-Oppenheimer potentials are ''private'' potentials. We apply the Born-Oppenheimer approximation to interference states. Using our approach, we calculate the relative phase of the external heavy particle as well as its uncertainty throughout an interference experiment or entanglement event. We thus complement the Born-Oppenheimer approximation for interference states.

  8. The end of a myth—Bt (Cry1Ab) maize does not harm green lacewings

    PubMed Central

    Romeis, Jörg; Meissle, Michael; Naranjo, Steven E.; Li, Yunhe; Bigler, Franz

    2014-01-01

    A concern with Bt-transgenic insect-resistant plants is their potential to harm non-target organisms. Early studies reported that Cry1Ab-producing Bt maize and purified Cry1Ab harmed larvae of the green lacewing, Chrysoperla carnea. Although these effects could not be confirmed in subsequent studies, some authors still refer to them as evidence that Bt maize harms beneficial species. We provide a comprehensive review of the studies evaluating the effects of Bt (Cry1Ab) maize on C. carnea. The evidence indicates that this important predator is not affected by Bt maize or by the produced Cry1Ab protein. We discuss how conceptual models can assist environmental risk assessments, and we emphasize the importance of robust and reproducible studies. PMID:25161661

  9. Ab initio electronic properties of dual phosphorus monolayers in silicon

    PubMed Central

    2014-01-01

    In the midst of the epitaxial circuitry revolution in silicon technology, we look ahead to the next paradigm shift: effective use of the third dimension - in particular, its combination with epitaxial technology. We perform ab initio calculations of atomically thin epitaxial bilayers in silicon, investigating the fundamental electronic properties of monolayer pairs. Quantitative band splittings and the electronic density are presented, along with effects of the layers’ relative alignment and comments on disordered systems, and for the first time, the effective electronic widths of such device components are calculated. PMID:25246862

  10. Ab-Initio Shell Model with a Core

    SciTech Connect

    Lisetskiy, A F; Barrett, B R; Kruse, M; Navratil, P; Stetcu, I; Vary, J P

    2008-06-04

    We construct effective 2- and 3-body Hamiltonians for the p-shell by performing 12{h_bar}{Omega} ab initio no-core shell model (NCSM) calculations for A=6 and 7 nuclei and explicitly projecting the many-body Hamiltonians onto the 0{h_bar}{Omega} space. We then separate these effective Hamiltonians into 0-, 1- and 2-body contributions (also 3-body for A=7) and analyze the systematic behavior of these different parts as a function of the mass number A and size of the NCSM basis space. The role of effective 3- and higher-body interactions for A > 6 is investigated and discussed.

  11. Alternative Expression for the Electromagnetic Lagrangian

    NASA Astrophysics Data System (ADS)

    Saldanha, Pablo L.

    2016-06-01

    We reintroduce an alternative expression for the Lagrangian density that governs the interaction of a charged particle with external electromagnetic fields, proposed by Livens about one century ago. This Lagrangian is written in terms of the local superposition of the particle fields with the applied electromagnetic fields, not in terms of the particle charge and of the electromagnetic potentials as is usual. Here, we show that the total Lagrangian for a set of charged particles assumes a simple elegant form with the alternative formulation, giving an aesthetic support for it. We also show that the alternative Lagrangian is equivalent to the traditional one in their domain of validity and that it provides an interesting description of the Aharonov-Bohm effect.

  12. Reprint of : Flux sensitivity of quantum spin Hall rings

    NASA Astrophysics Data System (ADS)

    Crépin, F.; Trauzettel, B.

    2016-08-01

    We analyze the periodicity of persistent currents in quantum spin Hall loops, partly covered with an s-wave superconductor, in the presence of a flux tube. Much like in normal (non-helical) metals, the periodicity of the single-particle spectrum goes from Φ0 = h / e to Φ0 / 2 as the length of the superconductor is increased past the coherence length of the superconductor. We further analyze the periodicity of the persistent current, which is a many-body effect. Interestingly, time reversal symmetry and parity conservation can significantly change the period. We find a 2Φ0-periodic persistent current in two distinct regimes, where one corresponds to a Josephson junction and the other one to an Aharonov-Bohm setup.

  13. Flux sensitivity of quantum spin Hall rings

    NASA Astrophysics Data System (ADS)

    Crépin, F.; Trauzettel, B.

    2016-01-01

    We analyze the periodicity of persistent currents in quantum spin Hall loops, partly covered with an s-wave superconductor, in the presence of a flux tube. Much like in normal (non-helical) metals, the periodicity of the single-particle spectrum goes from Φ0 = h / e to Φ0 / 2 as the length of the superconductor is increased past the coherence length of the superconductor. We further analyze the periodicity of the persistent current, which is a many-body effect. Interestingly, time reversal symmetry and parity conservation can significantly change the period. We find a 2Φ0-periodic persistent current in two distinct regimes, where one corresponds to a Josephson junction and the other one to an Aharonov-Bohm setup.

  14. Realization of the Hofstadter Hamiltonian with ultracold atoms in optical lattices.

    PubMed

    Aidelsburger, M; Atala, M; Lohse, M; Barreiro, J T; Paredes, B; Bloch, I

    2013-11-01

    We demonstrate the experimental implementation of an optical lattice that allows for the generation of large homogeneous and tunable artificial magnetic fields with ultracold atoms. Using laser-assisted tunneling in a tilted optical potential, we engineer spatially dependent complex tunneling amplitudes. Thereby, atoms hopping in the lattice accumulate a phase shift equivalent to the Aharonov-Bohm phase of charged particles in a magnetic field. We determine the local distribution of fluxes through the observation of cyclotron orbits of the atoms on lattice plaquettes, showing that the system is described by the Hofstadter model. Furthermore, we show that for two atomic spin states with opposite magnetic moments, our system naturally realizes the time-reversal-symmetric Hamiltonian underlying the quantum spin Hall effect; i.e., two different spin components experience opposite directions of the magnetic field. PMID:24237530

  15. Transport properties of two finite armchair graphene nanoribbons.

    PubMed

    Rosales, Luis; González, Jhon W

    2013-01-01

    : In this work, we present a theoretical study of the transport properties of two finite and parallel armchair graphene nanoribbons connected to two semi-infinite leads of the same material. Using a single Π-band tight binding Hamiltonian and based on Green's function formalisms within a real space renormalization techniques, we have calculated the density of states and the conductance of these systems considering the effects of the geometric confinement and the presence of a uniform magnetic field applied perpendicularly to the heterostructure. Our results exhibit a resonant tunneling behaviour and periodic modulations of the transport properties as a function of the geometry of the considered conductors and as a function of the magnetic flux that crosses the heterostructure. We have observed Aharonov-Bohm type of interference representing by periodic metal-semiconductor transitions in the DOS and conductance curves of the nanostructures. PMID:23279756

  16. Aharonov-Anandan quantum phases and Landau quantization associated with a magnetic quadrupole moment

    NASA Astrophysics Data System (ADS)

    Fonseca, I. C.; Bakke, K.

    2015-12-01

    The arising of geometric quantum phases in the wave function of a moving particle possessing a magnetic quadrupole moment is investigated. It is shown that an Aharonov-Anandan quantum phase (Aharonov and Anandan, 1987) can be obtained in the quantum dynamics of a moving particle with a magnetic quadrupole moment. In particular, it is obtained as an analogue of the scalar Aharonov-Bohm effect for a neutral particle (Anandan, 1989). Besides, by confining the quantum particle to a hard-wall confining potential, the dependence of the energy levels on the geometric quantum phase is discussed and, as a consequence, persistent currents can arise from this dependence. Finally, an analogue of the Landau quantization is discussed.

  17. Topological properties of linear circuit lattices.

    PubMed

    Albert, Victor V; Glazman, Leonid I; Jiang, Liang

    2015-05-01

    Motivated by the topologically insulating circuit of capacitors and inductors proposed and tested by Jia et al. [arXiv:1309.0878], we present a related circuit with fewer elements per site. The normal mode frequency matrix of our circuit is unitarily equivalent to the hopping matrix of a quantum spin Hall insulator, and we identify perturbations that do not backscatter the circuit's edge modes. The idea behind these models is generalized, providing a platform to simulate tunable and locally accessible lattices with arbitrary complex spin-dependent hopping of any range. A simulation of a non-Abelian Aharonov-Bohm effect using such linear circuit designs is discussed. PMID:25978235

  18. Geometric diffusion of quantum trajectories.

    PubMed

    Yang, Fan; Liu, Ren-Bao

    2015-01-01

    A quantum object can acquire a geometric phase (such as Berry phases and Aharonov-Bohm phases) when evolving along a path in a parameter space with non-trivial gauge structures. Inherent to quantum evolutions of wavepackets, quantum diffusion occurs along quantum trajectories. Here we show that quantum diffusion can also be geometric as characterized by the imaginary part of a geometric phase. The geometric quantum diffusion results from interference between different instantaneous eigenstate pathways which have different geometric phases during the adiabatic evolution. As a specific example, we study the quantum trajectories of optically excited electron-hole pairs in time-reversal symmetric insulators, driven by an elliptically polarized terahertz field. The imaginary geometric phase manifests itself as elliptical polarization in the terahertz sideband generation. The geometric quantum diffusion adds a new dimension to geometric phases and may have applications in many fields of physics, e.g., transport in topological insulators and novel electro-optical effects. PMID:26178745

  19. Transport properties of two finite armchair graphene nanoribbons

    PubMed Central

    2013-01-01

    In this work, we present a theoretical study of the transport properties of two finite and parallel armchair graphene nanoribbons connected to two semi-infinite leads of the same material. Using a single Π-band tight binding Hamiltonian and based on Green’s function formalisms within a real space renormalization techniques, we have calculated the density of states and the conductance of these systems considering the effects of the geometric confinement and the presence of a uniform magnetic field applied perpendicularly to the heterostructure. Our results exhibit a resonant tunneling behaviour and periodic modulations of the transport properties as a function of the geometry of the considered conductors and as a function of the magnetic flux that crosses the heterostructure. We have observed Aharonov-Bohm type of interference representing by periodic metal-semiconductor transitions in the DOS and conductance curves of the nanostructures. PMID:23279756

  20. Dephasing in (Ga,Mn)As Nanowires & Rings

    NASA Astrophysics Data System (ADS)

    Weiss, Dieter

    2007-03-01

    Quantum correction to the conductivity of ferromagnetic semiconductors are thus far largely unexplored. But to understand quantum mechanical transport the knowledge of basic material properties like phase coherence length and corresponding dephasing mechanism are indispensable ingredients. The lack of observable quantum phenomena prevented experimental access to these quantities so far. Here we report on the observation of universal conductance fluctuations in ferromagnetic (Ga,Mn)As. The analysis of the length and temperature dependence of the fluctuations in one-dimensional wires reveals a 1/T dependence of the dephasing time. The measurement of the Aharonov-Bohm effect in nanorings as well as a weak localization correction to the conductivity, observed in arrays of wires, are in good agreement with the results obtained from the conductance fluctuations.