WorldWideScience

Sample records for two-electron repulsion energies

  1. Explicit energy density functional for the Crandall two-electron model atom with harmonic confinement and inverse square law inter-particle repulsion

    Energy Technology Data Exchange (ETDEWEB)

    Amovilli, C., E-mail: amovilli@dcci.unipi.it [Dipartimento di Chimica e Chimica Industriale, Università di Pisa, Via Risorgimento 35, 56126 Pisa (Italy); March, N.H. [Department of Physics, University of Antwerp, Antwerp (Belgium); University of Oxford, Oxford (United Kingdom)

    2014-05-01

    Though density functional theory is already developed in useful practical numerical forms, no explicit simple ground-state energy density functional exists. Here, towards establishing such a theory, we present the ground-state energy of the Crandall et al.'s two-electron spin-compensated model atom in terms of ∇{sup 2}ρ(r)/ρ(r) evaluated at r=0, where ρ(r) is the electron density.

  2. Explicit energy density functional for the Crandall two-electron model atom with harmonic confinement and inverse square law inter-particle repulsion

    Science.gov (United States)

    Amovilli, C.; March, N. H.

    2014-05-01

    Though density functional theory is already developed in useful practical numerical forms, no explicit simple ground-state energy density functional exists. Here, towards establishing such a theory, we present the ground-state energy of the Crandall et al.'s two-electron spin-compensated model atom in terms of ∇2ρ(r)/ρ(r) evaluated at r=0, where ρ(r) is the electron density.

  3. Atomic-batched tensor decomposed two-electron repulsion integrals

    Science.gov (United States)

    Schmitz, Gunnar; Madsen, Niels Kristian; Christiansen, Ove

    2017-04-01

    We present a new integral format for 4-index electron repulsion integrals, in which several strategies like the Resolution-of-the-Identity (RI) approximation and other more general tensor-decomposition techniques are combined with an atomic batching scheme. The 3-index RI integral tensor is divided into sub-tensors defined by atom pairs on which we perform an accelerated decomposition to the canonical product (CP) format. In a first step, the RI integrals are decomposed to a high-rank CP-like format by repeated singular value decompositions followed by a rank reduction, which uses a Tucker decomposition as an intermediate step to lower the prefactor of the algorithm. After decomposing the RI sub-tensors (within the Coulomb metric), they can be reassembled to the full decomposed tensor (RC approach) or the atomic batched format can be maintained (ABC approach). In the first case, the integrals are very similar to the well-known tensor hypercontraction integral format, which gained some attraction in recent years since it allows for quartic scaling implementations of MP2 and some coupled cluster methods. On the MP2 level, the RC and ABC approaches are compared concerning efficiency and storage requirements. Furthermore, the overall accuracy of this approach is assessed. Initial test calculations show a good accuracy and that it is not limited to small systems.

  4. Fast calculation of two-electron-repulsion integrals: a numerical approach

    CERN Document Server

    Lopes, Pedro E M

    2016-01-01

    An alternative methodology to evaluate two-electron-repulsion integrals based on numerical approximation is proposed. Computational chemistry has branched into two major fields with methodologies based on quantum mechanics and classical force fields. However, there are significant shadowy areas not covered by any of the available methods. Many relevant systems are often too big for traditional quantum chemical methods while being chemically too complex for classical force fields. Examples include systems in nanomedicine, studies of metalloproteins, etc. There is an urgent need to develop fast quantum chemical methods able to study large and complex systems. This work is a proof-of-concept on the numerical techniques required to develop accurate and computationally efficient algorithms for the fast calculation of electron-repulsion integrals, one of the most significant bottlenecks in the extension of quantum chemistry to large systems. All concepts and calculations were developed for the three-center integral...

  5. Energy Analysis and law of universal repulsion

    Science.gov (United States)

    Han, Yongquan

    2012-03-01

    My understanding of energy is as follows: energy is invisible; for this reason, from this perspective it is more accurate to define energy as dark energy. Actually, energy must depend on its carrier. If the carrier is visible, the energy is visible; if the carrier is invisible, the energy is invisible. However, energy does exist, for motion is the everlasting theme. Law of universal repulsion ------All objects in the universe repel each other. Repulsion between two objects is directly proportional to the external energy (mv^2) of their relative motion and indirectly proportional to their relative motion radius (one object is in relative rest, while the other one is in relative motion). Application examples: Suppose a man whose mass is100 kg, runs on the earth at a speed of 10 meters per second. The radius of the earth is 637100 meters. The repulsion between the earth and the man is: F=mv^2/r=0.00157N; if his speed reaches the first cosmic speed ( 7.9 km per second ), then calculate: F=mv^2/r=980N, just overcome the gravity of the earth.

  6. Repulsive gravity model for dark energy

    CERN Document Server

    Hohmann, Manuel

    2010-01-01

    We construct a multimetric gravity theory containing N >= 3 copies of standard model matter and a corresponding number of metrics. In the Newtonian limit, this theory generates attractive gravitational forces within each matter sector, and repulsive forces of the same strength between matter from different sectors. This result demonstrates that the recently proven no-go theorem that forbids gravity theories of this type in N = 2 cannot be extended beyond the bimetric case. We apply our theory to cosmology and show that the repulsion between different types of matter may induce the observed accelerating expansion of the universe. In this way dark energy can be explained simply by dark copies of the well-understood standard model.

  7. Repulsive gravity model for dark energy

    Science.gov (United States)

    Hohmann, Manuel; Wohlfarth, Mattias N. R.

    2010-05-01

    We construct a multimetric gravity theory containing N≥3 copies of standard model matter and a corresponding number of metrics. In the Newtonian limit, this theory generates attractive gravitational forces within each matter sector and repulsive forces of the same strength between matter from different sectors. This result demonstrates that the recently proven no-go theorem that forbids gravity theories of this type in N=2 cannot be extended beyond the bimetric case. We apply our theory to cosmology and show that the repulsion between different types of matter may induce the observed accelerating expansion of the universe. In this way dark energy can be explained simply by dark copies of the well-understood standard model.

  8. Attraction-repulsion coupled and energy conserved universe

    CERN Document Server

    Li, Ti-Pei

    2011-01-01

    The discovery of an accelerating cosmic expansion rate implies that, in addition to the attractive gravity of matter, there exist in our universe some other form of energy (dark energy or cosmological constant) producing a repulsive force. The natural interpretation of dark energy is the vacuum energy. However, the density of vacuum energy expected by the quantum field theory is 120 orders of magnitude larger than what allowed by cosmological observations, which is called the cosmological constant problem and remains one of the most significant unsolved problems in fundamental physics. Here we show that the huge discrepancy between theoretical expectation and observational data can be resolved by assuming that our universe is an attraction-repulsion coupled system with energy conservation, and that the pre-inflation vacuum is in balance between attraction and repulsion (a flat Minkowski spacetime, not de Sitter or anti de Sitter). The attraction-repulsion coupling picture can also easily explain why both kind...

  9. Coulomb Repulsion Effect in Two-electron Non-adiabatic Tunneling through a One-level redox Molecule

    DEFF Research Database (Denmark)

    Medvedev, Igor M.; Kuznetsov, Alexander M.; Ulstrup, Jens

    2009-01-01

    is representative of electrochemical scanning tunneling microscopy or a pair of electrochemical nanoscale electrodes. The two-electron transfer molecular system also represents redox molecules with three electrochemically accessible oxidation states, rather than only two states such as comprehensively studied...... conductance/bias voltage correlation can have up to four peaks even for a single-level redox molecule. The peak position, height, and width are determined by the oxidized and reduced states of both the ionization and affinity levels of the molecule and depend crucially on the Debye screening of the electric...

  10. Phantom energy mediates a long-range repulsive force.

    Science.gov (United States)

    Amendola, Luca

    2004-10-29

    Scalar field models with nonstandard kinetic terms have been proposed in the context of k inflation, of Born-Infeld Lagrangians, of phantom energy and, more in general, of low-energy string theory. In general, scalar fields are expected to couple to matter inducing a new interaction. In this Letter I derive the cosmological perturbation equations and the Yukawa correction to gravity for such general models. I find three interesting results: first, when the field behaves as phantom energy (equation of state less than -1), then the coupling strength is negative, inducing a long-range repulsive force; second, the dark-energy field might cluster on astrophysical scales; third, applying the formalism to a Brans-Dicke theory with a general kinetic term it is shown that its Newtonian effects depend on a single parameter that generalizes the Brans-Dicke constant.

  11. Vacuum polarization screening corrections to the ground state energy of two-electron ions

    CERN Document Server

    Artemiev, A N; Yerokhin, V A

    1997-01-01

    Vacuum polarization screening corrections to the ground state energy of two-electron ions are calculated in the range $Z=20-100$. The calculations are carried out for a finite nucleus charge distribution.

  12. Acceleration of particles to high energy via gravitational repulsion in the Schwarzschild field

    Science.gov (United States)

    McGruder, Charles H.

    2017-01-01

    Gravitational repulsion is an inherent aspect of the Schwarzschild solution of the Einstein-Hilbert field equations of general relativity. We show that this circumstance means that it is possible to gravitationally accelerate particles to the highest cosmic ray energies.

  13. Computation of energy states of hydrogenic quantum dot with two-electrons

    Science.gov (United States)

    Yakar, Y.; Özmen, A.; ćakır, B.

    2016-03-01

    In this study we have investigated the electronic structure of the hydrogenic quantum dot with two electrons inside an impenetrable potential surface. The energy eigenvalues and wavefunctions of the ground and excited states of spherical quantum dot have been calculated by using the Quantum Genetic Algorithm (QGA) and Hartree-Fock Roothaan (HFR) method, and the energies are investigated as a function of dot radius. The results show that as dot radius increases, the energy of quantum dot decreases.

  14. Neutron Repulsion

    OpenAIRE

    Manuel, Oliver K.

    2011-01-01

    Earth is connected gravitationally, magnetically and electrically to its heat source - a neutron star that is obscured from view by waste products in the photosphere. Neutron repulsion is like the hot filament in an incandescent light bulb. Excited neutrons are emitted from the solar core and decay into hydrogen that glows in the photosphere like a frosted light bulb. Neutron repulsion was recognized in nuclear rest mass data in 2000 as the overlooked source of energy, the keystone of an arch...

  15. Dimensionality effect on two-electron energy spectrum: A fractional-dimension-based formulation

    Energy Technology Data Exchange (ETDEWEB)

    Correa, R.; Gutiérrez, W.; Mikhailov, I. [Escuela de Física, Universidad Industrial de Santander, A.A. 678, Bucaramanga (Colombia); Fulla, M.R. [Escuela de Física, Universidad Nacional de Colombia, A.A. 3840, Medellín (Colombia); Marín, J.H., E-mail: jhmarin@unal.edu.co [Escuela de Física, Universidad Nacional de Colombia, A.A. 3840, Medellín (Colombia)

    2015-07-17

    We analyze the spectrum of two-electron quantum dot with anisotropic parabolic confinement by using the fractional-dimension formulation which allows us to reduce the two-particle problem to two equations for independent particles in an effective space with variable dimension, ranging between two and three for ellipsoidal-shaped quantum dots and between one and two for elliptical-shaped quantum disks. The dependencies of energy levels on the heterostructure sizes for quantum dots, disks and wires are presented. - Highlights: • We report the two-electron eigenenergies in a quantum dot with anisotropic parabolic confinement. • Our model is versatile enough to consider changes in the dimension space from 3 to 2 and 2 to 1. • The two-electron structure is calculated in integer and fractional dimensional spaces. • The two-electron energy structure is sensitive to the quantum dot size and morphology changes. • The electron–electron Coulomb interaction is strongly dependent on the space dimensionality.

  16. Two-Electron Energy Spectrum in a Parabolic Quantum Dot Under a Magnetic Field

    Institute of Scientific and Technical Information of China (English)

    XIE Wen-Fang

    2003-01-01

    Two interacting electrons in a harmonic oscillator potential under the influence of a perpendicular homo-geneous magnetic field are considered. The energies of two-electron quantum dots with the electron-LO-phonon couplingas a function of magnetic field are calculated. Calculations are made by using the method of few-body physics withinthe effective-mass approximation. Our results show that the electron-LO-phonon coupling effect is very important insemiconductor quantum dots.

  17. Excitation energies with time-dependent density matrix functional theory: Singlet two-electron systems.

    Science.gov (United States)

    Giesbertz, K J H; Pernal, K; Gritsenko, O V; Baerends, E J

    2009-03-21

    Time-dependent density functional theory in its current adiabatic implementations exhibits three striking failures: (a) Totally wrong behavior of the excited state surface along a bond-breaking coordinate, (b) lack of doubly excited configurations, affecting again excited state surfaces, and (c) much too low charge transfer excitation energies. We address these problems with time-dependent density matrix functional theory (TDDMFT). For two-electron systems the exact exchange-correlation functional is known in DMFT, hence exact response equations can be formulated. This affords a study of the performance of TDDMFT in the TDDFT failure cases mentioned (which are all strikingly exhibited by prototype two-electron systems such as dissociating H(2) and HeH(+)). At the same time, adiabatic approximations, which will eventually be necessary, can be tested without being obscured by approximations in the functional. We find the following: (a) In the fully nonadiabatic (omega-dependent, exact) formulation of linear response TDDMFT, it can be shown that linear response (LR)-TDDMFT is able to provide exact excitation energies, in particular, the first order (linear response) formulation does not prohibit the correct representation of doubly excited states; (b) within previously formulated simple adiabatic approximations the bonding-to-antibonding excited state surface as well as charge transfer excitations are described without problems, but not the double excitations; (c) an adiabatic approximation is formulated in which also the double excitations are fully accounted for.

  18. Characterization of the energy response and backscatter contribution for two electronic personal dosimeter models.

    Science.gov (United States)

    Meier, Joseph; Kappadath, S Cheenu

    2015-11-08

    We characterized the energy response of personal dose equivalent (Hp(10) in mrem) and the contribution of backscatter to the readings of two electronic personal dosimeter (EPD) models with radionuclides commonly used in a nuclear medicine clinic. The EPD models characterized were the RADOS RAD-60R, and the SAIC PD-10i. The experimental setup and calculation of EPD energy response was based on ANSI/HPS N13.11-2009. Fifteen RAD-60R and 2 PD-10i units were irradiated using (99m)Tc, (131)I, and (18)F radionuclides with emission energies at 140 keV, 364 keV, and 511 keV, respectively. At each energy, the EPDs output in Hp(10) [mrem] were recorded with 15 inch thick PMMA to simulate backscatter form the torso. Simultaneous free-in-air exposure rate measurements were also performed using two Victoreen ionization survey meters to calculate the expected EPD Hp(10) values per ANSI/HPS N13.11-2009. The energy response was calculated by taking the ratio of the EPD Hp(10) readings with the expected Hp(10) readings and a two-tailed z-test was used to determine the significance of the ratio deviating away from unity. The contribution from backscatter was calculated by taking the ratio of the EPD Hp(10) readings with and without backscatter material. A paired, two-tailed t-test was used to determine the significance of change in EPD Hp(10) readings. The RAD-60R mean energy response at 140 keV was 0.85, and agreed to within 5% and 11% at 364 and 511 keV, respectively. The PD-10i mean energy response at 140 keV was 1.20, and agreed to within 5% at 364 and 511 keV, respectively. On average, in the presence of acrylic, RAD-60R values increased by 32%, 12%, and 14%, at 140, 364, and 511 keV, respectively; all increases were statistically significant. The PD-10i increased by 25%, 19%, and 10% at 140 keV, 364 keV, and 511 keV, respectively; however, only the 140 keV measurement was statistically significant. Although both EPD models performed within the manufacturers' specifications of

  19. Nonlocal Wigner-like correlation energy density functional: parametrization and tests on two-electron systems.

    Science.gov (United States)

    Katriel, Jacob; Bauer, Michael; Springborg, Michael; McCarthy, Shane P; Thakkar, Ajit J

    2007-07-14

    Reparametrization of Wigner's correlation energy density functional yields a very close fit to the correlation energies of the helium isoelectronic sequence. However, a quite different reparametrization is required to obtain an equally close fit to the isoelectronic sequence of Hooke's atom. In an attempt to avoid having to reparametrize the functional for different choices of the one-body potential, we propose a parametrization that depends on global characteristics of the ground-state electron density as quantified by scale-invariant combinations of expectation values of local one-body operators. This should be viewed as an alternative to the density-gradient paradigm, allowing one to introduce the nonlocal dependence of the density functional on the density in a possibly more effective way. Encouraging results are obtained for two-electron systems with one-body potentials of the form r(zeta) with zeta=-12,+12,1, which span the range between the Coulomb potential (zeta=-1) and the Hooke potential (zeta=2).

  20. Neutron Repulsion

    CERN Document Server

    Manuel, Oliver K

    2011-01-01

    Earth is connected gravitationally, magnetically and electrically to its heat source - a neutron star that is obscured from view by waste products in the photosphere. Neutron repulsion is like the hot filament in an incandescent light bulb. Excited neutrons are emitted from the solar core and decay into hydrogen that glows in the photosphere like a frosted light bulb. Neutron repulsion was recognized in nuclear rest mass data in 2000 as the overlooked source of energy, the keystone of an arch that locked together these puzzling space-age observations: 1.) Excess 136Xe accompanied primordial helium in the stellar debris that formed the solar system (Fig. 1); 2.) The Sun formed on the supernova core (Fig. 2); 3.) Waste products from the core pass through an iron-rich mantle, selectively carrying lighter elements and lighter isotopes of each element into the photosphere (Figs. 3-4); and 4.) Neutron repulsion powers the Sun and sustains life (Figs. 5-7). Together these findings offer a framework for understanding...

  1. Strong energy condition and the repulsive character of f(R) gravity

    CERN Document Server

    Santos, Crislane S; Capozziello, Salvatore; Alcaniz, Jailson S

    2016-01-01

    The Raychaudhuri equation enables to examine the whole spacetime structure without specific solutions of Einstein's equations, playing a central role for the understanding of the gravitational interaction in Cosmology. In General Relativity, without considering a cosmological constant, a non-positive contribution in the Raychaudhuri equation is usually interpreted as the manifestation of the attractive character of gravity. In this case, particular energy conditions -- indeed the strong energy condition -- must be assumed in order to guarantee the attractive character. In the context of f(R) gravity, however, even assuming the standard energy conditions one may have a positive contribution to the Raychaudhuri equation. Besides providing a simple way to explain the observed cosmic acceleration, this fact opens the possibility of a repulsive character of this kind of gravity. In order to discuss physical bounds on f(R) models, we address the attractive/non-attractive character of f(R) gravity considering the Ra...

  2. Strong energy condition and the repulsive character of f( R) gravity

    Science.gov (United States)

    Santos, Crislane S.; Santos, Janilo; Capozziello, Salvatore; Alcaniz, Jailson S.

    2017-04-01

    The Raychaudhuri equation enables to examine the whole spacetime structure without specific solutions of Einstein's equations, playing a central role for the understanding of the gravitational interaction in cosmology. In General Relativity, without considering a cosmological constant, a non-positive contribution in the Raychaudhuri equation is usually interpreted as the manifestation of the attractive character of gravity. In this case, particular energy conditions—indeed the strong energy condition—must be assumed in order to guarantee the attractive character. In the context of f( R) gravity, however, even assuming the standard energy conditions one may have a positive contribution to the Raychaudhuri equation. Besides providing a simple way to explain the observed cosmic acceleration, this fact opens the possibility of a repulsive character of this kind of gravity. In order to discuss physical bounds on f( R) models, we address the attractive/non-attractive character of f( R) gravity considering the Raychaudhuri equation and assuming the strong energy condition along with recent estimates of the cosmographic parameters.

  3. Adiabatic potential energy curves of long-range Rydberg molecules: Two-electron R-matrix approach

    CERN Document Server

    Tarana, Michal

    2016-01-01

    We introduce a computational method developed for study of long-range molecular Rydberg states of such systems that can be approximated by two electrons in a model potential of the atomic cores. Only diatomic molecules are considered. The method is based on a two-electron \\rmath approach inside a sphere centered on one of the atoms. The wave function is then connected to a Coulomb region outside the sphere via multichannel version of the Coulomb Green's function. This approach is put into a test by its application to a study of Rydberg states of the hydrogen molecule for internuclear distances $R$ from 20 to 400 bohrs and energies corresponding to $n$ from 3 to 22. The results are compared with previous quantum chemical calculations (lower quantum numbers $n$) and computations based on contact potential models (higher quantum numbers $n$).

  4. First principles calculations of double ionization energy spectra and two-electron distribution function using T-matrix theory

    Energy Technology Data Exchange (ETDEWEB)

    Noguchi, Yoshifumi [Department of Physics, Graduate School of Engineering, Yokohama National University, 79-5 Tokiwadai, Hodogaya-ku, Yokohama 240-8501 (Japan); Computational Materials Science Center, National Institute for Materials Science, 1-2-1 Sengen, Tsukuba, Ibaraki 305-0047 (Japan)], E-mail: NOGUCHI.Yoshifumi@nims.go.jp; Ishii, Soh; Ohno, Kaoru [Department of Physics, Graduate School of Engineering, Yokohama National University, 79-5 Tokiwadai, Hodogaya-ku, Yokohama 240-8501 (Japan)

    2007-05-15

    Short-range electron correlation plays a very important role in small systems and significantly affects the double ionization energy (DIE) spectra and the two-electron distribution functions of a CO molecule, for example. In our calculations, the local density approximation (LDA) of the density functional theory is chosen as a starting point, the GW approximation (GWA) is performed in a next step, and finally the Bethe-Salpeter equation for the T-matrix, describing the particle-particle ladder diagrams up to the infinite order, is solved via the eigenvalue problem. The calculated DIE spectra, which are directly given by the eigenvalues, reflect the short-range electron correlation and are in good agreement with the experiment. We confirm that the Coulomb hole appears in the two-electron distribution function constructed from the eigenfunction.

  5. Repulsive magnetic levitation-based ocean wave energy harvester with variable resonance: Modeling, simulation and experiment

    Science.gov (United States)

    Masoumi, Masoud; Wang, Ya

    2016-10-01

    This paper investigates a magnetic levitation characteristic used in a vibration based energy harvester, called repulsive magnetic scavenger (RMS). The RMS is capable of harvesting ocean wave energy with a unique repelling permanent magnet array, which provides a stronger and more uniform magnetic field, compared to its attracting magnetic counterparts. The levitating magnets are stacked together around a threaded rod so that the same pole is facing each other. Two fixed magnets placed with one at each end of the RMS provides a collocated harvesting and braking mechanism in the face of high amplitude vibrations. Magnets in the levitated magnet stack are separated by pole pieces which are made of metals to intensify the magnetic field strength. The effect of the thickness and the use of different materials with different permeability for pole pieces is also studied to obtain an optimal energy harvesting efficiency. Moreover, the procedure to find the restoring force applied to the levitating magnet stack is demonstrated. Then, the Duffing vibration equation of the harvester is solved and the frequency response function is calculated for various force amplitudes and electrical damping so as to investigate the effect of these parameters on the response of the system. Furthermore, the effect of the maximum displacement of the moving magnet stack on the natural frequency of the device is studied. And finally, Faraday's law is employed to estimate the output voltage and power of the system under the specified input excitation force. Experiments show that the output emf voltage of the manufactured prototype reaches up to 42 V for an excitation force with the frequency of 9 Hz and the maximum amplitude of 3.4 g.

  6. Self-accelerated universe induced by repulsive effects as an alternative to dark energy and modified gravities

    CERN Document Server

    Luongo, Orlando

    2015-01-01

    The existence of current-time universe's acceleration is usually modeled by means of two main strategies. The first makes use of a dark energy barotropic fluid entering \\emph{by hand} the energy-momentum tensor of Einstein's theory. The second lies on extending the Hilbert-Einstein action giving rise to the class of extended theories of gravity. In this work, we propose a third approach, derived as an intrinsic geometrical effect of space-time, which provides repulsive regions under certain circumstances. We demonstrate that the effects of repulsive gravity naturally emerge in the field of a homogeneous and isotropic universe. To this end, we use an invariant definition of repulsive gravity based upon the behavior of the curvature eigenvalues. Moreover, we show that repulsive gravity counterbalances the standard gravitational attraction influencing both late and early times of the universe evolution. This phenomenon leads to the present speed up and to the fast expansion due to the inflationary epoch. In so d...

  7. Effect of Temperature and Pressure on Correlation Energy in a Triplet State of a Two Electron Spherical Quantum Dot

    Directory of Open Access Journals (Sweden)

    A. Rejo Jeice

    2013-09-01

    Full Text Available The combined effect of hydrostatic pressure and temperature on correlation energy in a triplet state of two electron spherical quantum dot with square well potential is computed. The result is presented taking GaAs dot as an example. Our result shows the correlation energies are inegative in the triplet state contrast to the singlet state ii it increases with increase in pressure  iiifurther decreases due to the application  of temperature iv it approaches zero as dot size approaches infinity and v it contribute 10% decrement in total confined energy to the narrow dots. All the calculations have been carried out with finite models and the results are compared with existing literature.

  8. Two-electron R-matrix approach to calculations of potential-energy curves of long-range Rydberg molecules

    Science.gov (United States)

    Tarana, Michal; Čurík, Roman

    2016-05-01

    We introduce a computational method developed for study of long-range molecular Rydberg states of such systems that can be approximated by two electrons in a model potential of the atomic cores. The method is based on a two-electron R-matrix approach inside a sphere centered on one of the atoms. The wave function is then connected to a Coulomb region outside the sphere via a multichannel version of the Coulomb Green's function. This approach is applied to a study of Rydberg states of Rb2 for internuclear separations R from 40 to 320 bohrs and energies corresponding to n from 7 to 30. We report bound states associated with the low-lying 3Po resonance and with the virtual state of the rubidium atom that turn into ion-pair-like bound states in the Coulomb potential of the atomic Rydberg core. The results are compared with previous calculations based on single-electron models employing a zero-range contact-potential and short-range modele potential. Czech Science Foundation (Project No. P208/14-15989P).

  9. Comment on ;Acceleration of particles to high energy via gravitational repulsion in the Schwarzschild field; [Astropart. Phys. 86 (2017) 18-20

    Science.gov (United States)

    Spallicci, Alessandro D. A. M.

    2017-09-01

    Comments are due on a recent paper by McGruder III (2017) in which the author deals with the concept of gravitational repulsion in the context of the Schwarzschild-Droste solution. Repulsion (deceleration) for ingoing particles into a black hole is a concept proposed several times starting from Droste himself in 1916. It is a coordinate effect appearing to an observer at a remote distance from the black hole and when coordinate time is employed. Repulsion has no bearing and relation to the local physics of the black hole, and moreover it cannot be held responsible for accelerating outgoing particles. Thereby, the energy boost of cosmic rays cannot be produced by repulsion.

  10. Electron attraction mediated by Coulomb repulsion.

    Science.gov (United States)

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

    2016-07-21

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

  11. Electron attraction mediated by Coulomb repulsion

    Science.gov (United States)

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

    2016-07-01

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

  12. Electron-electron interaction in strong electromagnetic fields: the two-electron contribution to the ground-state energy in He-like uranium.

    Science.gov (United States)

    Gumberidze, A; Stöhlker, Th; Banaś, D; Beckert, K; Beller, P; Beyer, H F; Bosch, F; Cai, X; Hagmann, S; Kozhuharov, C; Liesen, D; Nolden, F; Ma, X; Mokler, P H; Orsić-Muthig, A; Steck, M; Sierpowski, D; Tashenov, S; Warczak, A; Zou, Y

    2004-05-21

    Radiative recombination transitions into the ground state of cooled bare and hydrogenlike uranium ions were measured at the storage ring ESR. By comparing the corresponding x-ray centroid energies, this technique allows for a direct measurement of the electron-electron contribution to the ionization potential in the heaviest He-like ions. For the two-electron contribution to the ionization potential of He-like uranium we obtain a value of 2248+/-9 eV. This represents the most accurate determination of two-electron effects in the domain of high-Z He-like ions, and the accuracy reaches already the size of the specific two-electron radiative QED corrections.

  13. Intrinsic deep hole trap levels in $Cu_{2}O$ with self-consistent repulsive Coulomb energy

    OpenAIRE

    Huang, Bolong

    2015-01-01

    The large error of the DFT+U method on full-filled shell metal oxides is due to the residue of self-energy from the localized d orbitals of cations and p orbitals of the anions. U parameters are self-consistently found to achieve the analytical self-energy cancellation. The improved band structures based on relaxed lattices of ${Cu_{2}O}$ are shown based on minimization of self-energy error. The experimentally reported intrinsic p-type trap levels are contributed by both Cu-vacancy and the O-...

  14. Intrinsic deep hole trap levels in Cu2O with self-consistent repulsive Coulomb energy

    Science.gov (United States)

    Huang, Bolong

    2016-03-01

    The large error of the DFT+U method on full-filled shell metal oxides is due to the residue of self-energy from the localized d orbitals of cations and p orbitals of the anions. U parameters are selfconsistently found to achieve the analytical self-energy cancellation. The improved band structures based on relaxed lattices of Cu2O are shown based on minimization of self-energy error. The experimentally reported intrinsic p-type trap levels are contributed by both Cu-vacancy and the O-interstitial defects in Cu2O. The latter defect has the lowest formation energy but contributes a deep hole trap level while the Cuvacancy has higher energy cost but acting as a shallow acceptor. Both present single-particle levels spread over nearby the valence band edge, consistent to the trend of defects transition levels. By this calculation approach, we also elucidated the entanglement of strong p-d orbital coupling to unravel the screened Coulomb potential of fully filled shells.

  15. Negative-energy states in the Dirac-Hartree-Fock problem - The effect of omission of two-electron integrals involving the small component

    Science.gov (United States)

    Dyall, Kenneth G.

    1992-01-01

    The effect of omission of two-electron integrals involving basis functions for the small component of the wavefunction on the eigenvalue spectrum in the Dirac-Hartree-Fock problem is studied. From an analysis of the Fock matrix it is shown that omission of these integrals moves the negative-energy states down, not up. Their complete omission does not give rise to intruder states. The appearance of intruder states occurs when only some of the core integrals are omitted, due to the nature of particular contraction schemes used for the core basis functions. Use of radially localized functions rather than atomic functions alleviates the intruder state problem.

  16. Gravitational force between two electrons in superconductors

    CERN Document Server

    de Matos, Clovis Jacinto

    2007-01-01

    The attractive gravitational force between two electrons in superconductors is deduced from the Eddington-Dirac large number relation, together with Beck and Mackey electromagnetic model of vacuum energy in superconductors. This force is estimated to be weaker than the gravitational attraction between two electrons in the vacuum.

  17. Repulsive Casimir Force in Chiral Metamaterials

    Energy Technology Data Exchange (ETDEWEB)

    Zhao, R.; Zhou, J.; Koschny, Th.; Economou, E.N.; Soukoulis, C.M.

    2009-09-04

    We demonstrate theoretically that one can obtain repulsive Casimir forces and stable nanolevitations by using chiral metamaterials. By extending the Lifshitz theory to treat chiral metamaterials, we find that a repulsive force and a minimum of the interaction energy possibly exist for strong chirality, under realistic frequency dependencies and correct limiting values (for zero and infinite frequencies) of the permittivity, permeability, and chiral coefficients.

  18. Repulsive Casimir Force in Chiral Metamaterials

    OpenAIRE

    Zhao, R.; J. Zhou; Koschny, Th.; Economou, E. N.; C M Soukoulis

    2009-01-01

    We demonstrate theoretically that one can obtain repulsive Casimir forces and stable nanolevitations by using chiral metamaterials. By extending the Lifshitz theory to treat chiral metamaterials, we find that a repulsive force and a minimum of the interaction energy exist for strong chirality, under realistic frequency dependencies and correct limiting values (for zero and infinite frequencies) of the permittivity, permeability, and chiral coefficients.

  19. Repulsive Casimir Force in Chiral Metamaterials

    Science.gov (United States)

    Zhao, R.; Zhou, J.; Koschny, Th.; Economou, E. N.; Soukoulis, C. M.

    2009-09-01

    We demonstrate theoretically that one can obtain repulsive Casimir forces and stable nanolevitations by using chiral metamaterials. By extending the Lifshitz theory to treat chiral metamaterials, we find that a repulsive force and a minimum of the interaction energy possibly exist for strong chirality, under realistic frequency dependencies and correct limiting values (for zero and infinite frequencies) of the permittivity, permeability, and chiral coefficients.

  20. Two-electron reduced density matrices from the anti-Hermitian contracted Schrodinger equation: enhanced energies and properties with larger basis sets.

    Science.gov (United States)

    Mazziotti, David A

    2007-05-14

    Two-electron reduced density matrices (2-RDMs) have recently been directly determined from the solution of the anti-Hermitian contracted Schrodinger equation (ACSE) to obtain 95%-100% of the ground-state correlation energy of atoms and molecules, which significantly improves upon the accuracy of the contracted Schrodinger equation (CSE) [D. A. Mazziotti, Phys. Rev. Lett. 97, 143002 (2006)]. Two subsets of the CSE, the ACSE and the contraction of the CSE onto the one-particle space, known as the 1,3-CSE, have two important properties: (i) dependence upon only the 3-RDM and (ii) inclusion of all second-order terms when the 3-RDM is reconstructed as only a first-order functional of the 2-RDM. The error in the 1,3-CSE has an important role as a stopping criterion in solving the ACSE for the 2-RDM. Using a computationally more efficient implementation of the ACSE, the author treats a variety of molecules, including H2O, NH3, HCN, and HO3-, in larger basis sets such as correlation-consistent polarized double- and triple-zeta. The ground-state energy of neon is also calculated in a polarized quadruple-zeta basis set with extrapolation to the complete basis-set limit, and the equilibrium bond length and harmonic frequency of N2 are computed with comparison to experimental values. The author observes that increasing the basis set enhances the ability of the ACSE to capture correlation effects in ground-state energies and properties. In the triple-zeta basis set, for example, the ACSE yields energies and properties that are closer in accuracy to coupled cluster with single, double, and triple excitations than to coupled cluster with single and double excitations. In all basis sets, the computed 2-RDMs very closely satisfy known N-representability conditions.

  1. Salt-Dependent DNA-DNA Spacings in Intact Bacteriophage lambda Reflect Relative Importance of DNA Self-Repulsion and Bending Energies

    Energy Technology Data Exchange (ETDEWEB)

    X Qiu; D Rau; V Parsegian; L Fang; C Knobler; W Gelbart

    2011-12-31

    Using solution synchrotron x-ray scattering, we measure the variation of DNA-DNA d spacings in bacteriophage {lambda} with mono-, di-, and polyvalent salt concentrations, for wild-type [48.5 x 10{sup 3} base pairs (bp)] and short-genome-mutant (37.8 kbp) strains. From the decrease in d spacings with increasing salt, we deduce the relative contributions of DNA self-repulsion and bending to the energetics of packaged phage genomes. We quantify the DNA-DNA interaction energies within the intact phage by combining the measured d spacings in the capsid with measurements of osmotic pressure in DNA assemblies under the same salt conditions in bulk solution. In the commonly used Tris-Mg buffer, the DNA-DNA interaction energies inside the phage capsids are shown to be about 1 kT/bp, an order of magnitude larger than the bending energies.

  2. Ultracold fermions with repulsive interactions

    Directory of Open Access Journals (Sweden)

    Ketterle W.

    2013-08-01

    Full Text Available An ultracold Fermi gas with repulsive interaction has been studied. For weak interactions, the atomic gas is metastable, and the interactions were characterized by obtaining the isothermal compressibility from atomic density profiles. For stronger interactions (kFa ≈ 1, rapid conversion into Feshbach molecules is observed. When the conversion rate becomes comparable to the Fermi energy divided by η, the atomic gas cannot reach equilibrium without forming pairs. This precludes the predicted transition to a ferromagnetic state (Stoner transition. The absence of spin fluctuations proves that the gas stays paramagnetic. In free space, a Fermi gas with strong short-range repulsion does not exist because of the rapid coupling to molecular states.

  3. An improved density matrix functional by physically motivated repulsive corrections.

    Science.gov (United States)

    Gritsenko, Oleg; Pernal, Katarzyna; Baerends, Evert Jan

    2005-05-22

    An improved density matrix functional [correction to Buijse and Baerends functional (BBC)] is proposed, in which a hierarchy of physically motivated repulsive corrections is employed to the strongly overbinding functional of Buijse and Baerends (BB). The first correction C1 restores the repulsive exchange-correlation (xc) interaction between electrons in weakly occupied natural orbitals (NOs) as it appears in the exact electron pair density rho(2) for the limiting two-electron case. The second correction C2 reduces the xc interaction of the BB functional between electrons in strongly occupied NOs to an exchange-type interaction. The third correction C3 employs a similar reduction for the interaction of the antibonding orbital of a dissociating molecular bond. In addition, C3 applies a selective cancellation of diagonal terms in the Coulomb and xc energies (not for the frontier orbitals). With these corrections, BBC still retains a correct description of strong nondynamical correlation for the dissociating electron pair bond. BBC greatly improves the quality of the BB potential energy curves for the prototype few-electron molecules and in several cases BBC reproduces very well the benchmark ab initio potential curves. The average error of the self-consistent correlation energies obtained with BBC3 for prototype atomic systems and molecular systems at the equilibrium geometry is only ca. 6%.

  4. Two-electron photo-oxidation of betanin on titanium dioxide and potential for improved dye-sensitized solar energy conversion

    OpenAIRE

    Banerji, N.; Hayes, S. C.; Knorr, Fritz J.; Melamen, Deborah J.; Mchale, Jeanne L.; Marchioro, Arianna; Moser, Jacques-Edouard

    2014-01-01

    The plant pigment betanin is investigated as a dye-sensitizer on TiO2 with regard to its potential to undergo two- electron oxidation following one-photon excitation. Electrochemical, spectroelectrochemical and transient absorption measurements provide evidence for two-electron proton-coupled photo-oxidation leading to a quinone methide interme- diate which rearranges to 2-decarboxy-2,3-dehydrobetanin. Time-resolved spectroscopy measurements of betanin on nanocrystalline TiO2 and ZrO2 films w...

  5. Two-electron photo-oxidation of betanin on titanium dioxide and potential for improved dye-sensitized solar energy conversion

    OpenAIRE

    Knorr, Fritz J.; Malamen, Deborah J.; Mchale, Jeanne L.; Marchioro, Arianna; Moser, Jacques-Edouard

    2014-01-01

    The plant pigment betanin is investigated as a dye-sensitizer on TiO2 with regard to its potential to undergo two-electron oxidation following one-photon excitation. Electrochemical, spectroelectrochemical and transient absorption measurements provide evidence for two-electron proton-coupled photo-oxidation leading to a quinone methide intermediate which rearranges to 2-decarboxy-2,3-dehydrobetanin. Time-resolved spectroscopy measurements of betanin on nanocrystalline TiO2 and ZrO2 films were...

  6. Quantum ballistic transport by interacting two-electron states in quasi-one-dimensional channels

    Energy Technology Data Exchange (ETDEWEB)

    Huang, Danhong [Air Force Research Laboratory, Space Vehicles Directorate, Kirtland Air Force Base, New Mexico 87117 (United States); Center for High Technology Materials, University of New Mexico, 1313 Goddard St SE, Albuquerque, New Mexico 87106 (United States); Gumbs, Godfrey [Center for High Technology Materials, University of New Mexico, 1313 Goddard St SE, Albuquerque, New Mexico 87106 (United States); Abranyos, Yonatan [Department of Physics and Astronomy, Hunter College of the City University of New York, 695 Park Avenue, New York, New York 10065 (United States); Pepper, Michael; Kumar, Sanjeev [Department of Electronic and Electrical Engineering, University College London, London, WC1E 7JE (United Kingdom); London Centre for Nanotechnology, 17-19 Gordon Street, London, WC1H 0AH (United Kingdom)

    2015-11-15

    For quantum ballistic transport of electrons through a short conduction channel, the role of Coulomb interaction may significantly modify the energy levels of two-electron states at low temperatures as the channel becomes wide. In this regime, the Coulomb effect on the two-electron states is calculated and found to lead to four split energy levels, including two anticrossing-level and two crossing-level states. Moreover, due to the interplay of anticrossing and crossing effects, our calculations reveal that the ground two-electron state will switch from one anticrossing state (strong confinement) to a crossing state (intermediate confinement) as the channel width gradually increases and then back to the original anticrossing state (weak confinement) as the channel width becomes larger than a threshold value. This switching behavior leaves a footprint in the ballistic conductance as well as in the diffusion thermoelectric power of electrons. Such a switching is related to the triple spin degeneracy as well as to the Coulomb repulsion in the central region of the channel, which separates two electrons away and pushes them to different channel edges. The conductance reoccurrence region expands from the weak to the intermediate confinement regime with increasing electron density.

  7. The role of local repulsion in superconductivity in the Hubbard-Holstein model

    Science.gov (United States)

    Lin, Chungwei; Wang, Bingnan; Teo, Koon Hoo

    2017-01-01

    We examine the superconducting solution in the Hubbard-Holstein model using Dynamical Mean Field Theory. The Holstein term introduces the site-independent Boson fields coupling to local electron density, and has two competing influences on superconductivity: The Boson field mediates the effective electron-electron attraction, which is essential for the S-wave electron pairing; the same coupling to the Boson fields also induces the polaron effect, which makes the system less metallic and thus suppresses superconductivity. The Hubbard term introduces an energy penalty U when two electrons occupy the same site, which is expected to suppress superconductivity. By solving the Hubbard-Holstein model using Dynamical Mean Field theory, we find that the Hubbard U can be beneficial to superconductivity under some circumstances. In particular, we demonstrate that when the Boson energy Ω is small, a weak local repulsion actually stabilizesthe S-wave superconducting state. This behavior can be understood as an interplay between superconductivity, the polaron effect, and the on-site repulsion: As the polaron effect is strong and suppresses superconductivity in the small Ω regime, the weak on-site repulsion reduces the polaron effect and effectively enhances superconductivity. Our calculation elucidates the role of local repulsion in the conventional S-wave superconductors.

  8. Enhanced Constraints for Accurate Lower Bounds on Many-Electron Quantum Energies from Variational Two-Electron Reduced Density Matrix Theory.

    Science.gov (United States)

    Mazziotti, David A

    2016-10-07

    A central challenge of physics is the computation of strongly correlated quantum systems. The past ten years have witnessed the development and application of the variational calculation of the two-electron reduced density matrix (2-RDM) without the wave function. In this Letter we present an orders-of-magnitude improvement in the accuracy of 2-RDM calculations without an increase in their computational cost. The advance is based on a low-rank, dual formulation of an important constraint on the 2-RDM, the T2 condition. Calculations are presented for metallic chains and a cadmium-selenide dimer. The low-scaling T2 condition will have significant applications in atomic and molecular, condensed-matter, and nuclear physics.

  9. Enhanced Constraints for Accurate Lower Bounds on Many-Electron Quantum Energies from Variational Two-Electron Reduced Density Matrix Theory

    Science.gov (United States)

    Mazziotti, David A.

    2016-10-01

    A central challenge of physics is the computation of strongly correlated quantum systems. The past ten years have witnessed the development and application of the variational calculation of the two-electron reduced density matrix (2-RDM) without the wave function. In this Letter we present an orders-of-magnitude improvement in the accuracy of 2-RDM calculations without an increase in their computational cost. The advance is based on a low-rank, dual formulation of an important constraint on the 2-RDM, the T 2 condition. Calculations are presented for metallic chains and a cadmium-selenide dimer. The low-scaling T 2 condition will have significant applications in atomic and molecular, condensed-matter, and nuclear physics.

  10. Two-electron photoionization of endohedral atoms

    CERN Document Server

    Amusia, M Ya; Mandelzweig, V B

    2006-01-01

    Using $He@C_{60}$ as an example, we demonstrate that static potential of the fullerene core essentially alters the cross section of the two-electron ionization differential in one-electron energy $d\\sigma ^{++}(\\omega )/d\\epsilon $. We found that at high photon energy prominent oscillations appear in it due to reflection of the second, slow electron wave on the $% C_{60}$ shell, which "dies out" at relatively high $\\epsilon $ values, of about 2$\\div $3 two-electron ionization potentials. The results were presented for ratios $R_{C_{60}}(\\omega ,\\epsilon)\\equiv d\\sigma ^{++}(\\omega ,\\epsilon)/d\\sigma ^{a++}(\\omega,\\epsilon)$, where $d\\sigma ^{a++}(\\omega,\\epsilon)/d\\epsilon$ is the two-electron differential photoionization cross section. We have calculated the ratio $R_{i,ful}= \\sigma_{i} ^{++}(\\omega)/\\sigma_{i}^{a++}(\\omega)$, that accounts for reflection of both photoelectrons by the $C_{60}$ shell. We have calculated also the value of two-electron photoionization cross section $\\sigma ^{++}(\\omega)$ and fo...

  11. Two-Electron Transfer Pathways.

    Science.gov (United States)

    Lin, Jiaxing; Balamurugan, D; Zhang, Peng; Skourtis, Spiros S; Beratan, David N

    2015-06-18

    The frontiers of electron-transfer chemistry demand that we develop theoretical frameworks to describe the delivery of multiple electrons, atoms, and ions in molecular systems. When electrons move over long distances through high barriers, where the probability for thermal population of oxidized or reduced bridge-localized states is very small, the electrons will tunnel from the donor (D) to acceptor (A), facilitated by bridge-mediated superexchange interactions. If the stable donor and acceptor redox states on D and A differ by two electrons, it is possible that the electrons will propagate coherently from D to A. While structure-function relations for single-electron superexchange in molecules are well established, strategies to manipulate the coherent flow of multiple electrons are largely unknown. In contrast to one-electron superexchange, two-electron superexchange involves both one- and two-electron virtual intermediate states, the number of virtual intermediates increases very rapidly with system size, and multiple classes of pathways interfere with one another. In the study described here, we developed simple superexchange models for two-electron transfer. We explored how the bridge structure and energetics influence multielectron superexchange, and we compared two-electron superexchange interactions to single-electron superexchange. Multielectron superexchange introduces interference between singly and doubly oxidized (or reduced) bridge virtual states, so that even simple linear donor-bridge-acceptor systems have pathway topologies that resemble those seen for one-electron superexchange through bridges with multiple parallel pathways. The simple model systems studied here exhibit a richness that is amenable to experimental exploration by manipulating the multiple pathways, pathway crosstalk, and changes in the number of donor and acceptor species. The features that emerge from these studies may assist in developing new strategies to deliver multiple

  12. Gravitational Repulsion and Dirac Antimatter

    Science.gov (United States)

    Kowitt, Mark E.

    1996-03-01

    Based on an analogy with electron and hole dynamics in semiconductors, Dirac's relativistic electron equation is generalized to include a gravitational interaction using an electromagnetic-type approximation of the gravitational potential. With gravitational and inertial masses decoupled, the equation serves to extend Dirac's deduction of antimatter parameters to include the possibility of gravitational repulsion between matter and antimatter. Consequences for general relativity and related “antigravity” issues are considered, including the nature and gravitational behavior of virtual photons, virtual pairs, and negative-energy particles. Basic cosmological implications of antigravity are explored—in particular, potential contributions to inflation, expansion, and the general absence of detectable antimatter. Experimental and observational tests are noted, and new ones suggested.

  13. Some remarks on the two-electron atom

    CERN Document Server

    Apostol, M

    1996-01-01

    New, approximate, two-electron wavefunctions are introduced for the two-electron atoms (cations), which account remarkably well for the ground-state energies and the lowest-excxited states (where available). A new scheme of electronic configurations is also proposed for the multi-electron atoms.

  14. Modeling Repulsive Gravity with Creation

    Indian Academy of Sciences (India)

    R. G. Vishwakarma; J. V. Narlikar

    2007-03-01

    There is a growing interest among cosmologists for theories with negative energy scalar fields and creation, in order to model a repulsive gravity. The classical steady state cosmology proposed by Bondi, Gold & Hoyle in 1948, was the first such theory which used a negative kinetic energy creation field to invoke creation of matter. We emphasize that creation plays a very crucial role in cosmology and provides a natural explanation to the various explosive phenomena occurring in local ( < 0.1) and extra galactic universe.We exemplify this point of view by considering the resurrected version of this theory – the quasi-steady state theory, which tries to relate creation events directly to the large scale dynamics of the universe and supplies more natural explanations of the observed phenomena. Although the theory predicts a decelerating universe at the present era, it explains successfully the recent SNe Ia observations (which require an accelerating universe in the standard cosmology), as we show in this paper by performing a Bayesian analysis of the data.

  15. A Tale of Two Electrons: Correlation at High Density

    CERN Document Server

    Loos, Pierre-François

    2010-01-01

    We review our recent progress in the determination of the high-density correlation energy $\\Ec$ in two-electron systems. Several two-electron systems are considered, such as the well known helium-like ions (helium), and the Hooke's law atom (hookium). We also present results regarding two electrons on the surface of a sphere (spherium), and two electrons trapped in a spherical box (ballium). We also show that, in the large-dimension limit, the high-density correlation energy of two opposite-spin electrons interacting {\\em via} a Coulomb potential is given by $\\Ec \\sim -1/(8D^2)$ for any radial external potential $V(r)$, where $D$ is the dimensionality of the space. This result explains the similarity of $\\Ec$ in the previous two-electron systems for $D=3$.

  16. Double ionization of two-electron systems

    Energy Technology Data Exchange (ETDEWEB)

    Ancarani, L U; Cappello, C Dal [Laboratoire de Physique Moleculaire et des Collisions, Universite Paul Verlaine - Metz, 57078 Metz (France); Gasaneo, G, E-mail: ancarani@univ-metz.f [Departamento de Fisica, Universidad Nacional del Sur and Consejo Nacional de Investigaciones CientIficas y Tecnicas, 8000 BahIa Blanca, Buenos Aires (Argentina)

    2010-02-01

    We address various issues related to the double ionization by electron impact of two-electron systems. The emphasis will be put on the theoretical description of high incident energy (e,3e) processes, for which the first Born approximation should be suitable. In the case of helium, absolute experimental data for fivefold differential cross sections are available in coplanar geometry. We will review and discuss the divergencies existing between the results obtained with different theoretical models, and those appearing when compared to the experiments in particular with respect to the absolute scale. We will then discuss some results obtained in a recently proposed out of plane geometry.

  17. Magnetic Repulsion: An Introductory Experiment

    Science.gov (United States)

    Romer, Alfred

    1973-01-01

    Discusses the use of a balance assembled from standard laboratory components to conduct an experiment on the repulsion between two bar magnets. Includes an analysis of data on the two-pole and four-pole models. (CC)

  18. Natural occupation numbers in two-electron quantum rings

    Energy Technology Data Exchange (ETDEWEB)

    Tognetti, Vincent, E-mail: vincent.tognetti@univ-rouen.fr [Normandy Univ., COBRA UMR 6014 & FR 3038, Université de Rouen, INSA Rouen, CNRS, 1 rue Tesniére, 76821 Mont Saint Aignan, Cedex (France); Loos, Pierre-François [Research School of Chemistry, Australian National University, Canberra ACT 2601 (Australia)

    2016-02-07

    Natural orbitals (NOs) are central constituents for evaluating correlation energies through efficient approximations. Here, we report the closed-form expression of the NOs of two-electron quantum rings, which are prototypical finite-extension systems and new starting points for the development of exchange-correlation functionals in density functional theory. We also show that the natural occupation numbers for these two-electron paradigms are in general non-vanishing and follow the same power law decay as atomic and molecular two-electron systems.

  19. Natural occupation numbers in two-electron quantum rings

    Science.gov (United States)

    Tognetti, Vincent; Loos, Pierre-François

    2016-02-01

    Natural orbitals (NOs) are central constituents for evaluating correlation energies through efficient approximations. Here, we report the closed-form expression of the NOs of two-electron quantum rings, which are prototypical finite-extension systems and new starting points for the development of exchange-correlation functionals in density functional theory. We also show that the natural occupation numbers for these two-electron paradigms are in general non-vanishing and follow the same power law decay as atomic and molecular two-electron systems.

  20. Natural occupation numbers in two-electron quantum rings.

    Science.gov (United States)

    Tognetti, Vincent; Loos, Pierre-François

    2016-02-07

    Natural orbitals (NOs) are central constituents for evaluating correlation energies through efficient approximations. Here, we report the closed-form expression of the NOs of two-electron quantum rings, which are prototypical finite-extension systems and new starting points for the development of exchange-correlation functionals in density functional theory. We also show that the natural occupation numbers for these two-electron paradigms are in general non-vanishing and follow the same power law decay as atomic and molecular two-electron systems.

  1. Superconductivity in a Repulsive Model

    DEFF Research Database (Denmark)

    Feldman, Joel; Knoerrer, Horst; Sinclair, Robert

    1997-01-01

    A two-dimensional system of Fermions with classical dispersion relationand a purely repulsive delta function pair potential generates the dominant attractive coupling in the third order Bethe-Salpeter approximation for the Cooper channel. This suggests that the ground state is an l=1 superconductor....

  2. Threshold photodetachment in a repulsive potential

    CERN Document Server

    Lindahl, Anton O; Hultgren, Hannes; Kiyan, Igor Yu; Pegg, David J; Walter, C Wesley; Hanstorp, Dag; 10.1103/PhysRevLett.108.033004

    2012-01-01

    We report on the first experimental observation of a new threshold behavior observed in the 5g partial channel in photodetachment of K-. It arises from the repulsive polarization interaction between the detached electron and the residual K(5g) atom, which has a large negative dipole polarizability. In order to account for the observation in the K(5g) channel, we have developed a semiclassical model that predicts an exponential energy dependence for the cross section. The measurements were made with collinear laser-ion beams and a resonance ionization detection scheme.

  3. Repulsive polarons and itinerant ferromagnetism in strongly polarized Fermi gases

    DEFF Research Database (Denmark)

    Massignan, Pietro; Bruun, Georg

    2011-01-01

    We analyze the properties of a single impurity immersed in a Fermi sea. At positive energy and scattering lengths, we show that the system possesses a well-defined but metastable excitation, the repulsive polaron, and we calculate its energy, quasiparticle residue and effective mass. From a therm...

  4. Characterizing repulsive gravity with curvature eigenvalues

    Science.gov (United States)

    Luongo, Orlando; Quevedo, Hernando

    2014-10-01

    Repulsive gravity has been investigated in several scenarios near compact objects by using different intuitive approaches. Here, we propose an invariant method to characterize regions of repulsive gravity, associated to black holes and naked singularities. Our method is based upon the behavior of the curvature tensor eigenvalues, and leads to an invariant definition of a repulsion radius. The repulsion radius determines a physical region, which can be interpreted as a repulsion sphere, where the effects due to repulsive gravity naturally arise. Further, we show that the use of effective masses to characterize repulsion regions can lead to coordinate-dependent results whereas, in our approach, repulsion emerges as a consequence of the spacetime geometry in a completely invariant way. Our definition is tested in the spacetime of an electrically charged Kerr naked singularity and in all its limiting cases. We show that a positive mass can generate repulsive gravity if it is equipped with an electric charge or an angular momentum. We obtain reasonable results for the spacetime regions contained inside the repulsion sphere whose size and shape depend on the value of the mass, charge and angular momentum. Consequently, we define repulsive gravity as a classical relativistic effect by using the geometry of spacetime only.

  5. Two-electron quantum ring in short pulses

    Institute of Scientific and Technical Information of China (English)

    Poonam Silotia; Rakesh Kumar Meena; Vinod Prasad

    2015-01-01

    The response of two-electron quantum ring system to the short laser pulses of different shapes in the presence of external static electric field is studied. The variation of transition probabilities of the two-electron quatum ring from ground state to excited states with a number of parameters is shown and explained. The energy levels and wavefunctions of the system in the presence of static electric field are found by solving the time-independent Schr ¨odinger equation numerically by finite difference method. The shape of the pulse plays a dominant role on the dynamics.

  6. Repulsive DNA-DNA interactions accelerate viral DNA packaging in phage phi29

    Science.gov (United States)

    Keller, Nicholas; delToro, Damian; Grimes, Shelley; Jardine, Paul J.; Smith, Douglas E.

    2016-01-01

    We use optical tweezers to study the effect of attractive versus repulsive DNA-DNA interactions on motor-driven viral packaging. Screening of repulsive interactions accelerates packaging, but induction of attractive interactions by spermidine3+ causes heterogeneous dynamics. Acceleration is observed in a fraction of complexes, but most exhibit slowing and stalling, suggesting that attractive interactions promote nonequilibrium DNA conformations that impede the motor. Thus, repulsive interactions facilitate packaging despite increasing the energy of the theoretical optimum spooled DNA conformation. PMID:24996111

  7. Repulsive DNA-DNA interactions accelerate viral DNA packaging in phage Phi29.

    Science.gov (United States)

    Keller, Nicholas; delToro, Damian; Grimes, Shelley; Jardine, Paul J; Smith, Douglas E

    2014-06-20

    We use optical tweezers to study the effect of attractive versus repulsive DNA-DNA interactions on motor-driven viral packaging. Screening of repulsive interactions accelerates packaging, but induction of attractive interactions by spermidine(3+) causes heterogeneous dynamics. Acceleration is observed in a fraction of complexes, but most exhibit slowing and stalling, suggesting that attractive interactions promote nonequilibrium DNA conformations that impede the motor. Thus, repulsive interactions facilitate packaging despite increasing the energy of the theoretical optimum spooled DNA conformation.

  8. Repulsive Casimir Force using metamaterials

    Science.gov (United States)

    Pappakrishnan, Venkatesh K.; Mundru, Pattabhiraju C.; Genov, Dentcho A.

    We investigate conditions for Casimir Force (CF) reversal between two parallel half-space metamaterial plates separated by air or vacuum at ambient temperatures. Practically, the Casimir effect can lead to stiction in nanoscale devices, degradation and decreased performance. While material realizations of repulsive CF has been proposed for high dielectric host materials, so far the CF reversal with air/vacuum as intermediate medium remain challenging. Here, we propose a two plate design based on artificial electromagnetic materials known as metamaterials. This configuration allows a simple analytical treatment that accurately describes the large and short distance asymptotics of CF and allows extraction of important parameters such as lower and upper cutoff gap distances that define the repulsive force window. A parametric study has been performed in terms of the plate's dielectric and magnetic plasma frequencies, plate separation distance and temperature. The parametric domain for achieving CF reversal is identified. If successfully implemented the proposed design could potentially result in frictionless bio-fluid transport devices, quantum levitation and coating for ultra-clean room environment.

  9. Majorana solutions to the two-electron problem

    CERN Document Server

    Esposito, S

    2012-01-01

    A review of the known different methods and results devised to study the two-electron atom problem, appeared in the early years of quantum mechanics, is given, with particular reference to the calculations of the ground state energy of helium. This is supplemented by several, unpublished results obtained around the same years by Ettore Majorana, which results did not convey in his published papers on the argument, and thus remained unknown until now. Particularly interesting, even for current research in atomic and nuclear physics, is a general variant of the variational method, developed by Majorana in order to take directly into account, already in the trial wavefunction, the action of the full Hamiltonian operator of a given quantum system. Moreover, notable calculations specialized to the study of the two-electron problem show the introduction of the remarkable concept of an effective nuclear charge different for the two electrons (thus generalizing previous known results), and an application of the pertu...

  10. Cucker-Smale Flocking with Bounded Cohesive and Repulsive Forces

    Directory of Open Access Journals (Sweden)

    Qiang Song

    2013-01-01

    Full Text Available This paper proposes two Cucker-Smale-type flocking models by introducing both cohesive and repulsive forces to second-order multiagent systems. Under some mild conditions on the initial state of the flocking system, it is shown that the velocity consensus of the agents can be reached independent of the parameter which describes the decay of communication rates. In particular, the collision between any two agents can always be avoided by designing an appropriate bounded repulsive function based on the initial energy of the flock. Numerical examples are given to demonstrate the effectiveness of the theoretical analysis.

  11. Enhanced compressibility due to repulsive interaction in the Harper model

    Science.gov (United States)

    Kraus, Yaacov E.; Zilberberg, Oded; Berkovits, Richard

    2014-04-01

    We study the interplay between a repulsive interaction and an almost staggered on-site potential in one dimension. Specifically, we address the Harper model for spinless fermions with nearest-neighbor repulsion, close to half filling. Using the density matrix renormalization group, we find that, in contrast to standard behavior, the system becomes more compressible as the repulsive interaction is increased. By deriving a low-energy effective model, we unveil the effect of interactions using mean-field analysis: The density of a narrow band around half filling is anticorrelated with the on-site potential, whereas the density of lower occupied bands follows the potential and strengthens it. As a result, the states around half filling are squeezed by the background density, their band becomes flatter, and the compressibility increases.

  12. Of Matter Less Repulsive than a Cosmological Constant

    CERN Document Server

    Cornish, N J; Cornish, Neil J.; Starkman, Glenn D.

    1998-01-01

    The case grows ever stronger that the average density of matter, ordinary and dark, is less than the critical density required for a flat universe. However, most of determinations of the mass density have been dynamical, hence sensitive only to matter which is clustered at or below the scale of the observed dynamical systems. The density may still be critical if there is a dark matter component which is relatively smooth on the scales of galaxies or clusters. Thoughts on this matter have focused on the possibility of an effective cosmological constant or vacuum energy. In this letter we examine an alternative possibility - that there is a second component to the dark matter which has a repulsive self-interaction. We show that given even very weak self-repulsion, this dark matter would remain unclustered. While this repulsive alternative is perhaps aptly named, it is arguably at least as palatable as a cosmological constant.

  13. Excitations and benchmark ensemble density functional theory for two electrons

    CERN Document Server

    Pribram-Jones, Aurora; Trail, John R; Burke, Kieron; Needs, Richard J; Ullrich, Carsten A

    2014-01-01

    A new method for extracting ensemble Kohn-Sham potentials from accurate excited state densities is applied to a variety of two electron systems, exploring the behavior of exact ensemble density functional theory. The issue of separating the Hartree energy and the choice of degenerate eigenstates is explored. A new approximation, spin eigenstate Hartree-exchange (SEHX), is derived. Exact conditions that are proven include the signs of the correlation energy components, the virial theorem for both exchange and correlation, and the asymptotic behavior of the potential for small weights of the excited states. Many energy components are given as a function of the weights for two electrons in a one-dimensional flat box, in a box with a large barrier to create charge transfer excitations, in a three-dimensional harmonic well (Hooke's atom), and for the He atom singlet-triplet ensemble, singlet-triplet-singlet ensemble, and triplet bi-ensemble.

  14. Excitations and benchmark ensemble density functional theory for two electrons

    Energy Technology Data Exchange (ETDEWEB)

    Pribram-Jones, Aurora; Burke, Kieron [Department of Chemistry, University of California-Irvine, Irvine, California 92697 (United States); Yang, Zeng-hui; Ullrich, Carsten A. [Department of Physics and Astronomy, University of Missouri, Columbia, Missouri 65211 (United States); Trail, John R.; Needs, Richard J. [Theory of Condensed Matter Group, Cavendish Laboratory, University of Cambridge, Cambridge CB3 0HE (United Kingdom)

    2014-05-14

    A new method for extracting ensemble Kohn-Sham potentials from accurate excited state densities is applied to a variety of two-electron systems, exploring the behavior of exact ensemble density functional theory. The issue of separating the Hartree energy and the choice of degenerate eigenstates is explored. A new approximation, spin eigenstate Hartree-exchange, is derived. Exact conditions that are proven include the signs of the correlation energy components and the asymptotic behavior of the potential for small weights of the excited states. Many energy components are given as a function of the weights for two electrons in a one-dimensional flat box, in a box with a large barrier to create charge transfer excitations, in a three-dimensional harmonic well (Hooke's atom), and for the He atom singlet-triplet ensemble, singlet-triplet-singlet ensemble, and triplet bi-ensemble.

  15. Repulsion-based model for contact angle saturation in electrowetting.

    Science.gov (United States)

    Ali, Hassan Abdelmoumen Abdellah; Mohamed, Hany Ahmed; Abdelgawad, Mohamed

    2015-01-01

    We introduce a new model for contact angle saturation phenomenon in electrowetting on dielectric systems. This new model attributes contact angle saturation to repulsion between trapped charges on the cap and base surfaces of the droplet in the vicinity of the three-phase contact line, which prevents these surfaces from converging during contact angle reduction. This repulsion-based saturation is similar to repulsion between charges accumulated on the surfaces of conducting droplets which causes the well known Coulombic fission and Taylor cone formation phenomena. In our model, both the droplet and dielectric coating were treated as lossy dielectric media (i.e., having finite electrical conductivities and permittivities) contrary to the more common assumption of a perfectly conducting droplet and perfectly insulating dielectric. We used theoretical analysis and numerical simulations to find actual charge distribution on droplet surface, calculate repulsion energy, and minimize energy of the total system as a function of droplet contact angle. Resulting saturation curves were in good agreement with previously reported experimental results. We used this proposed model to predict effect of changing liquid properties, such as electrical conductivity, and system parameters, such as thickness of the dielectric layer, on the saturation angle, which also matched experimental results.

  16. CMS: Simulated Higgs to two jets and two electrons

    CERN Multimedia

    1997-01-01

    This track is an example of simulated data modelled for the CMS detector on the Large Hadron Collider (LHC) at CERN, which will begin taking data in 2008. Here a Higgs boson is produced which decays into two jets of hadrons and two electrons. The lines represent the possible paths of particles produced by the proton-proton collision in the detector while the energy these particles deposit is shown in blue.

  17. Repulsive Casimir and Casimir-Polder Forces

    CERN Document Server

    Milton, Kimball A; Parashar, Prachi; Pourtolami, Nima; Brevik, Iver; Ellingsen, Simen A

    2012-01-01

    Casimir and Casimir-Polder repulsion have been known for more than 50 years. The general "Lifshitz" configuration of parallel semi-infinite dielectric slabs permits repulsion if they are separated by a dielectric fluid that has a value of permittivity that is intermediate between those of the dielectric slabs. This was indirectly confirmed in the 1970s, and more directly by Capasso's group recently. It has also been known for many years that electrically and magnetically polarizable bodies can experience a repulsive quantum vacuum force. More amenable to practical application are situations where repulsion could be achieved between ordinary conducting and dielectric bodies in vacuum. The status of the field of Casimir repulsion with emphasis on recent developments will be reviewed. Here, stress will be placed on analytic developments, especially of Casimir-Polder (CP) interactions between anisotropically polarizable atoms, and CP interactions between anisotropic atoms and bodies that also exhibit anisotropy, ...

  18. Repulsion between oppositely charged planar macroions.

    Directory of Open Access Journals (Sweden)

    YongSeok Jho

    Full Text Available The repulsive interaction between oppositely charged macroions is investigated using Grand Canonical Monte Carlo simulations of an unrestricted primitive model, including the effect of inhomogeneous surface charge and its density, the depth of surface charge, the cation size, and the dielectric permittivity of solvent and macroions, and their contrast. The origin of the repulsion is a combination of osmotic pressure and ionic screening resulting from excess salt between the macroions. The excess charge over-reduces the electrostatic attraction between macroions and raises the entropic repulsion. The magnitude of the repulsion increases when the dielectric constant of the solvent is lowered (below that of water and/or the surface charge density is increased, in good agreement with experiment. Smaller size of surface charge and the cation, their discreteness and mobility are other factors that enhance the repulsion and charge inversion phenomenons.

  19. Enhancing Casimir repulsion via topological insulator multilayers

    Science.gov (United States)

    Zeng, Ran; Chen, Liang; Nie, Wenjie; Bi, Meihua; Yang, Yaping; Zhu, Shiyao

    2016-08-01

    We propose to observe the enhanced Casimir repulsion between two parallel multilayer walls made of alternating layers of a topological insulator (TI) and a normal insulator. Based on the transfer matrix method, the Fresnel coefficients matrix is generalized to apply to the TI multilayer structure. The Casimir repulsion under the influence of the magnetization orientation in the magnetic coatings on TI layer surfaces, the layer thicknesses, and the topological magnetoelectric polarizability, is investigated. We show that, for the multilayer structures with parallel magnetization on the TI layer surfaces, it is possible to enhance the repulsion by increasing the TI layer number, which is due to the accumulation of the contribution to the repulsion from the polarization rotation effect occurring on each TI layer surface. Generally, in the distance region where there is Casimir attraction between semi-infinite TIs, the force may turn into repulsion in TI multilayer structure, and in the region of repulsion for semi-infinite TI, the repulsive force can be enhanced in magnitude, the enhancement tends to a maximum while the structure contains sufficiently many layers.

  20. Toward an invariant definition of repulsive gravity

    CERN Document Server

    Luongo, Orlando

    2010-01-01

    A remarkable property of naked singularities in general relativity is their repulsive nature. The effects generated by repulsive gravity are usually investigated by analyzing the trajectories of test particles which move in the effective potential of a naked singularity. This method is, however, coordinate and observer dependent. We propose to use the properties of the Riemann tensor in order to establish in an invariant manner the regions where repulsive gravity plays a dominant role. In particular, we show that in the case of the Kerr-Newman singularity and its special subcases the method delivers plausible results.

  1. Dissipative two-electron transfer: A numerical renormalization group study

    Science.gov (United States)

    Tornow, Sabine; Bulla, Ralf; Anders, Frithjof B.; Nitzan, Abraham

    2008-07-01

    We investigate nonequilibrium two-electron transfer in a model redox system represented by a two-site extended Hubbard model and embedded in a dissipative environment. The influence of the electron-electron interactions and the coupling to a dissipative bosonic bath on the electron transfer is studied in different temperature regimes. At high temperatures, Marcus transfer rates are evaluated, and at low temperatures, we calculate equilibrium and nonequilibrium population probabilities of the donor and acceptor with the nonperturbative numerical renormalization group approach. We obtain the nonequilibrium dynamics of the system prepared in an initial state of two electrons at the donor site and identify conditions under which the electron transfer involves one concerted two-electron step or two sequential single-electron steps. The rates of the sequential transfer depend nonmonotonically on the difference between the intersite and on-site Coulomb interaction, which become renormalized in the presence of the bosonic bath. If this difference is much larger than the hopping matrix element, the temperature as well as the reorganization energy, simultaneous transfer of both electrons between donor and acceptor can be observed.

  2. Micro-electromechanical memory bit based on magnetic repulsion

    Science.gov (United States)

    López-Suárez, Miquel; Neri, Igor

    2016-09-01

    A bistable micro-mechanical system based on magnetic repulsion is presented exploring its applicability as memory unit where the state of the bit is encoded in the rest position of a deflected cantilever. The non-linearity induced on the cantilever can be tuned through the magnetic interaction intensity between the cantilever magnet and the counter magnet in terms of geometrical parameters. A simple model provides a sound prediction of the behavior of the system. Finally, we measured the energy required to store a bit of information on the system that, for the considered protocols, is bounded by the energy barrier separating the two stable states.

  3. Ultralight repulsive dark matter and BEC

    Science.gov (United States)

    Fan, JiJi

    2016-12-01

    Ultralight scalar dark matter with mass at or below the eV scale and pressure from repulsive self-interaction could form a Bose-Einstein condensate in the early Universe and maybe in galaxies as well. It has been suggested to be a possible solution to the cusp/core problem or even to explain MOND phenomenology. In this paper, I initiate a study of possible self-interactions of ultralight scalar dark matter from the particle physics point of view. To protect its mass, the scalar dark matter is identified as a pseudo Nambu-Goldstone boson (pNGB). Quite a few pNGB models with different potentials such as the QCD axion and the dilaton lead to attractive self-interactions. Yet if an axion is a remnant of a 5D gauged U(1) symmetry, its self-interactions could be repulsive provided the masses and charges of the 5D matter contributing to its potential satisfy certain constraints. Collective symmetry breaking could also lead to a repulsive self-interaction yet with too large a strength that is ruled out by Bullet Cluster constraints. I also discuss cosmological and astrophysical constraints on ultralight repulsive dark matter in terms of a parametrization motivated by particle physics considerations.

  4. Electromagnetic-Repulsion Systems For Deicing Aircraft

    Science.gov (United States)

    Smith, Samuel O.; Zieve, Peter

    1994-01-01

    Improved eddy-current electromagnetic-repulsion deicing systems developed for use on variety of exterior aircraft surfaces like leading edges of wings, engine inlets, propellers, and helicopter rotors. Fit to exterior surfaces, as retrofits or original equipment. Systems light in weight, consume little average power, and capable of protecting against severe icing conditions.

  5. A soundtrack between allurement and repulsion

    DEFF Research Database (Denmark)

    Have, Iben

    2011-01-01

    By mixing industrial, metallic sounds and organic, throaty sounds, Kitchen Sink creates an acoustic universe which is at once repulsive and alluring. The article takes a phenomenological and deep listening approach to investigate how the soundtrack of Kitchen Sink contributes to the ambiguous...... narrative of the film....

  6. Dynamics of two-electron excitations in helium

    Energy Technology Data Exchange (ETDEWEB)

    Caldwell, C.D.; Menzel, A.; Frigo, S.P. [Univ. of Central Florida, Orlando, FL (United States)] [and others

    1997-04-01

    Excitation of both electrons in helium offers a unique window for studying electron correlation at the most basic level in an atom in which these two electrons and the nucleus form a three-body system. The authors utilized the first light available at the U-8 undulator-SGM monochromator beamline to investigate the dynamic parameters, partial cross sections, differential cross sections, and photoelectron angular distribution parameters ({beta}), with a high resolving power for the photon beam and at the highly differential level afforded by the use of their electron spectrometer. In parallel, they carried out detailed calculations of the relevant properties by a theoretical approach that is based on the hyperspherical close-coupling method. Partial photoionization cross sections {sigma}{sub n}, and photoelectron angular distributions {beta}{sub n} were measured for all possible final ionic states He{sup +}(n) in the region of the double excitations N(K,T){sup A} up to the N=5 threshold. At a photon energy bandpass of 12 meV below the thresholds N=3, 4, and 5, this level of differentiation offers the most critical assessment of the dynamics of the two-electron excitations to date. The experimental data were seen to be very well described by the most advanced theoretical calculations.

  7. Frustrated double ionization in two-electron triatomic molecules

    Science.gov (United States)

    Chen, A.; Price, H.; Staudte, A.; Emmanouilidou, A.

    2016-10-01

    Using a semiclassical model, we investigate frustrated double ionization (FDI) in D3+ , a two-electron triatomic molecule, when driven by an intense, linearly polarized, near-infrared (800 nm) laser field. We compute the kinetic energy release of the nuclei and find a good agreement between experiment and our model. We explore the two pathways of FDI and show that, with increasing field strength, over-the-barrier ionization overtakes tunnel ionization as the underlying mechanism of FDI. Moreover, we compute the angular distribution of the ion fragments for FDI and identify a feature that can potentially be observed experimentally and is a signature of only one of the two pathways of FDI.

  8. Optimal Cooperative Searching Using Purely Repulsive Interactions

    CERN Document Server

    Tani, Noriyuki P; Quint, David A; Gopinathan, Ajay

    2013-01-01

    Foraging, either solitarily or collectively, is a necessary behavior for survival that is demonstrated by many organisms. Foraging can be collectively optimized by utilizing communication between the organisms. Examples of such communication range from high level strategic foraging by animal groups to rudimentary signaling among unicellular organisms. Here we systematically study the simplest form of communication via long range repulsive interactions between two diffusing Brownian searchers on a one-dimensional lattice. We show that the mean first passage time for either of them to reach a fixed target depends non-monotonically on the range of the interaction and can be optimized for a repulsive range that is comparable to the average spacing between searchers. Our results suggest that even the most rudimentary form of collective searching does in fact lower the search time for the foragers suggesting robust mechanisms for search optimization in cellular communities

  9. Implications of Cosmic Repulsion for Gravitational Theory

    CERN Document Server

    Mannheim, P D

    1998-01-01

    In this paper we present a general, model independent analysis of a recently detected apparent cosmic repulsion, and discuss its potential implications for gravitational theory. In particular, we show that a negatively spatially curved universe acts like a diverging refractive medium, to thus naturally cause galaxies to accelerate away from each other. Additionally, we show that it is possible for a cosmic acceleration to only be temporary, with some accelerating universes actually being able to subsequently recontract.

  10. Ultralight Repulsive Dark Matter and BEC

    CERN Document Server

    Fan, JiJi

    2016-01-01

    Ultralight scalar dark matter with mass at or below the eV scale and pressure from repulsive self-interaction could form a Bose-Einstein condensate in the early Universe and maybe in galaxies as well. It has been suggested to be a possible solution to the cusp/core problem or even to explain MOND phenomenology. In this paper, I initiate a study of possible self-interactions of ultralight scalar dark matter from the particle physics point of view. To protect its mass, the scalar dark matter is identified as a pseudo Nambu-Goldstone boson (pNGB). Quite a few pNGB models with different potentials such as the QCD axion and the dilaton lead to attractive self-interactions. Yet if an axion is a remnant of a 5D gauged U(1) symmetry, its self-interactions could be repulsive provided the masses and charges of the 5D matter contributing to its potential satisfy certain constraints. Collective symmetry breaking could also lead to a repulsive self-interaction yet with too large a strength that is ruled out by Bullet Clus...

  11. General relativistic polytropes with a repulsive cosmological constant

    CERN Document Server

    Stuchlík, Zdeněk; Novotný, Jan

    2016-01-01

    Spherically symmetric equilibrium configurations of perfect fluid obeying a polytropic equation of state are studied in spacetimes with a repulsive cosmological constant. The configurations are specified in terms of three parameters---the polytropic index $n$, the ratio of central pressure and central energy density of matter $\\sigma$, and the ratio of energy density of vacuum and central density of matter $\\lambda$. The static equilibrium configurations are determined by two coupled first-order nonlinear differential equations that are solved by numerical methods with the exception of polytropes with $n=0$ corresponding to the configurations with a uniform distribution of energy density, when the solution is given in terms of elementary functions. The geometry of the polytropes is conveniently represented by embedding diagrams of both the ordinary space geometry and the optical reference geometry reflecting some dynamical properties of the geodesic motion. The polytropes are represented by radial profiles of...

  12. Repulsive effects of hydrophobic diamond thin films on biomolecule detection

    Energy Technology Data Exchange (ETDEWEB)

    Ruslinda, A. Rahim, E-mail: ruslindarahim@gmail.com [Institute of Nano Electronic Engineering, Universiti Malaysia Perlis, Jln Kgr-Alor Setar, Seriab, 01000 Kangar, Perlis (Malaysia); Department of Nano Science and Nano Engineering, School of Advance Science and Engineering, Ohkubo 3-4-1, Shinjuku, 169-8555 Tokyo (Japan); Ishiyama, Y. [Department of Nano Science and Nano Engineering, School of Advance Science and Engineering, Ohkubo 3-4-1, Shinjuku, 169-8555 Tokyo (Japan); Penmatsa, V. [Department of Mechanical and Materials Engineering, Florida International University, 10555 West Flagler Street, Miami, FL 33174 (United States); Ibori, S.; Kawarada, H. [Department of Nano Science and Nano Engineering, School of Advance Science and Engineering, Ohkubo 3-4-1, Shinjuku, 169-8555 Tokyo (Japan)

    2015-02-15

    Highlights: • We report the effect of fluorine plasma treatment on diamond thin film to resist the nonspecific adsorption of biomolecules. • The diamond thin film were highly hydrophobic with a surface energy value of ∼25 mN/m. • The repulsive effect shows excellent binding efficiency for both DNA and HIV-1 Tat protein. - Abstract: The repulsive effect of hydrophobic diamond thin film on biomolecule detection, such as single-nucleotide polymorphisms and human immunodeficiency virus type 1 trans-activator of transcription peptide protein detection, was investigated using a mixture of a fluorine-, amine-, and hydrogen-terminated diamond surfaces. These chemical modifications lead to the formation of a surface that effectively resists the nonspecific adsorption of proteins and other biomolecules. The effect of fluorine plasma treatment on elemental composition was also investigated via X-ray photoelectron spectroscopy (XPS). XPS results revealed a fluorocarbon layer on the diamond thin films. The contact angle measurement results indicated that the fluorine-treated diamond thin films were highly hydrophobic with a surface energy value of ∼25 mN/m.

  13. Role of Interactions in Electronic Structure of a Two-Electron Quantum Dot Molecule

    Institute of Scientific and Technical Information of China (English)

    DONG Qing-Rui; XU Ying-Qiang; ZHANG Shi-Yong; NIU Zhi-Chuan

    2004-01-01

    @@ We have studied a two-electron quantum dot molecule in a magnetic field. The electron interaction is treated accurately by the direct diagonalization of the Hamiltonian matrix. We calculate two lowest energy levels of the two-electron quantum dot molecule in a magnetic field. Our results show that the electron interactions are significant, as they can change the total spin of the two-electron ground state of the system by adjusting the magnetic field between S = 0 and S = 1. The energy difference △E between the lowest S = 0 and S = 1 states is shown as a function of the axial magnetic field. We found that the energy difference between the lowest S = 0 and S = 1 states in the strong-B S = 0 state varies linearly. Our results provide a possible realization for a qubit to be fabricated by current growth techniques.

  14. Geometric constructions for repulsive gravity and quantization

    Energy Technology Data Exchange (ETDEWEB)

    Hohmann, Manuel

    2010-11-15

    In this thesis we present two geometric theories designed to extend general relativity. It can be seen as one of the aims of such theories to model the observed accelerating expansion of the universe as a gravitational phenomenon, or to provide a mathematical structure for the formulation of quantum field theories on curved spacetimes and quantum gravity. This thesis splits into two parts: In the first part we consider multimetric gravity theories containing N>1 standard model copies which interact only gravitationally and repel each other in the Newtonian limit. The dynamics of each of the standard model copies is governed by its own metric tensor. We show that the antisymmetric case, in which the mutual repulsion between the different matter sectors is of equal strength compared to the attractive gravitational force within each sector, is prohibited by a no-go theorem for N=2. We further show that this theorem does not hold for N>2 by explicitly constructing an antisymmetric multimetric repulsive gravity theory. We then examine several properties of this theory. Most notably, we derive a simple cosmological model and show that the accelerating expansion of the late universe can indeed be explained by the mutual repulsion between the different matter sectors. We further present a simple model for structure formation and show that our model leads to the formation of filament-like structures and voids. Finally, we show that multimetric repulsive gravity is compatible with high-precision solar system data using the parametrized post-Newtonian formalism. In the second part of the thesis we propose a mathematical model of quantum spacetime as an infinite-dimensional manifold locally homeomorphic to an appropriate Schwartz space. This extends and unifies both the standard function space construction of quantum mechanics and the differentiable manifold structure of classical spacetime. In this picture we demonstrate that classical spacetime emerges as a finite

  15. Casimir-Polder repulsion: Polarizable atoms, cylinders, spheres, and ellipsoids

    CERN Document Server

    Milton, Kimball A; Pourtolami, Nima; Brevik, Iver

    2012-01-01

    Recently, the topic of Casimir repulsion has received a great deal of attention, largely because of the possibility of technological application. The general subject has a long history, going back to the self-repulsion of a conducting spherical shell and the repulsion between a perfect electric conductor and a perfect magnetic conductor. Recently it has been observed that repulsion can be achieved between ordinary conducting bodies, provided sufficient anisotropy is present. For example, an anisotropic polarizable atom can be repelled near an aperture in a conducting plate. Here we provide new examples of this effect, including the repulsion on such an atom moving on a trajectory nonintersecting a conducting cylinder; in contrast, such repulsion does not occur outside a sphere. Classically, repulsion does occur between a conducting ellipsoid placed in a uniform electric field and an electric dipole. The Casimir-Polder force between an anisotropic atom and an anisotropic dielectric semispace does not exhibit r...

  16. Face aftereffects involve local repulsion, not renormalization.

    Science.gov (United States)

    Storrs, Katherine R; Arnold, Derek H

    2015-01-01

    After looking at a photograph of someone for a protracted period (adaptation), a previously neutral-looking face can take on an opposite appearance in terms of gender, identity, and other attributes-but what happens to the appearance of other faces? Face aftereffects have repeatedly been ascribed to perceptual renormalization. Renormalization predicts that the adapting face and more extreme versions of it should appear more neutral after adaptation (e.g., if the adaptor was male, it and hyper-masculine faces should look more feminine). Other aftereffects, such as tilt and spatial frequency, are locally repulsive, exaggerating differences between adapting and test stimuli. This predicts that the adapting face should be little changed in appearance after adaptation, while more extreme versions of it should look even more extreme (e.g., if the adaptor was male, it should look unchanged, while hyper-masculine faces should look even more masculine). Existing reports do not provide clear evidence for either pattern. We overcame this by using a spatial comparison task to measure the appearance of stimuli presented in differently adapted retinal locations. In behaviorally matched experiments we compared aftereffect patterns after adapting to tilt, facial identity, and facial gender. In all three experiments data matched the predictions of a locally repulsive, but not a renormalizing, aftereffect. These data are consistent with the existence of similar encoding strategies for tilt, facial identity, and facial gender.

  17. Proton Collision Event with 2 Electrons & 2 Muons (Actual Event) An animation of an actual ATLAS proton collision event in 2011. The two muons are detailed as long blue tracks, the two electrons as short blue tracks matching green clusters of energy in the calorimeters which lie outside the inner tracking detector. source: http://www.atlas.ch/multimedia/2-electron-2-muon-event.html

    CERN Multimedia

    ATLAS Experiment

    2011-01-01

    Proton Collision Event with 2 Electrons & 2 Muons (Actual Event) An animation of an actual ATLAS proton collision event in 2011. The two muons are detailed as long blue tracks, the two electrons as short blue tracks matching green clusters of energy in the calorimeters which lie outside the inner tracking detector. source: http://www.atlas.ch/multimedia/2-electron-2-muon-event.html

  18. ATLAS proton-proton event containing two electrons and two muons

    CERN Multimedia

    ATLAS Collaboration

    2011-01-01

    An event with two identified muons and two identified electrons from a proton- proton collision in ATLAS. This event is consistent with coming from two Z particles decaying: one Z decays to two muons, the other to two electrons. Such events are produced by Standard Model processes without Higgs particles. They are also a possible signature for Higgs particle production, but many events must be analysed together in order to tell if there is a Higgs signal. The two muons are picked out as red tracks penetrating right through the detector. The two electrons are picked out as green tracks in the central, inner detector, matching narrow green clusters of energy in the barrel part of the calorimeters. The inset at the bottom right shows a map of the energy seen in the detector: the two big yellow spikes correspond to the two electrons.

  19. On the Beebe-Linderberg two-electron integral approximation

    Science.gov (United States)

    Røeggen, I.; Wisløff-Nilssen, E.

    1986-12-01

    The Beebe-Linderberg two-electron integral approximation, which is generated by a Cholesky decomposition of the two-electron integral matrix ([μν|λσ]), is slightly modified. On the basis of test calculations, two key questions concerning this approximation are discussed: The numerical rank of the two-electron integral matrix and the relationship between the integral threshold and electronic properties. The numerical results presented in this work suggest that the modified Beebe-Linderberg approximation might be considered as an alternative to effective core potential methods.

  20. Observation of Attractive and Repulsive Polarons in a Bose-Einstein Condensate

    DEFF Research Database (Denmark)

    Jørgensen, Nils B.; Wacker, Lars; Skalmstang, Kristoffer Theis;

    2016-01-01

    for an impurity interacting with a Bose-Einstein condensate (BEC). We measure the energy of the impurity both for attractive and repulsive interactions with the BEC, and find excellent agreement with theories that incorporate three-body correlations, both in the weak-coupling limits and across unitarity. Our...

  1. Photodetachment Microscope with Repulsive Coulomb Field

    CERN Document Server

    Golovinski, P A

    2011-01-01

    Investigation of electronic waves with high coherence in photodetachment of a negative ion gives a physical basis to develop the holographic electronic microscopy with high resolution. The interference pattern is considered in the framework of steady-state wave approach. In semiclassical approximation, an outgoing wave is described by the amplitude slowly varying along a trajectory. Quantum description of electron photodetachment from negative ion is formulated with the help of the inhomogeneous Schr\\"odinger equation. Its asymptotic solution is expressed in terms of the Green function that has exact expression for the homogeneous electric field and the Coulomb field. It is demonstrated that repulsive Coulomb field is effective for magnification of the interference pattern at a short distance from an ion. For the first time, as shown for this case, the interference pattern in asymptotic area can be calculated by means of global semiclassical approximation or, a little more roughly, by simple uniform field app...

  2. A Model of Lexical Attraction and Repulsion

    CERN Document Server

    Beeferman, D; Lafferty, G D; Beeferman, Doug; Berger, Adam; Lafferty, John

    1997-01-01

    This paper introduces new methods based on exponential families for modeling the correlations between words in text and speech. While previous work assumed the effects of word co-occurrence statistics to be constant over a window of several hundred words, we show that their influence is nonstationary on a much smaller time scale. Empirical data drawn from English and Japanese text, as well as conversational speech, reveals that the ``attraction'' between words decays exponentially, while stylistic and syntactic contraints create a ``repulsion'' between words that discourages close co-occurrence. We show that these characteristics are well described by simple mixture models based on two-stage exponential distributions which can be trained using the EM algorithm. The resulting distance distributions can then be incorporated as penalizing features in an exponential language model.

  3. A repulsive magnetic force driven translation micromirror

    Science.gov (United States)

    Xue, Yuan; Zuo, Hui; He, Siyuan

    2017-10-01

    This paper presents a repulsive magnetic force driven micromirror with large displacement and high surface quality which well solves the limitation of the previous design, i.e. large variation in translation starting position and low repeatability, caused by the touching points between the moving film and substrate before and in operation. The new design utilizes a driving mechanism, i.e. permanent magnet ring above and electromagnet underneath the moving film, to lift the moving film from touching the substrate and generate a repulsive magnetic force (instead of attractive force in the previous design) to push the moving film up and away from the substrate for translation. Due to the touching, the previous design has to pre-oscillate for 20–30 min at 1 Hz before usage (after resting for a few hours) to reduce the starting position variation from ~15 µm to 3–4 µm. Even after the pre-oscillation, the repeatability is still low, which is 14.2% because of the touching in operation. In the design presented in this paper, the touching between the moving film and the substrate is completely eliminated before and in operation. As a result, the starting position of the translating mirror is constant each time and the repeatability is  <1%. In addition, this design does not need the residual stress gradient to curve up the moving film. The maximum displacement of 144 µm can be achieved when 140 mA current is applied on the electromagnet. As an application, the micromirror is used as the movable mirror in a Michelson interferometer to measure the wavelength of a laser beam. The result shows a measurement accuracy of 2.19% for a 532 nm laser beam.

  4. Study of two-electron jumps in relaxation of Coulomb glasses

    Energy Technology Data Exchange (ETDEWEB)

    Bergli, J. [Department of Physics, University of Oslo, Blindern (Norway); Somoza, A.M.; Ortuno, M. [Departamento de Fisica - CIOyN, Universidad de Murcia (Spain)

    2009-12-15

    A long-standing debate in the theory of hopping insulators concerns the role of multi-electron transitions in the dynamics of the system. The natural assumption is that as temperature is lowered, two-electron transitions will play an increasingly important role since they provide a way of tunneling through additional energy barriers which would be energetically unfavorable as successive one-electron transitions. This was disputed in[1], but later it was seen in[2]. The reason for this discrepancy is not clear and deserves further attention. One point where the two approaches diverged was in the selection and weighting of the two-electron transitions relative to one-electron transitions. We present calculations of the transition rates to second order in the tunneling matrix element, which will be used in improved numerical studies. We compare results for only one-electron jumps with results including also two-electron jumps. (Abstract Copyright [2009], Wiley Periodicals, Inc.)

  5. RGM is a repulsive guidance molecule for retinal axons

    DEFF Research Database (Denmark)

    Monnier, Philippe P; Sierra, Ana; Macchi, Paolo;

    2002-01-01

    the temporal half, is guided by repulsive cues expressed in a graded fashion in the optic tectum, part of the midbrain. Here we report the cloning and functional characterization of a membrane-associated glycoprotein, which we call RGM (repulsive guidance molecule). This molecule shares no sequence homology...

  6. Two-dimensional inverted pendulum using repulsive magnetic levitation

    Energy Technology Data Exchange (ETDEWEB)

    Eirich, Max; Ishino, Yuji; Takasaki, Masaya; Mizuno, Takeshi [Saitama Univ. (Japan). Dept. of Mechanical Engineering

    2010-07-01

    The active control of two-degree-of-freedom motion of the repulsive levitated object (floator) is studied. In this system of permanent magnets, the vertical motions of the rotor are passively supported by repulsive forces between the permanent magnets. The inclination angle is actively stabilized using the motion control of additional magnets. (orig.)

  7. Supermassive galactic centre with repulsive gravity

    CERN Document Server

    Marshall, Trevor W

    2013-01-01

    Repulsive gravity has its origin in the 1939 article of Oppenheimer and Snyder which describes a collapsar, that is an idealized star of non-interacting material (dust) collapsing under its own gravity. The stellar material has a final state resembling a football, that is a significant part of it is concentrated in a thin surface shell. An interior pressure is exerted by the strong gravitational field, equivalent to a negative mass. However, the OS solution has been misunderstood, the shell's position being incorrectly identified with the "event horizon" in black-hole theory. By expressing the OS metric in the preferred frame of harmonic coordinates, as advocated by N. Rosen and V. A. Fock, we obtain a description of the gravitational force field and thereby explain the football-like mass distribution. While half the material is concentrated in a shell occupying a small fraction of the radius, some material is spread throughout the interior, unlike the concentration in a black hole singularity. We deal with t...

  8. Cores in Dwarf Galaxies from Fermi Repulsion

    CERN Document Server

    Randall, Lisa; Unwin, James

    2016-01-01

    We show that Fermi repulsion can lead to cored density profiles in dwarf galaxies for sub-keV fermionic dark matter. We treat the dark matter as a quasi-degenerate self-gravitating Fermi gas and calculate its density profile assuming hydrostatic equilibrium. We find that suitable dwarf galaxy cores of larger than 130 pc can be achieved for fermion dark matter with mass in the range 70 eV - 400 eV. While in conventional dark matter scenarios, such sub-keV thermal dark matter would be excluded by free streaming bounds, the constraints are ameliorated in models with dark matter at lower temperature than conventional thermal scenarios, such as the Flooded Dark Matter model that we have previously considered. Modifying the arguments of Tremaine and Gunn we derive a conservative lower bound on the mass of fermionic dark matter of 70 eV and a stronger lower bound from Lyman-$\\alpha$ clouds of about 470 eV, leading to slightly smaller cores than have been observed. We comment on this result and how the tension is rel...

  9. Attosecond-correlated dynamics of two electrons in argon

    Indian Academy of Sciences (India)

    V Sharma; N Camus; B Fischer; M Kremer; A Rudenko; B Bergues; M Kuebel; N G Johnson; M F Kling; T Pfeifer; J Ullrich; R Moshammer

    2014-01-01

    In this work we explored strong field-induced decay of doubly excited transient Coulomb complex Ar** → Ar2++2. We measured the correlated two-electron emission as a function of carrier envelop phase (CEP) of 6 fs pulses in the non-sequential double ionization (NSDI) of argon. Classical model calculations suggest that the intermediate doubly excited Coulomb complex loses memory of its formation dynamics. We estimated the ionization time difference between the two electrons from NSDI of argon and it is 200 ± 100 as (N Camus et al, Phys. Rev. Lett. 108, 073003 (2012)).

  10. Electron Bifurcation: Thermodynamics and Kinetics of Two-Electron Brokering in Biological Redox Chemistry

    Energy Technology Data Exchange (ETDEWEB)

    King, Paul W [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Lubner, Carolyn E [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Mulder, David W [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Zhang, Peng [Duke University; Yuly, Jonathon [Duke University; Peters, John W. [Washington State University; Beratan, David N. [Duke University

    2017-09-06

    How can proteins drive two electrons from a redox active donor onto two acceptors at very different potentials and distances? And how can this transaction be conducted without dissipating very much energy or violating the laws of thermodynamics? Nature appears to have addressed these challenges by coupling thermodynamically uphill and downhill electron transfer reactions, using two-electron donor cofactors that have very different potentials for the removal of the first and second electron. Although electron bifurcation is carried out with near perfection from the standpoint of energy conservation and electron delivery yields, it is a biological energy transduction paradigm that has only come into focus recently. This Account provides an exegesis of the biophysical principles that underpin electron bifurcation.

  11. Fourier transform technique in variational treatment of two-electron parabolic quantum dot

    Institute of Scientific and Technical Information of China (English)

    S.(S)akiro(g)lu; A.Yildiz; (U).Dogan; K.Akgüng(o)r; H.Epik; Y.Ergün; H.Sarl; I.S(o)kmen

    2009-01-01

    In this work,we propose an efficient method of reducing the computational effort of variational calculation with a Hylleraas-like trial wavefunction.The method consists of introducing integral transforms for the terms as r12k exp (-λr12)which provide the calculation of the expectation value of energy and the relevant matrix elements to be done analytically over single-electron coordinates instead of Hylleraas coordinates.We have used this method to calculate the ground state energy of a two-electron system in a spherical dot and a disk-like quantum dot separately.Under parabolic confinement potential and within effective mass approximation size and shape effects of quantum dots on the ground state energy of two electrons have been investigated.The calculation shows that our results even with a small number of basis states axe in good agreement with previous theoretical results.

  12. Quantum Size Effects on Two Electrons and Two Holes in Double-Layer Quantum Dots

    Institute of Scientific and Technical Information of China (English)

    XIE Wen-Fang; ZHU Wu

    2002-01-01

    We propose a procedure to solve exactly the Schrodinger equation for a system of two electrons and two holes in a double-layer quantum dot by using the method of few-body physics. The features of the low-lying spectra have been deduced based on symmetry. The binding energies of the ground state are obtained as a function of the electron-to-hole mass ratio σ for a few values of the quantum dot size.

  13. Observation of repulsive Fermi polarons in a resonant mixture of ultracold ${}^6$Li atoms

    CERN Document Server

    Scazza, F; Massignan, P; Recati, A; Amico, A; Burchianti, A; Fort, C; Inguscio, M; Zaccanti, M; Roati, G

    2016-01-01

    We employ radio-frequency spectroscopy to investigate a polarized spin-mixture of ultracold ${}^6$Li atoms close to a broad Feshbach scattering resonance. Focusing on the regime of strong repulsive interactions, we observe well-defined coherent quasiparticles even for unitarity-limited interactions. We characterize the many-body system by extracting the key properties of repulsive Fermi polarons: the energy $E_+$, the effective mass $m^*$, the residue $Z$ and the decay rate $\\Gamma$. Above a critical interaction, $E_+$ is found to exceed the Fermi energy of the bath while $m^*$ diverges and even turns negative. Such findings reveal that the paramagnetic Fermi liquid state becomes thermodynamically unstable towards an energetically favored ferromagnetic phase.

  14. Design and analysis of repulsive electrostatic driven MEMS actuators

    Science.gov (United States)

    Yao, Jun; Hu, Fangrong; Cai, Dongmei; Jiang, Wenhan

    2009-02-01

    For many astronomical systems, Adaptive Optics (AO) plays an important role. Here, we report some preliminary studies on MEMS (Micro-Electro-Mechanical-System) Project for micro actuators in AO applications at the Institute of Optics and Electronics, Chinese Academy of Science. This paper presents a few MEMS actuators based on repulsive electrostatic driven mechanism, which can achieve large out-of-plane strokes through eliminating the electrostatic pull-in effect. Design principles, including the layout and the physical dimension of electrodes, and FEA models are illustrated; it provides helpful guidance for designing electrostatic repulsive actuators for being implemented in Deformable Mirrors (DMs). Some repulsive electrostatic driven micro actuators are given, the analysis focus on the displacement versus applied voltage and resonant frequency. Repulsive electrostatic driven actuators can achieve large strokes and high resonant frequencies, they meet the important requirements for DMs.

  15. Quantum Transport in Solids: Two-Electron Processes.

    Science.gov (United States)

    1995-06-01

    The central objective of this research program has been to study theoretically the underlying principles of quantum transport in solids. The area of...research investigated has emphasized the understanding of two electron processes in quantum transport . The problems have been treated analytically to...the extent possible through the use of dynamical localized Wannier functions. These results have been and are being incorporated in a full quantum

  16. Repulsive Magnetic Levitation Systems Using Motion Control of Magnets

    OpenAIRE

    水野, 毅; 石野, 裕二; 荒木, 獻次; 大内, 泰平

    1995-01-01

    Repulsive magnetic levitation systems with magnets driven by actuators were studied in this paper. In one system, a levitation magnet was driven in the direction of repulsive force to control the position and vibration of the levitated object. In another, a levitation magnet was moved in the lateral directions to stabilize the system in the manner of an inverted pendulum. The first type was studied experimentally with an experimental setup using a magnetostrictive actuator. The damping charac...

  17. General relativistic polytropes with a repulsive cosmological constant

    Science.gov (United States)

    Stuchlík, Zdeněk; Hledík, Stanislav; Novotný, Jan

    2016-11-01

    Spherically symmetric equilibrium configurations of perfect fluid obeying a polytropic equation of state are studied in spacetimes with a repulsive cosmological constant. The configurations are specified in terms of three parameters—the polytropic index n , the ratio of central pressure and central energy density of matter σ , and the ratio of energy density of vacuum and central density of matter λ . The static equilibrium configurations are determined by two coupled first-order nonlinear differential equations that are solved by numerical methods with the exception of polytropes with n =0 corresponding to the configurations with a uniform distribution of energy density, when the solution is given in terms of elementary functions. The geometry of the polytropes is conveniently represented by embedding diagrams of both the ordinary space geometry and the optical reference geometry reflecting some dynamical properties of the geodesic motion. The polytropes are represented by radial profiles of energy density, pressure, mass, and metric coefficients. For all tested values of n >0 , the static equilibrium configurations with fixed parameters n , σ , are allowed only up to a critical value of the cosmological parameter λc=λc(n ,σ ). In the case of n >3 , the critical value λc tends to zero for special values of σ . The gravitational potential energy and the binding energy of the polytropes are determined and studied by numerical methods. We discuss in detail the polytropes with an extension comparable to those of the dark matter halos related to galaxies, i.e., with extension ℓ>100 kpc and mass M >1 012 M⊙ . For such largely extended polytropes, the cosmological parameter relating the vacuum energy to the central density has to be larger than λ =ρvac/ρc˜10-9. We demonstrate that the extension of the static general relativistic polytropic configurations cannot exceed the so-called static radius related to their external spacetime, supporting the idea

  18. Solid-solid transitions induced by repulsive interactions revisited

    Science.gov (United States)

    Navascués, G.; Velasco, E.; Mederos, L.

    2016-10-01

    We revisit a problem already studied 15 years ago by us in collaboration with Stell and Hemmer: the isostructural solid-solid transitions induced by repulsive particle interactions exhibited by classical systems interacting via the Stell-Hemmer potentials. The full phase diagram in the crystal region is obtained by applying a perturbation theory for classical solids used during our collaboration with Stell. Also, the performance of such a theory is now tested by comparing the perturbative phase diagram with that obtained from computer simulations. The latter was calculated using a recently refined method to obtain the free-energy of crystals by means of Monte Carlo simulations. The perturbation theory captures the correct topology and correctly identifies the stable, fcc and bcc, phases. In addition, the theory predicts the occurrence of special points: a point where the two stable structures coexist at the same density, and two critical points terminating the corresponding isostructural phase transitions for fcc and bcc phases. The location of some of these features in the phase diagram is predicted almost quantitatively. However, phase boundaries involving the non-compact bcc phase are much less accurate, a problem that can be traced to the poor representation used for the bcc phase of the reference, hard-sphere, system.

  19. Repulsive forces between looping chromosomes induce entropy-driven segregation.

    Directory of Open Access Journals (Sweden)

    Manfred Bohn

    Full Text Available One striking feature of chromatin organization is that chromosomes are compartmentalized into distinct territories during interphase, the degree of intermingling being much smaller than expected for linear chains. A growing body of evidence indicates that the formation of loops plays a dominant role in transcriptional regulation as well as the entropic organization of interphase chromosomes. Using a recently proposed model, we quantitatively determine the entropic forces between chromosomes. This Dynamic Loop Model assumes that loops form solely on the basis of diffusional motion without invoking other long-range interactions. We find that introducing loops into the structure of chromatin results in a multi-fold higher repulsion between chromosomes compared to linear chains. Strong effects are observed for the tendency of a non-random alignment; the overlap volume between chromosomes decays fast with increasing loop number. Our results suggest that the formation of chromatin loops imposes both compartmentalization as well as order on the system without requiring additional energy-consuming processes.

  20. Electronic structure of two-electron quantum dot with parabolic potential

    Science.gov (United States)

    Yakar, Yusuf; Çakır, Bekir; Özmen, Ayhan

    2015-01-01

    In this study, we investigate the parabolic potential effects on the ground and excited energy states of two-electron quantum dot with impurity inside an infinite spherical confining potential well. The wave function and energy eigenvalues were calculated using a modified variational optimization procedure based mainly on quantum genetic algorithm and Hartree-Fock-Roothaan method. The results show that the parabolic potential and impurity charge have a strong effect on the energy states and ionization energies. It is worth pointing out that as impurity charge increases, the ionization energy rises, but the ionization dot radius decreases. On the other hand, as parabolic potential increases, the ionization energy decreases, but the ionization dot radius increases.

  1. Thermodynamic equivalence of two-dimensional imperfect attractive Fermi and repulsive Bose gases

    Science.gov (United States)

    Napiórkowski, Marek; Piasecki, Jarosław

    2017-06-01

    We consider two-dimensional imperfect attractive Fermi and repulsive Bose gases consisting of spinless point particles whose total interparticle interaction energy is represented by a N2/2 V with a =-aF≤0 for fermions and a =aB≥0 for bosons. We show that, in spite of the attraction, the thermodynamics of a d =2 imperfect Fermi gas remains well defined for 0 ≤aF≤a0=h2/2 π m , and is exactly the same as the one of the repulsive imperfect Bose gas with aB=a0-aF . In particular, for aF=a0 one observes the thermodynamic equivalence of the attractive imperfect Fermi gas and the ideal Bose gas.

  2. Research on ultra-fast vacuum mechanical switch driven by repulsive force actuator

    Science.gov (United States)

    Yuan, Zhao; He, Junjia; Pan, Yuan; Jing, Xin; Zhong, Canyi; Zhang, Ning; Wei, Xiaoguang; Tang, Guangfu

    2016-12-01

    In order to meet the fast operation demands of DC circuit breakers, a high-speed vacuum mechanical switch (VMS) driven by a repulsive force actuator is focused. To improve the drive speed and energy conversion efficiency (ECE) of the actuators, the dynamic characteristics of the double sided coil repulsive force actuators are investigated, and two generalized optimization design methods focusing on the aspect ratio of the driving coils (defined as ARF) and the electrical parameters (defined as EF) are developed. FEM simulation models' simulation and tests of VMS prototypes are conducted to verify the optimization methods. Results prove that the ARF method could improve the ECE of a VMS from 1.05% to 7.55%, and EF method could improve ECE of the same VMS from 1.05% to 6.61%, the combination of ARF and EF could improve the value of VMS's ECE to 10.50%, thus proving the validity and accuracy of the optimization methods.

  3. An anisotropic hydrogel with electrostatic repulsion between cofacially aligned nanosheets

    Science.gov (United States)

    Liu, Mingjie; Ishida, Yasuhiro; Ebina, Yasuo; Sasaki, Takayoshi; Hikima, Takaaki; Takata, Masaki; Aida, Takuzo

    2015-01-01

    Machine technology frequently puts magnetic or electrostatic repulsive forces to practical use, as in maglev trains, vehicle suspensions or non-contact bearings. In contrast, materials design overwhelmingly focuses on attractive interactions, such as in the many advanced polymer-based composites, where inorganic fillers interact with a polymer matrix to improve mechanical properties. However, articular cartilage strikingly illustrates how electrostatic repulsion can be harnessed to achieve unparalleled functional efficiency: it permits virtually frictionless mechanical motion within joints, even under high compression. Here we describe a composite hydrogel with anisotropic mechanical properties dominated by electrostatic repulsion between negatively charged unilamellar titanate nanosheets embedded within it. Crucial to the behaviour of this hydrogel is the serendipitous discovery of cofacial nanosheet alignment in aqueous colloidal dispersions subjected to a strong magnetic field, which maximizes electrostatic repulsion and thereby induces a quasi-crystalline structural ordering over macroscopic length scales and with uniformly large face-to-face nanosheet separation. We fix this transiently induced structural order by transforming the dispersion into a hydrogel using light-triggered in situ vinyl polymerization. The resultant hydrogel, containing charged inorganic structures that align cofacially in a magnetic flux, deforms easily under shear forces applied parallel to the embedded nanosheets yet resists compressive forces applied orthogonally. We anticipate that the concept of embedding anisotropic repulsive electrostatics within a composite material, inspired by articular cartilage, will open up new possibilities for developing soft materials with unusual functions.

  4. Charged membrane as a source for repulsive gravity

    CERN Document Server

    Belinski, V; Paolino, A

    2008-01-01

    We demonstrate an alternative (with respect to the ones existing in literature) and more habitual for physicists derivation of exact solution of the Einstein-Maxwell equations for the motion of a charged spherical membrane with tangential tension. We stress that the physically acceptable range of parameters for which the static and stable state of the membrane producing the Reissner-Nordstrom (RN) repulsive gravity effect exists. The concrete realization of such state for the Nambu-Goto membrane is described. The point is that membrane are able to cut out the central naked singularity region and at the same time to join in appropriate way the RN repulsive region. As result we have a model of an everywhere-regular material source exhibiting a repulsive gravitational force in the vicinity of its surface: this construction gives a more sensible physical status to the RN solution in the naked singularity case.

  5. Repulsive Casimir force between silicon dioxide and superconductor

    Energy Technology Data Exchange (ETDEWEB)

    Phan, Anh D. [Department of Physics, University of South Florida, Tampa, Florida (United States); Viet, N.A. [Institute of Physics, Badinh, Hanoi (Viet Nam)

    2012-06-15

    We present a detailed investigation of the Casimir interaction between the superconductor Bi{sub 2}Sr{sub 2}CaCu{sub 2}O{sub 8+{delta}} (BSCCO) and silicon dioxide with bromobenzene present in between. We found that the dispersion force is repulsive and the magnitude of the force can be changed by varying the thickness of the object and the temperature. The repulsive force would provide a method to deal with stiction problems and provide much significant from the practical point of view. (copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  6. Comparison of chiral metamaterial designs for repulsive Casimir force

    Science.gov (United States)

    Zhao, R.; Koschny, Th.; Economou, E. N.; Soukoulis, C. M.

    2010-06-01

    In our previous work [R. Zhao, J. Zhou, Th. Koschny, E. N. Economou, and C. M. Soukoulis, Phys. Rev. Lett. 103, 103602 (2009)], we found that repulsive Casimir forces could be realized by using chiral metamaterials if the chirality is strong enough. In this work, we check four different chiral metamaterial designs (i.e., Twisted-Rosettes, Twisted-Crosswires, Four-U-SRRs, and Conjugate-Swastikas) and find that the designs of Four-U-SRRs and Conjugate-Swastikas are the most promising candidates to realize repulsive Casimir force because of their large chirality and the small ratio of structure length scale to resonance wavelength.

  7. Comparison of Chiral Metamaterial Designs for Repulsive Casimir Force

    OpenAIRE

    Zhao, R.; Koschny, Th.; Economou, E. N.; C M Soukoulis

    2009-01-01

    In our previous work [Phys. Rev. Lett. 103, 103602 (2009)], we found that repulsive Casimir forces could be realized by using chiral metamaterials if the chirality is strong enough. In this work, we check four different chiral metamaterial designs (i.e., Twisted-Rosettes, Twisted-Crosswires, Four-U-SRRs, and Conjugate-Swastikas) and find that the designs of Four-U-SRRs and Conjugate-Swastikas are the most promising candidates to realize repulsive Casimir force because of their large chirality...

  8. Magnetic alteration of entanglement in two-electron quantum dots

    CERN Document Server

    Simonovic, N S

    2015-01-01

    Quantum entanglement is analyzed thoroughly in the case of the ground and lowest states of two-electron axially symmetric quantum dots under a perpendicular magnetic field. The individual-particle and the center-of-mass representations are used to study the entanglement variation at the transition from interacting to noninteracting particle regimes. The mechanism of symmetry breaking due to the interaction, that results in the states with symmetries related to the later representation only, being entangled even at the vanishing interaction, is discussed. The analytical expression for the entanglement measure based on the linear entropy is derived in the limit of noninteracting electrons. It reproduces remarkably well the numerical results for the lowest states with the magnetic quantum number M>2 in the interacting regime. It is found that the entanglement of the ground state is a discontinuous function of the field strength. A method to estimate the entanglement of the ground state, characterized by the quan...

  9. Frustrated double ionization in two-electron triatomic molecules

    CERN Document Server

    Chen, A; Staudte, A; Emmanouilidou, A

    2016-01-01

    Using a semi-classical model, we investigate frustrated double ionization (FDI) in $\\mathrm{D_3^+}$, a two-electron triatomic molecule, when driven by an intense, linearly polarized, near-infrared (800 nm) laser field. We do so using a semi-classical model. We find a good agreement between experiment and our model. We explore the two pathways of FDI and show that, with increasing field strength, over-the-barrier ionization overtakes tunnel ionization as the underlying mechanism of FDI. Moreover, we compute the angular distribution of the ion fragments for FDI and identify a feature that can be observed experimentally and that is a signature of only one of the two pathways of FDI.

  10. Frustrated double and single ionization in a two-electron triatomic molecule H$^+_3$

    CERN Document Server

    Chen, A; Price, H; Emmanouilidou, A

    2016-01-01

    Using a semi-classical model, we study the formation of highly excited neutral fragments during the fragmentation of $\\mathrm{H_3^+}$, a two-electron triatomic molecule, driven by an intense near-IR laser field. To do so, we first formulate a microcanonical distribution for arbitrary one-electron triatomic molecules. We then study frustrated double and single ionization in strongly-driven $\\mathrm{H_3^+}$ and compute the kinetic energy release of the nuclei for these two processes. Moreover, we investigate the dependence of frustrated ionization on the strength of the laser field as well as on the geometry of the initial molecular state.

  11. Analytic derivatives for the Cholesky representation of the two-electron integrals.

    Science.gov (United States)

    Aquilante, Francesco; Lindh, Roland; Pedersen, Thomas Bondo

    2008-07-21

    We propose a formalism for calculating analytic derivatives of the electronic energy with respect to nuclear coordinates using Cholesky decomposition of the two-electron integrals. The formalism is derived by exploiting the equivalence of Cholesky decomposition and density fitting when a suitable auxiliary basis set is used for expanding atomic orbital product densities in the latter. An implementation of gradients at the nonhybrid density functional theory level is presented, and sample calculations demonstrate that the errors in equilibrium geometries due to the Cholesky representation of the integrals can be controlled by adjusting the decomposition threshold.

  12. Effect of Coulomb Interaction on Dynamical Localization in a Two-Electron Quantum-Dot Molecule

    Institute of Scientific and Technical Information of China (English)

    WANG Li-Min; DUAN Su-Qing; ZHAO Xian-Geng; LIU Cheng-Shi

    2004-01-01

    The combined interaction of Coulomb interaction and ac fields with two electrons in a quantum dot molecule is studied respectively with numerical simulation, perturbation theory and the approximation of driven two-level model. The dynamical localization occurs with the ac field whose ratio of the amplitude to the angular frequency is a root of n-order Bessel functions, where n is determined by the Coulomb interaction energy. Such results are explained with either the driven two-level approximation or the degenerated three-level model and verified by the numerical simulations.

  13. Double ionization in R -matrix theory using a two-electron outer region

    Science.gov (United States)

    Wragg, Jack; Parker, J. S.; van der Hart, H. W.

    2015-08-01

    We have developed a two-electron outer region for use within R -matrix theory to describe double ionization processes. The capability of this method is demonstrated for single-photon double ionization of He in the photon energy region between 80 and 180 eV. The cross sections are in agreement with established data. The extended R -matrix with time dependence method also provides information on higher-order processes, as demonstrated by the identification of signatures for sequential double ionization processes involving an intermediate He+ state with n =2 .

  14. Coulomb repulsion in (TMTSF)2X and (TMTTF)2X

    DEFF Research Database (Denmark)

    Mortensen, Kell; Engler, E. M.

    1985-01-01

    On the basis of studies of transport properties of (TMTSF)2 X, (TMTTF)2X and their binary alloys the authors discuss the role of on-site Coulomb repulsion relative to the transfer integrals. In TMTTF-salts U/ta are believed to be large, resulting in a Hubbard gap, whereas U/ta in TMTSF-salts are ...

  15. Spontaneous symmetry breaking in vortex systems with two repulsive lengthscales

    Science.gov (United States)

    Curran, P. J.; Desoky, W. M.; Milos̆ević, M. V.; Chaves, A.; Laloë, J.-B.; Moodera, J. S.; Bending, S. J.

    2015-01-01

    Scanning Hall probe microscopy (SHPM) has been used to study vortex structures in thin epitaxial films of the superconductor MgB2. Unusual vortex patterns observed in MgB2 single crystals have previously been attributed to a competition between short-range repulsive and long-range attractive vortex-vortex interactions in this two band superconductor; the type 1.5 superconductivity scenario. Our films have much higher levels of disorder than bulk single crystals and therefore both superconducting condensates are expected to be pushed deep into the type 2 regime with purely repulsive vortex interactions. We observe broken symmetry vortex patterns at low fields in all samples after field-cooling from above Tc. These are consistent with those seen in systems with competing repulsions on disparate length scales, and remarkably similar structures are reproduced in dirty two band Ginzburg-Landau calculations, where the simulation parameters have been defined by experimental observations. This suggests that in our dirty MgB2 films, the symmetry of the vortex structures is broken by the presence of vortex repulsions with two different lengthscales, originating from the two distinct superconducting condensates. This represents an entirely new mechanism for spontaneous symmetry breaking in systems of superconducting vortices, with important implications for pinning phenomena and high current density applications. PMID:26492969

  16. Fast Electron Repulsion Integrals for Molecular Coulomb Sturmians

    DEFF Research Database (Denmark)

    Avery, James Emil

    2013-01-01

    of hyperspherical harmonics. A rudimentary software library has been implemented and preliminary benchmarks indicate very good performance: On average 40 ns, or approximately 80 clock cycles, per electron repulsion integral. This makes molecular Coulomb Sturmians competitive with Gaussian type orbitals in terms...

  17. Homogeneous cooling with repulsive and attractive long-range interactions

    NARCIS (Netherlands)

    Müller, M.K; Masami, Nakagawa; Luding, Stefan

    2009-01-01

    In granular matter, consisting of discrete particles, long-range interactions imply that each of the particles is interacting with all others. For many charged granular materials with Coulomb repulsion or large-scale gravitationally attractive systems, a Molecular Dynamics environment is developed.

  18. Repulsive Casimir force from fractional Neumann boundary conditions

    Energy Technology Data Exchange (ETDEWEB)

    Lim, S.C. [Faculty of Engineering, Multimedia University, Jalan Multimedia, 63100 Cyberjaya, Selangor (Malaysia)], E-mail: sclim@mmu.edu.my; Teo, L.P. [Faculty of Information Technology, Multimedia University, Jalan Multimedia, 63100 Cyberjaya, Selangor (Malaysia); Department of Applied Mathematics, Faculty of Engineering, University of Nottingham Malaysia Campus, Jalan Broga, 43500 Semenyih, Selangor Darul Ehsan (Malaysia)], E-mail: lpteo@mmu.edu.my

    2009-08-17

    This Letter studies the finite temperature Casimir force acting on a rectangular piston associated with a massless fractional Klein-Gordon field at finite temperature. Dirichlet boundary conditions are imposed on the walls of a d-dimensional rectangular cavity, and a fractional Neumann condition is imposed on the piston that moves freely inside the cavity. The fractional Neumann condition gives an interpolation between the Dirichlet and Neumann conditions, where the Casimir force is known to be always attractive and always repulsive respectively. For the fractional Neumann boundary condition, the attractive or repulsive nature of the Casimir force is governed by the fractional order which takes values from zero (Dirichlet) to one (Neumann). When the fractional order is larger than 1/2, the Casimir force is always repulsive. For some fractional orders that are less than but close to 1/2, it is shown that the Casimir force can be either attractive or repulsive depending on the aspect ratio of the cavity and the temperature.

  19. Electrostatic repulsive out-of-plane actuator using conductive substrate.

    Science.gov (United States)

    Wang, Weimin; Wang, Qiang; Ren, Hao; Ma, Wenying; Qiu, Chuankai; Chen, Zexiang; Fan, Bin

    2016-10-07

    A pseudo-three-layer electrostatic repulsive out-of-plane actuator is proposed. It combines the advantages of two-layer and three-layer repulsive actuators, i.e., fabrication requirements and fill factor. A theoretical model for the proposed actuator is developed and solved through the numerical calculation of Schwarz-Christoffel mapping. Theoretical and simulated results show that the pseudo-three-layer actuator offers higher performance than the two-layer and three-layer actuators with regard to the two most important characteristics of actuators, namely, driving force and theoretical stroke. Given that the pseudo-three-layer actuator structure is compatible with both the parallel-plate actuators and these two types of repulsive actuators, a 19-element two-layer repulsive actuated deformable mirror is operated in pseudo-three-layer electrical connection mode. Theoretical and experimental results demonstrate that the pseudo-three-layer mode produces a larger displacement of 0-4.5 μm for a dc driving voltage of 0-100 V, when compared with that in two-layer mode.

  20. "Magic" surface clustering of borazines driven by repulsive intermolecular forces.

    Science.gov (United States)

    Kervyn, Simon; Kalashnyk, Nataliya; Riello, Massimo; Moreton, Ben; Tasseroul, Jonathan; Wouters, Johan; Jones, Tim S; De Vita, Alessandro; Costantini, Giovanni; Bonifazi, Davide

    2013-07-15

    It's a kind of magic: Hydroxy pentaaryl borazine molecules self-assemble into small clusters (see structure) on Cu(111) surfaces, whereas with symmetric hexaaryl borazine molecules large islands are obtained. Simulations indicate that the observed "magic" cluster sizes result from long-range repulsive Coulomb forces arising from the deprotonation of the B-OH groups of the hydroxy pentaaryl borazine.

  1. Complex dynamics in planar two-electron quantum dots

    Energy Technology Data Exchange (ETDEWEB)

    Schroeter, Sebastian Josef Arthur

    2013-06-25

    Quantum dots play an important role in a wide range of recent experimental and technological developments. In particular they are promising candidates for realisations of quantum bits and further applications in quantum information theory. The harmonically confined Hooke's atom model is experimentally verified and separates in centre-of-mass and relative coordinates. Findings that are contradictory to this separability call for an extension of the model, in particular changing the confinement potential. In order to study effects of an anharmonic confinement potential on spectral properties of planar two-electron quantum dots a sophisticated numerical approach is developed. Comparison between the Helium atom, Hooke's atom and an anharmonic potential model are undertaken in order to improve the description of quantum dots. Classical and quantum features of complexity and chaos are investigated and used to characterise the dynamics of the system to be mixed regular-chaotic. Influence of decoherence can be described by quantum fidelity, which measures the effect of a perturbation on the time evolution. The quantum fidelity of eigenstates of the system depends strongly on the properties of the perturbation. Several methods for solving the time-dependent Schrödinger equation are implemented and a high level of accuracy for long time evolutions is achieved. The concept of offset entanglement, the entanglement of harmonic models in the noninteracting limit, is introduced. This concept explains different questions raised in the literature for harmonic quantum dot models, recently. It shows that only in the groundstate the electrons are not entangled in the fermionic sense. The applicability, validity, and origin of Hund's first rule in general quantum dot models is further addressed. In fact Hund's first rule is only applicable, and in this case also valid, for one pair of singlet and triplet states in Hooke's atom. For more realistic models of two-electron

  2. Controlling autoionization in strontium two-electron-excited states

    Science.gov (United States)

    Fields, Robert; Zhang, Xinyue; Dunning, F. Barry; Yoshida, Shuhei; Burgdörfer, Joachim

    2016-05-01

    One challenge in engineering long-lived two-electron-excited states, i.e., so-called planetary atoms, is autoionization. Autoionization, however, can be suppressed if the outermost electron is placed in a high- n, n ~ 300 - 600 , high- L state because such states have only a very small overlap with the inner electron, even when this is also excited to a state of relatively high n and hence of relatively long lifetime. Here the L-dependence of the autoionization rate for high- n strontium Rydberg atoms is examined during excitation of the core ion 5 s 2S1 / 2 - 5 p 2P3 / 2 transition. Measurements in which the angular momentum of the Rydberg electron is controlled using a pulsed electric field show that the autoionization rate decreases rapidly with increasing L and becomes very small for values larger than ~ 20 . The data are analyzed with the aid of calculations undertaken using complex scaling. Research supported by the NSF and Robert A. Welch Foundation.

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

    Science.gov (United States)

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

    2017-01-01

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

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

    Energy Technology Data Exchange (ETDEWEB)

    Ogloblya, O.V., E-mail: olexandr.ogloblya@gmail.com [Taras Shevchenko National University, 64/13 Volodymyrska St., Kyiv 01601 (Ukraine); Kuznietsova, H.M. [Taras Shevchenko National University, 64/13 Volodymyrska St., Kyiv 01601 (Ukraine); Strzhemechny, Y.M. [Dept. of Physics and Astronomy, Texas Christian University, Fort Worth, TX 76129 (United States)

    2017-01-01

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

  5. Searching for transition paths in multidimensional space with a fixed repulsive bias potential

    Science.gov (United States)

    Trushin, O. S.; Salo, P.; Ala-Nissila, T.; Ying, S. C.

    2004-01-01

    An efficient method for searching for transition paths in a multidimensional configuration space is proposed. It is based on using a fixed, locally repulsive bias potential, which forces the system to move from a given initial state to a different final state. This simple method is very effective in determining nearby configurations and possible transition paths for many-particle systems. Once the approximate transition paths are known, the corresponding activation energies can be computed using, e.g., the nudged elastic band method. The usefulness of the present method is demonstrated for both classical and quantum-mechanical systems.

  6. Observation of Attractive and Repulsive Polarons in a Bose-Einstein Condensate

    DEFF Research Database (Denmark)

    Jørgensen, Nils B.; Wacker, Lars; Skalmstang, Kristoffer Theis

    2016-01-01

    The behavior of a mobile impurity particle interacting with a quantum-mechanical medium is of fundamental importance in physics. Due to the great flexibility of atomic gases, our understanding of the impurity problem has improved dramatically since it was realized experimentally in a particularly...... for an impurity interacting with a Bose-Einstein condensate (BEC). We measure the energy of the impurity both for attractive and repulsive interactions with the BEC, and find excellent agreement with theories that incorporate three-body correlations, both in the weak-coupling limits and across unitarity. Our...

  7. Monodisperse Clusters in Charged Attractive Colloids: Linear Renormalization of Repulsion.

    Science.gov (United States)

    Růžička, Štěpán; Allen, Michael P

    2015-08-11

    Experiments done on polydisperse particles of cadmium selenide have recently shown that the particles form spherical isolated clusters with low polydispersity of cluster size. The computer simulation model of Xia et al. ( Nat. Nanotechnol. 2011 , 6 , 580 ) explaining this behavior used a short-range van der Waals attraction combined with a variable long-range screened electrostatic repulsion, depending linearly on the volume of the clusters. In this work, we term this dependence "linear renormalization" of the repulsive term, and we use advanced Monte Carlo simulations to investigate the kinetically slowed down phase separation in a similar but simpler model. We show that amorphous drops do not dissolve and crystallinity evolves very slowly under linear renormalization, and we confirm that low polydispersity of cluster size can also be achieved using this model. The results indicate that the linear renormalization generally leads to monodisperse clusters.

  8. Modeling and strain gauging of eddy current repulsion deicing systems

    Science.gov (United States)

    Smith, Samuel O.

    1993-01-01

    Work described in this paper confirms and extends work done by Zumwalt, et al., on a variety of in-flight deicing systems that use eddy current repulsion for repelling ice. Two such systems are known as electro-impulse deicing (EIDI) and the eddy current repulsion deicing strip (EDS). Mathematical models for these systems are discussed for their capabilities and limitations. The author duplicates a particular model of the EDS. Theoretical voltage, current, and force results are compared directly to experimental results. Dynamic strain measurements results are presented for the EDS system. Dynamic strain measurements near EDS or EIDI coils are complicated by the high magnetic fields in the vicinity of the coils. High magnetic fields induce false voltage signals out of the gages.

  9. Repulsive Magnetic Bearing Using a Piezoelectric Actuator for Stabilization

    Science.gov (United States)

    Mizuno, Takeshi; Aizawa, Mitsunori

    A repulsive magnetic bearing system equipped with a piezoelectric actuator for the motion control of permanent magnets is studied experimentally. In this system, the radial motions of the rotor are passively supported by repulsive forces between permanent magnets. The motion in the axial direction is stabilized by moving the permanent magnets for radial suspension with a piezoelectric actuator. In the experiments, a piezoelectric actuator with a stroke of 200µm was installed first. PD and I-PD controllers were applied to achieve levitation without any mechanical contact. It was experimentally shown that the dynamic characteristics of the levitation system could be adjusted by pole assignment. Next the actuator was replaced by an actuator with a stoke of 90µm. Experimental results demonstrated that the rotor can follow stepwise command signal whose magnitude was within ±20µm.

  10. Holographic superfluid flows with a localized repulsive potential

    CERN Document Server

    Ishibashi, Akihiro; Okamura, Takashi

    2016-01-01

    We investigate a holographic model of superfluid flows with an external repulsive potential. When the strength of the potential is sufficiently weak, we analytically construct two steady superfluid flow solutions. As the strength of the potential is increased, the two solutions merge into a single critical solution at a critical strength, and then disappear above the critical value, as predicted by a saddle-node bifurcation theory. We also analyze the spectral function of fluctuations around the solutions under a certain decoupling approximation.

  11. Short distance repulsion in 3 nucleon forces from perturbative QCD

    OpenAIRE

    Aoki, Sinya; Balog, Janos; Weisz, Peter

    2011-01-01

    We investigate the short distance behavior of 3 nucleon forces (3NF) defined through Nambu--Bethe--Salpeter wave functions, using the operator product expansion(OPE) and calculating anomalous dimensions of 9--quark operators in perturbative QCD. As is the case of NN forces previously considered, we show that 3NF have repulsions at short distance at 1--loop, which becomes exact in the short distance limit thanks to the asymptotic freedom of QCD. Moreover these behaviors are universal in the se...

  12. A cellular automata evacuation model considering friction and repulsion

    Institute of Scientific and Technical Information of China (English)

    SONG Weiguo; YU Yanfei; FAN Weicheng; Zhang Heping

    2005-01-01

    There exist interactions among pedestrians and between pedestrian and environment in evacuation. These interactions include attraction, repulsion and friction that play key roles in human evacuation behaviors, speed and efficiency. Most former evacuation models focus on the attraction force, while repulsion and friction are not well modeled. As a kind of multi-particle self-driven model, the social force model introduced in recent years can represent those three forces but with low simulation efficiency because it is a continuous model with complex rules. Discrete models such as the cellular automata model and the lattice gas model have simple rules and high simulation efficiency, but are not quite suitable for interactions' simulation. In this paper, a new cellular automata model based on traditional models is introduced in which repulsion and friction are modeled quantitatively. It is indicated that the model can simulate some basic behaviors, e.g.arching and the "faster-is-slower" phenomenon, in evacuation as multi-particle self-driven models, but with high efficiency as the normal cellular automata model and the lattice gas model.

  13. Repulsive Casimir forces with finite-thickness slabs

    Science.gov (United States)

    Zhao, R.; Koschny, Th.; Economou, E. N.; Soukoulis, C. M.

    2011-02-01

    We use the extended Lifshitz theory to study the behaviors of the Casimir forces between finite-thickness effective medium slabs. We first study the interaction between a semi-infinite Drude metal and a finite-thickness magnetic slab with or without substrate. For no substrate, the large distance d dependence of the force is repulsive and goes as 1/d5; for the Drude metal substrate, a stable equilibrium point appears at an intermediate distance that can be tuned by the thickness of the slab. We then study the interaction between two identical chiral metamaterial slabs, with and without substrate. For no substrate, the finite thickness of the slabs D does not significantly influence the repulsive character of the force at short distances, while the attractive character at large distances becomes weaker and behaves as 1/d6; for the Drude metal substrate, the finite thickness of the slabs D does not influence the repulsive force too much at short distances until D=0.05λ0.

  14. Molecular analysis of axon repulsion by the notochord.

    Science.gov (United States)

    Anderson, Christopher N G; Ohta, Kunimasa; Quick, Marie M; Fleming, Angeleen; Keynes, Roger; Tannahill, David

    2003-03-01

    During development of the amniote peripheral nervous system, the initial trajectory of primary sensory axons is determined largely by the action of axon repellents. We have shown previously that tissues flanking dorsal root ganglia, the notochord lying medially and the dermamyotomes lying laterally, are sources of secreted molecules that prevent axons from entering inappropriate territories. Although there is evidence suggesting that SEMA3A contributes to the repellent activity of the dermamyotome, the nature of the activity secreted by the notochord remains undetermined. We have employed an expression cloning strategy to search for axon repellents secreted by the notochord, and have identified SEMA3A as a candidate repellent. Moreover, using a spectrum of different axon populations to assay the notochord activity, together with neuropilin/Fc receptor reagents to block semaphorin activity in collagen gel assays, we show that SEMA3A probably contributes to notochord-mediated repulsion. Sympathetic axons that normally avoid the midline in vivo are also repelled, in part, by a semaphorin-based notochord activity. Although our results implicate semaphorin signalling in mediating repulsion by the notochord, repulsion of early dorsal root ganglion axons is only partially blocked when using neuropilin/Fc reagents. Moreover, retinal axons, which are insensitive to SEMA3A, are also repelled by the notochord. We conclude that multiple factors act in concert to guide axons in this system, and that further notochord repellents remain to be identified.

  15. Casimir-Polder repulsion: Three-body effects

    CERN Document Server

    Milton, Kimball A; Parashar, Prachi; Pourtolami, Nima; Brevik, Iver; Ellingsen, Simen A; Buhmann, Stefan Yoshi; Scheel, Stefan

    2015-01-01

    In this paper we study an archetypical scenario in which repulsive Casimir-Polder forces between an atom or molecule and two macroscopic bodies can be achieved. This is an extension of previous studies of the interaction between a polarizable atom and a wedge, in which repulsion occurs if the atom is sufficiently anisotropic and close enough to the symmetry plane of the wedge. A similar repulsion occurs if such an atom passes a thin cylinder or a wire. An obvious extension is to compute the interaction between such an atom and two facing wedges, which includes as a special case the interaction of an atom with a conducting screen possessing a slit, or between two parallel wires. To this end we further extend the electromagnetic multiple-scattering formalism for three-body interactions. To test this machinery we reinvestigate the interaction of a polarizable atom between two parallel conducting plates. In that case, three-body effects are shown to be small, and are dominated by three- and four-scattering terms....

  16. When do we need attractive-repulsive intermolecular potentials?

    Energy Technology Data Exchange (ETDEWEB)

    Venkattraman, Ayyaswamy [School of Engineering, University of California, Merced, Merced, CA 95343 (United States)

    2014-12-09

    The role of attractive-repulsive interactions in direct simulation Monte Carlo (DSMC) simulations is studied by comparing with traditional purely repulsive interactions. The larger collision cross section of the long-range LJ potential is shown to result in a higher collision frequency and hence a lower mean free path, by at least a factor of two, for given conditions. This results in a faster relaxation to equilibrium as is shown by comparing the fourth and sixth moments of the molecular velocity distribution obtained using 0-D DSMC simulations. A 1-D Fourier-Couette flow with a large temperature and velocity difference between the walls is used to show that matching transport properties will result in identical solutions using both LJPA and VSS models in the near-continuum regime. However, flows in the transitional regime with Knudsen number, Kn ∼ 0.5 show a dependence on the intermolecular potential in spite of matching the viscosity coefficient due to differences in the collision frequency. Attractive-repulsive potentials should be used when both transport coefficients and collision frequencies should be matched.

  17. Interbilayer repulsion forces between tension-free lipid bilayers from simulation

    NARCIS (Netherlands)

    Smirnova, Y. G.; Aeffner, S.; Risselada, H. J.; Salditt, T.; Marrink, S. J.; Mueller, M.; Knecht, V.

    2013-01-01

    Here we report studies on biologically important intermembrane repulsion forces using molecular dynamics (MD) simulations and experimental (osmotic stress) investigations of repulsion forces between 1-palmitoyl-2-oleyl-sn-glycero-3-phosphocholine bilayers. We show that the repulsion between tension-

  18. Linear and nonlinear optical absorption coefficients of two-electron spherical quantum dot with parabolic potential

    Science.gov (United States)

    Çakır, Bekir; Yakar, Yusuf; Özmen, Ayhan

    2015-02-01

    Linear and nonlinear absorption coefficients of two-electron spherical quantum dot (QD) with parabolic potential are investigated in this paper. Wave functions and energy eigenvalues of the 1s2, 1s1p, 1s1d and 1s1f electronic states have been computed by using an optimization approach, which is a combination of Quantum Genetic Algorithm (QGA) and Hartree-Fock Roothaan (HFR) method. It is found that the strength of S→P transition is stronger than P→D and D→F transitions. Also the peak positions and amplitudes of the absorption coefficients are sensitive to the electron spin. It should be noted that the peak positions and amplitudes of absorption coefficients are strongly dependent on the parabolic potential. Additionally, dot radius, impurity charge, incident optical intensity and relaxation time have a great influence on the linear and nonlinear absorption coefficients.

  19. Linear and nonlinear optical absorption coefficients of two-electron spherical quantum dot with parabolic potential

    Energy Technology Data Exchange (ETDEWEB)

    Çakır, Bekir, E-mail: bcakir@selcuk.edu.tr [Physics Department, Faculty of Science, Selcuk University, Campus 42075, Konya (Turkey); Yakar, Yusuf, E-mail: yuyakar@yahoo.com [Physics Department, Faculty of Arts and Science, Aksaray University, Campus 68100, Aksaray (Turkey); Özmen, Ayhan [Physics Department, Faculty of Science, Selcuk University, Campus 42075, Konya (Turkey)

    2015-02-01

    Linear and nonlinear absorption coefficients of two-electron spherical quantum dot (QD) with parabolic potential are investigated in this paper. Wave functions and energy eigenvalues of the 1s{sup 2}, 1s1p, 1s1d and 1s1f electronic states have been computed by using an optimization approach, which is a combination of Quantum Genetic Algorithm (QGA) and Hartree–Fock Roothaan (HFR) method. It is found that the strength of S→P transition is stronger than P→D and D→F transitions. Also the peak positions and amplitudes of the absorption coefficients are sensitive to the electron spin. It should be noted that the peak positions and amplitudes of absorption coefficients are strongly dependent on the parabolic potential. Additionally, dot radius, impurity charge, incident optical intensity and relaxation time have a great influence on the linear and nonlinear absorption coefficients.

  20. Integral equation study of soft-repulsive dimeric fluids

    Science.gov (United States)

    Munaò, Gianmarco; Saija, Franz

    2017-03-01

    We study fluid structure and water-like anomalies of a system constituted by dimeric particles interacting via a purely repulsive core-softened potential by means of integral equation theories. In our model, dimers interact through a repulsive pair potential of inverse-power form with a softened repulsion strength. By employing the Ornstein–Zernike approach and the reference interaction site model (RISM) theory, we study the behavior of water-like anomalies upon progressively increasing the elongation λ of the dimers from the monomeric case (λ =0 ) to the tangent configuration (λ =1 ). For each value of the elongation we consider two different values of the interaction potential, corresponding to one and two length scales, with the aim to provide a comprehensive description of the possible fluid scenarios of this model. Our theoretical results are systematically compared with already existing or newly generated Monte Carlo data: we find that theories and simulations agree in providing the picture of a fluid exhibiting density and structural anomalies for low values of λ and for both the two values of the interaction potential. Integral equation theories give accurate predictions for pressure and radial distribution functions, whereas the temperatures where anomalies occur are underestimated. Upon increasing the elongation, the RISM theory still predicts the existence of anomalies; the latter are no longer observed in simulations, since their development is likely precluded by the onset of crystallization. We discuss our results in terms of the reliability of integral equation theories in predicting the existence of water-like anomalies in core-softened fluids.

  1. Repulsive Casimir forces with finite-thickness slabs

    OpenAIRE

    Zhao, R.; Koschny, Th.; Economou, E. N.; C M Soukoulis

    2010-01-01

    We use the extended Lifshitz theory to study the behaviors of the Casimir forces between finite-thickness effective medium slabs. We first study the interaction between a semi-infinite Drude metal and a finite-thickness magnetic slab with or without substrate. For no substrate, the large distance $d$ dependence of the force is repulsive and goes as $1/d^5$; for the Drude metal substrate, a stable equilibrium point appears at an intermediate distance which can be tuned by the thickness of the ...

  2. Sturmian bases for two-electron systems in hyperspherical coordinates

    Science.gov (United States)

    Abdouraman, A.; Frapiccini, A. L.; Hamido, A.; Mota-Furtado, F.; O'Mahony, P. F.; Mitnik, D.; Gasaneo, G.; Piraux, B.

    2016-12-01

    We give a detailed account of an ab initio spectral approach for the calculation of energy spectra of two active electron atoms in a system of hyperspherical coordinates. In this system of coordinates, the Hamiltonian has the same structure as the one of atomic hydrogen with the Coulomb potential expressed in terms of a hyperradius and the nuclear charge replaced by an angle dependent effective charge. The simplest spectral approach consists in expanding the hyperangular wave function in a basis of hyperspherical harmonics. This expansion however, is known to be very slowly converging. Instead, we introduce new hyperangular Sturmian functions. These functions do not have an analytical expression but they treat the first term of the multipole expansion of the electron-electron interaction potential, namely the radial electron correlation, exactly. The properties of these new functions are discussed in detail. For the basis functions of the hyperradius, several choices are possible. In the present case, we use Coulomb-Sturmian functions of half integer angular momentum. We show that, in the case of H-, the accuracy of the energy and the width of the resonance states obtained through a single diagonalization of the Hamiltonian, is comparable to the values given by state-of-the-art methods while using a much smaller basis set. In addition, we show that precise values of the electric-dipole oscillator strengths for {{S}}\\to {{P}} transitions in helium are obtained thereby confirming the accuracy of the bound state wave functions generated with the present method.

  3. Symbolic-numerical Algorithm for Generating Cluster Eigenfunctions: Tunneling of Clusters Through Repulsive Barriers

    CERN Document Server

    Vinitsky, Sergue; Chuluunbaatar, Ochbadrakh; Rostovtsev, Vitaly; Hai, Luong Le; Derbov, Vladimir; Krassovitskiy, Pavel

    2013-01-01

    A model for quantum tunnelling of a cluster comprising A identical particles, coupled by oscillator-type potential, through short-range repulsive potential barriers is introduced for the first time in the new symmetrized-coordinate representation and studied within the s-wave approximation. The symbolic-numerical algorithms for calculating the effective potentials of the close-coupling equations in terms of the cluster wave functions and the energy of the barrier quasistationary states are formulated and implemented using the Maple computer algebra system. The effect of quantum transparency, manifesting itself in nonmonotonic resonance-type dependence of the transmission coefficient upon the energy of the particles, the number of the particles A=2,3,4, and their symmetry type, is analyzed. It is shown that the resonance behavior of the total transmission coefficient is due to the existence of barrier quasistationary states imbedded in the continuum.

  4. Sturmian bases for two-electron systems in hyperspherical coordinates

    CERN Document Server

    Abdouraman, A; Hamido, A; Mota-Furtado, F; O'Mahony, P F; Mitnik, D; Gasaneo, G; Piraux, B

    2016-01-01

    We give a detailed account of an $\\it{ab}$ $\\it{initio}$ spectral approach for the calculation of energy spectra of two active electron atoms in a system of hyperspherical coordinates. In this system of coordinates, the Hamiltonian has the same structure as the one of atomic hydrogen with the Coulomb potential expressed in terms of a hyperradius and the nuclear charge replaced by an angle dependent effective charge. The simplest spectral approach consists in expanding the hyperangular wave function in a basis of hyperspherical harmonics. This expansion however, is known to be very slowly converging. Instead, we introduce new hyperangular sturmian functions. These functions do not have an analytical expression but they treat the first term of the multipole expansion of the electron-electron interaction potential, namely the radial electron correlation, exactly. The properties of these new functions are discussed in detail. For the basis functions of the hyperradius, several choices are possible. In the present...

  5. Interaction Versus Entropic Repulsion for Low Temperature Ising Polymers

    Science.gov (United States)

    Ioffe, Dmitry; Shlosman, Senya; Toninelli, Fabio Lucio

    2015-03-01

    Contours associated to many interesting low-temperature statistical mechanics models (2D Ising model, (2+1)D SOS interface model, etc) can be described as self-interacting and self-avoiding walks on . When the model is defined in a finite box, the presence of the boundary induces an interaction, that can turn out to be attractive, between the contour and the boundary of the box. On the other hand, the contour cannot cross the boundary, so it feels entropic repulsion from it. In various situations of interest (in Caputo et al. Ann. Probab., arXiv:1205.6884, J. Eur. Math. Soc., arXiv:1302.6941, arXiv:1406.1206, Ioffe and Shlosman, in preparation), a crucial technical problem is to prove that entropic repulsion prevails over the pinning interaction: in particular, the contour-boundary interaction should not modify significantly the contour partition function and the related surface tension should be unchanged. Here we prove that this is indeed the case, at least at sufficiently low temperature, in a quite general framework that applies in particular to the models of interest mentioned above.

  6. Double asymptotic expansion of three-center electronic repulsion integrals

    Science.gov (United States)

    Alvarez-Ibarra, A.; Köster, A. M.

    2013-07-01

    A double asymptotic expansion for the evaluation of three-center electron repulsion integrals (ERIs) in the long-range limit is presented. For the definition of this limit, a natural division of space based on the atomic coordinates and basis function exponents in utilized. The resulting analytical expression for the calculation of three-center ERIs in the long-range limit are implemented in the density functional theory program deMon2k. Validation and benchmark calculations of n-alkanes, hydrogen saturated graphene sheets and hydrogen saturated diamond blocks are discussed. It is shown that for a sufficient large number of long-range ERIs, the linear scaling regime is reached.

  7. Soliton gyroscopes in media with spatially growing repulsive nonlinearity

    CERN Document Server

    Driben, Rodislav; Malomed, Boris A; Meier, Torsten; Torner, Lluis

    2013-01-01

    We find that the recently introduced model of self-trapping supported by a spatially growing strength of a repulsive nonlinearity gives rise to robust vortex-soliton tori, i.e., three-dimensional vortex solitons, with topological charges S. The family with S=1 is completely stable, while the one with S=2 has alternating regions of stability and instability. The families are nearly exactly reproduced in an analytical form by the Thomas-Fermi approximation (TFA). Unstable states with S=2 and 3 split into persistently rotating pairs or triangles of unitary vortices. Application of a moderate torque to the vortex torus initiates a persistent precession mode, with the torus' axle moving along a conical surface. A strong torque heavily deforms the vortex solitons, but, nonetheless, they restore themselves with the axle oriented according to the vectorial addition of angular momenta.

  8. Repulsive Gravity in the Oppenheimer-Snyder Collapsar

    Directory of Open Access Journals (Sweden)

    Marshall T. W.

    2016-07-01

    Full Text Available The Oppenheimer-Snyder metric for a collapsing dust ball has a well defined equilib- rium state when the time coordinate goes to plus infinity. The entire ball is contained within the gravitational radius r 0 , but half of its content lies within a thin shell between r 0 and 0 : 94 r 0 . This state has the acausal property that no light ray escapes from it, but if one boundary condition at the surface, which Oppenheimer and Snyder imposed without justification, is removed, then all points in the interior remain in causal contact by null geodesics with the exterior. This modification causes the half shell’s interior radius to increase to 0 : 97 r 0 . Together with the results of a previous article on the den- sity inside a spherosymmetric neutron star, the present results indicate that, in contrast with the universal attraction of Newtonian gravity, General Relativity gives gravitational repulsion at high density.

  9. Thermodynamic curvature for attractive and repulsive intermolecular forces.

    Science.gov (United States)

    May, Helge-Otmar; Mausbach, Peter; Ruppeiner, George

    2013-09-01

    The thermodynamic curvature scalar R for the Lennard-Jones system is evaluated in phase space, including vapor, liquid, and solid state. We paid special attention to the investigation of R along vapor-liquid, liquid-solid, and vapor-solid equilibria. Because R is a measure of interaction strength, we traced out the line R=0 dividing the phase space into regions with effectively attractive (R0) interactions. Furthermore, we analyzed the dependence of R on the strength of attraction applying a perturbation ansatz proposed by Weeks-Chandler-Anderson. Our results show clearly a transition from R>0 (for poorly repulsive interaction) to R<0 when loading attraction in the intermolecular potential.

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

    Science.gov (United States)

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

    2016-12-01

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

  11. Repulsive Interaction of Sulfide Layers on Compressor Impeller Blades Remanufactured Through Plasma Spray Welding

    Science.gov (United States)

    Chang, Y.; Zhou, D.; Wang, Y. L.; Huang, H. H.

    2016-12-01

    This study investigated the repulsive interaction of sulfide layers on compressor impeller blades remanufactured through plasma spray welding (PSW). Sulfide layers on the blades made of FV(520)B steel were prepared through multifarious corrosion experiments, and PSW was utilized to remanufacture blade specimens. The specimens were evaluated through optical microscopy, scanning electron microscopy, energy-dispersive spectroscopy, 3D surface topography, x-ray diffraction, ImageJ software analysis, Vicker's micro-hardness test and tensile tests. Results showed a large number of sulfide inclusions in the fusion zone generated by sulfide layers embodied into the molten pool during PSW. These sulfide inclusions seriously degraded the mechanical performance of the blades remanufactured through PSW.

  12. Instant transformation of learned repulsion into motivational ‘wanting’

    Science.gov (United States)

    Robinson, Mike J.F.; Berridge, Kent C.

    2013-01-01

    Summary Background Learned cues for pleasant rewards often elicit desire, which in addicts may become compulsive. According to the dominant view in addiction neuroscience and reinforcement modeling, such desires are the simple products of learning, coming from past association with reward outcome. Results We demonstrate that cravings are more than merely the product of accumulated pleasure memories: even a repulsive learned cue for unpleasantness can become suddenly desired via activation of mesocorticolimbic circuitry. Rats learned repulsion toward a Pavlovian cue (briefly-inserted metal lever) that always predicted an unpleasant Dead Sea saltiness sensation. Yet upon first re-encounter in a novel sodium depletion state to promote mesocorticolimbic reactivity (reflected by elevated Fos activation in ventral tegmentum, nucleus accumbens, ventral pallidum, and orbitofrontal prefrontal cortex), the learned cue was instantly transformed into an attractive and powerful motivational magnet. Rats jumped and gnawed on the suddenly attractive Pavlovian lever cue, despite having never yet tasted intense saltiness itself as anything other than disgusting. Conclusions Instant desire transformation of a learned cue contradicts views that Pavlovian desires are based essentially on previously learned values (e.g., prediction error or temporal difference models). Instead desire is re-computed at re-encounter by integrating Pavlovian information with current brain/physiological state. This powerful brain transformation reversed strong learned revulsion into avid attraction. Applied to addiction, related mesocorticolimbic transformations (e.g., drugs, neural sensitization) of cues for already pleasant drug experiences could create even more intense cravings. This cue/state transformation helps define what it means to say that addiction hijacks brain limbic circuits of natural reward. PMID:23375893

  13. Repulsive DNA-DNA interactions accelerate viral DNA packaging in phage phi29

    OpenAIRE

    Keller, Nicholas; delToro, Damian; Grimes, Shelley; Jardine, Paul J.; Smith, Douglas E.

    2014-01-01

    We use optical tweezers to study the effect of attractive versus repulsive DNA-DNA interactions on motor-driven viral packaging. Screening of repulsive interactions accelerates packaging, but induction of attractive interactions by spermidine3+ causes heterogeneous dynamics. Acceleration is observed in a fraction of complexes, but most exhibit slowing and stalling, suggesting that attractive interactions promote nonequilibrium DNA conformations that impede the motor. Thus, repulsive interacti...

  14. Repulsive interatomic potentials for noble gas bombardment of Cu and Ni targets

    Energy Technology Data Exchange (ETDEWEB)

    Karolewski, M.A. [Department of Chemistry, University of Brunei Darussalam, Jalan Tungku Link, Gadong BE 1410 (Brunei Darussalam)]. E-mail: mkarol@fos.ubd.edu.bn

    2006-01-15

    Interatomic potentials that are relevant for noble gas bombardment of Cu and Ni targets have been calculated in the energy region below 10 keV. Potentials are calculated for the diatomic species: NeCu, ArCu, KrCu, Cu{sub 2}, ArNi, Ni{sub 2} and NiCu. The calculations primarily employ density functional theory (with the B3LYP exchange-correlation functional). Potential curves derived from Hartree-Fock theory calculations are also discussed. Scalar relativistic effects have been included via the second-order Douglas-Kroll-Hess (DKH2) method. On the basis of a variational argument, it can be shown that the predicted potential curves represent an upper limit to the true potential curves. The potentials provide a basis for assessing corrections required to the ZBL and Moliere screened Coulombic potentials, which are typically found to be too repulsive below 1-2 keV. These corrections significantly improve the accuracy of the sputter yield predicted by molecular dynamics for Ni(1 0 0), whereas the sputter yield predicted for Cu(1 0 0) is negligibly affected. The validity of the pair potential approximation in the repulsive region of the potential is tested by direct calculation of the potentials arising from the interaction of either an Ar or Cu atom with a Cu{sub 3} cluster. The pairwise approximation represents the Ar-Cu{sub 3} potential energy function with an error <3 eV at all Ar-Cu{sub 3} separations. For Cu-Cu{sub 3}, the pairwise approximation underestimates the potential by ca. 10 eV when the interstitial atom is located near the centre of the cluster.

  15. Cosmological evolution of a complex scalar field with repulsive or attractive self-interaction

    Science.gov (United States)

    Suárez, Abril; Chavanis, Pierre-Henri

    2017-03-01

    We study the cosmological evolution of a complex scalar field with a self-interaction potential V (|φ |2) , possibly describing self-gravitating Bose-Einstein condensates, using a fully general relativistic treatment. We generalize the hydrodynamic representation of the Klein-Gordon-Einstein equations in the weak field approximation developed in our previous paper [A. Suárez and P.-H. Chavanis, Phys. Rev. D 92, 023510 (2015), 10.1103/PhysRevD.92.023510]. We establish the general equations governing the evolution of a spatially homogeneous complex scalar field in an expanding background. We show how they can be simplified in the fast oscillation regime (equivalent to the Thomas-Fermi, or semiclassical, approximation) and derive the equation of state of the scalar field in parametric form for an arbitrary potential V (|φ |2) . We explicitly consider the case of a quartic potential with repulsive or attractive self-interaction. For repulsive self-interaction, the scalar field undergoes a stiff matter era followed by a pressureless dark matter era in the weakly self-interacting regime and a stiff matter era followed by a radiationlike era and a pressureless dark matter era in the strongly self-interacting regime. For attractive self-interaction, the scalar field undergoes an inflation era followed by a stiff matter era and a pressureless dark matter era in the weakly self-interacting regime and an inflation era followed by a cosmic stringlike era and a pressureless dark matter era in the strongly self-interacting regime (the inflation era is suggested, not demonstrated). We also find a peculiar branch on which the scalar field emerges suddenly at a nonzero scale factor with a finite energy density. At early times, it behaves as a gas of cosmic strings. At later times, it behaves as dark energy with an almost constant energy density giving rise to a de Sitter evolution. This is due to spintessence. We derive the effective cosmological constant produced by the scalar

  16. Real-time electron dynamics simulation of two-electron transfer reactions induced by nuclear motion

    Science.gov (United States)

    Suzuki, Yasumitsu; Yamashita, Koichi

    2012-04-01

    Real-time electron dynamics of two-electron transfer reactions induced by nuclear motion is calculated by three methods: the numerically exact propagation method, the time-dependent Hartree (TDH) method and the Ehrenfest method. We find that, as long as the nuclei move as localized wave packets, the TDH and Ehrenfest methods can reproduce the exact electron dynamics of a simple charge transfer reaction model containing two electrons qualitatively well, even when nonadiabatic transitions between adiabatic states occur. In particular, both methods can reproduce the cases where a complete two-electron transfer reaction occurs and those where it does not occur.

  17. Multiple replica repulsion technique for efficient conformational sampling of biological systems.

    Science.gov (United States)

    Malevanets, Anatoly; Wodak, Shoshana J

    2011-08-17

    Here, we propose a technique for sampling complex molecular systems with many degrees of freedom. The technique, termed "multiple replica repulsion" (MRR), does not suffer from poor scaling with the number of degrees of freedom associated with common replica exchange procedures and does not require sampling at high temperatures. The algorithm involves creation of multiple copies (replicas) of the system, which interact with one another through a repulsive potential that can be applied to the system as a whole or to portions of it. The proposed scheme prevents oversampling of the most populated states and provides accurate descriptions of conformational perturbations typically associated with sampling ground-state energy wells. The performance of MRR is illustrated for three systems of increasing complexity. A two-dimensional toy potential surface is used to probe the sampling efficiency as a function of key parameters of the procedure. MRR simulations of the Met-enkephalin pentapeptide, and the 76-residue protein ubiquitin, performed in presence of explicit water molecules and totaling 32 ns each, investigate the ability of MRR to characterize the conformational landscape of the peptide, and the protein native basin, respectively. Results obtained for the enkephalin peptide reflect more closely the extensive conformational flexibility of this peptide than previously reported simulations. Those obtained for ubiquitin show that conformational ensembles sampled by MRR largely encompass structural fluctuations relevant to biological recognition, which occur on the microsecond timescale, or are observed in crystal structures of ubiquitin complexes with other proteins. MRR thus emerges as a very promising simple and versatile technique for modeling the structural plasticity of complex biological systems. Copyright © 2011 Biophysical Society. Published by Elsevier Inc. All rights reserved.

  18. S-matrix theory of two-electron momentum distribution produced by double ionization in intense laser fields.

    Science.gov (United States)

    Becker, A; Faisal, F

    2001-03-26

    Recently observed momentum distribution of doubly charged recoil-ions of atoms produced by femtosecond infrared laser pulses is analyzed using the so-called intense-field many-body S-matrix theory. Observed characteristics of the momentum distributions, parallel and perpendicular to the polarization axis, are reproduced by the theory. It is shown that correlated energy-sharing between the two electrons in the intermediate state and their 'Volkov-dressing' in the final state, can explain the origin of these characteristics.

  19. Two-electron reduction of ethylene carbonate: a quantum chemistry re-examination of mechanisms

    CERN Document Server

    Leung, Kevin

    2013-01-01

    Passivating solid-electrolyte interphase (SEI) films arising from electrolyte decomposition on low-voltage lithium ion battery anode surfaces are critical for battery operations. We review the recent theoretical literature on electrolyte decomposition and emphasize the modeling work on two-electron reduction of ethylene carbonate (EC, a key battery organic solvent). One of the two-electron pathways, which releases CO gas, is re-examined using simple quantum chemistry calculations. Excess electrons are shown to preferentially attack EC in the order (broken EC^-) > (intact EC^-) > EC. This confirms the viability of two electron processes and emphasizes that they need to be considered when interpreting SEI experiments. An estimate of the crossover between one- and two-electron regimes under a homogeneous reaction zone approximation is proposed.

  20. Slit-Robo Repulsive Signaling Extrudes Tumorigenic Cells from Epithelia.

    Science.gov (United States)

    Vaughen, John; Igaki, Tatsushi

    2016-12-19

    Cells dynamically interact throughout animal development to coordinate growth and deter disease. For example, cell-cell competition weeds out aberrant cells to enforce homeostasis. In Drosophila, tumorigenic cells mutant for the cell polarity gene scribble (scrib) are actively eliminated from epithelia when surrounded by wild-type cells. While scrib cell elimination depends critically on JNK signaling, JNK-dependent cell death cannot sufficiently explain scrib cell extirpation. Thus, how JNK executed cell elimination remained elusive. Here, we show that repulsive Slit-Robo2-Ena signaling exerts an extrusive force downstream of JNK to eliminate scrib cells from epithelia by disrupting E-cadherin. While loss of Slit-Robo2-Ena in scrib cells potentiates scrib tumor formation within the epithelium, Robo2-Ena hyperactivation surprisingly triggers luminal scrib tumor growth following excess extrusion. This extrusive signaling is amplified by a positive feedback loop between Slit-Robo2-Ena and JNK. Our observations provide a potential causal mechanism for Slit-Robo dysregulation in numerous human cancers.

  1. Casimir-Polder repulsion near edges: wedge apex and a screen with an aperture

    CERN Document Server

    Milton, Kimball A; Parashar, Prachi; Pourtolami, Nima; Brevik, Iver; Ellingsen, Simen A

    2011-01-01

    Although repulsive effects have been predicted for quantum vacuum forces between bodies with nontrivial electromagnetic properties, such as between a perfect electric conductor and a perfect magnetic conductor, realistic repulsion seems difficult to achieve. Repulsion is possible if the medium between the bodies has a permittivity in value intermediate to those of the two bodies, but this may not be a useful configuration. Here, inspired by recent numerical work, we initiate analytic calculations of the Casimir-Polder interaction between an atom with anisotropic polarizability and a plate with an aperture. In particular, for a semi-infinite plate, and, more generally, for a wedge, the problem is exactly solvable, and for sufficiently large anisotropy, Casimir-Polder repulsion is indeed possible, in agreement with the previous numerical studies. In order to achieve repulsion, what is needed is a sufficiently sharp edge (not so very sharp, in fact) so that the directions of polarizability of the conductor and t...

  2. Riemannian geometry of thermodynamics and systems with repulsive power-law interactions

    Science.gov (United States)

    Ruppeiner, George

    2005-07-01

    A Riemannian geometric theory of thermodynamics based on the postulate that the curvature scalar R is proportional to the inverse free energy density is used to investigate three-dimensional fluid systems of identical classical point particles interacting with each other via a power-law potential energy γr-α . Such systems are useful in modeling melting transitions. The limit α→∞ corresponds to the hard sphere gas. A thermodynamic limit exists only for short-range (α>3) and repulsive (γ>0) interactions. The geometric theory solutions for given α>3 , γ>0 , and any constant temperature T have the following properties: (1) the thermodynamics follows from a single function b(ρT-3/α) , where ρ is the density; (2) all solutions are equivalent up to a single scaling constant for ρT-3/α , related to γ via the virial theorem; (3) at low density, solutions correspond to the ideal gas; (4) at high density there are solutions with pressure and energy depending on density as expected from solid state physics, though not with a Dulong-Petit heat capacity limit; (5) for 33.7913 a phase transition is required to go between these regimes; (7) for any α>3 we may include a first-order phase transition, which is expected from computer simulations; and (8) if α→∞ , the density approaches a finite value as the pressure increases to infinity, with the pressure diverging logarithmically in the density difference.

  3. Riemannian geometry of thermodynamics and systems with repulsive power-law interactions.

    Science.gov (United States)

    Ruppeiner, George

    2005-07-01

    A Riemannian geometric theory of thermodynamics based on the postulate that the curvature scalar R is proportional to the inverse free energy density is used to investigate three-dimensional fluid systems of identical classical point particles interacting with each other via a power-law potential energy gamma r(-alpha) . Such systems are useful in modeling melting transitions. The limit alpha-->infinity corresponds to the hard sphere gas. A thermodynamic limit exists only for short-range (alpha>3) and repulsive (gamma>0) interactions. The geometric theory solutions for given alpha>3 , gamma>0 , and any constant temperature T have the following properties: (1) the thermodynamics follows from a single function b (rho T(-3/alpha) ) , where rho is the density; (2) all solutions are equivalent up to a single scaling constant for rho T(-3/alpha) , related to gamma via the virial theorem; (3) at low density, solutions correspond to the ideal gas; (4) at high density there are solutions with pressure and energy depending on density as expected from solid state physics, though not with a Dulong-Petit heat capacity limit; (5) for 33.7913 a phase transition is required to go between these regimes; (7) for any alpha>3 we may include a first-order phase transition, which is expected from computer simulations; and (8) if alpha-->infinity, the density approaches a finite value as the pressure increases to infinity, with the pressure diverging logarithmically in the density difference.

  4. Repulsive interactions induced by specific adsorption: Anomalous step diffusivity and inadequacy of nearest-neighbor Ising model. (part I experimental)

    Science.gov (United States)

    Al-Shakran, Mohammad; Kibler, Ludwig A.; Jacob, Timo; Ibach, Harald; Beltramo, Guillermo L.; Giesen, Margret

    2016-09-01

    This is Part I of two closely related papers, where we show that the specific adsorption of anions leads to a failure of the nearest-neighbor Ising model to describe island perimeter curvatures on Au(100) electrodes in dilute KBr, HCl and H2SO4 electrolytes and the therewith derived step diffusivity vs. step orientation. This result has major consequences for theoretical studies aiming at the understanding of growth, diffusion and degradation phenomena. Part I focuses on the experimental data. As shown theoretically in detail in Part II (doi:10.1016/j.susc.2016.03.022), a set of nearest-neighbor and next-nearest-neighbor interaction energies (ɛNN, ɛNNN) can uniquely be derived from the diffusivity of steps along and . We find strong repulsive next-nearest neighbor (NNN) interaction in KBr and HCl, whereas NNN interaction is negligibly for H2SO4. The NNN repulsive interaction energy ɛNNN therefore correlates positively with the Gibbs adsorption energy of the anions. We find furthermore that ɛNNN increases with increasing Br- and Cl- coverage. The results for ɛNN and ɛNNN are quantitatively consistent with the coverage dependence of the step line tension. We thereby establish a sound experimental base for theoretical studies on the energetics of steps in the presence of specific adsorption.

  5. Water anomalous thermodynamics, attraction, repulsion, and hydrophobic hydration

    Science.gov (United States)

    Cerdeiriña, Claudio A.; Debenedetti, Pablo G.

    2016-04-01

    A model composed of van der Waals-like and hydrogen bonding contributions that simulates the low-temperature anomalous thermodynamics of pure water while exhibiting a second, liquid-liquid critical point [P. H. Poole et al., Phys. Rev. Lett. 73, 1632 (1994)] is extended to dilute solutions of nonionic species. Critical lines emanating from such second critical point are calculated. While one infers that the smallness of the water molecule may be a relevant factor for those critical lines to move towards experimentally accessible regions, attention is mainly focused on the picture our model draws for the hydration thermodynamics of purely hydrophobic and amphiphilic non-electrolyte solutes. We first focus on differentiating solvation at constant volume from the corresponding isobaric process. Both processes provide the same viewpoint for the low solubility of hydrophobic solutes: it originates from the combination of weak solute-solvent attractive interactions and the specific excluded-volume effects associated with the small molecular size of water. However, a sharp distinction is found when exploring the temperature dependence of hydration phenomena since, in contrast to the situation for the constant-V process, the properties of pure water play a crucial role at isobaric conditions. Specifically, the solubility minimum as well as enthalpy and entropy convergence phenomena, exclusively ascribed to isobaric solvation, are closely related to water's density maximum. Furthermore, the behavior of the partial molecular volume and the partial molecular isobaric heat capacity highlights the interplay between water anomalies, attraction, and repulsion. The overall picture presented here is supported by experimental observations, simulations, and previous theoretical results.

  6. Glass transition of repulsive charged rods (fd-viruses).

    Science.gov (United States)

    Kang, Kyongok

    2014-05-14

    It has recently been shown that suspensions of long and thin charged fibrous viruses (fd) form a glass at low ionic strengths. The corresponding thick electric double layers give rise to long-ranged repulsive electrostatic interactions, which lead to caging and structural arrest at concentrations far above the isotropic-nematic coexistence region. Structural arrest and freezing of the orientational texture are found to occur at the same concentration. In addition, various types of orientational textures are equilibrated below the glass transition concentration, ranging from a chiral-nematic texture with a large pitch (of about 100 μm), an X-pattern, and a tightly packed domain texture, consisting of helical domains with a relatively small pitch (of about 10 μm) and twisted boundaries. The dynamics of both particles as well as the texture are discussed, below and above the glass transition. Dynamic light scattering correlation functions exhibit two dynamical modes, where the slow mode is attributed to the elasticity of helical domains. On approach of the glass-transition concentration, the slow mode increases in amplitude, while as the amplitudes of the fast and slow mode become equal at the glass transition. Finally, interesting features of the "transient" behaviors of charged fd-rod glass are shown as the initial caging due to structural arrest, the propagation of flow originating from stress release, and the transition to the final metastable glass state. In addition to the intensity correlation function, power spectra are presented as a function of the waiting time, at the zero-frequency limit that may access to the thermal anomalities in a charged system.

  7. Benchmark values for molecular two-electron integrals arising from the Dirac equation

    Science.gov (United States)

    Baǧcı, A.; Hoggan, P. E.

    2015-02-01

    The two-center two-electron Coulomb and hybrid integrals arising in relativistic and nonrelativistic ab initio calculations on molecules are evaluated. Compact, arbitrarily accurate expressions are obtained. They are expressed through molecular auxiliary functions and evaluated with the numerical Global-adaptive method for arbitrary values of parameters in the noninteger Slater-type orbitals. Highly accurate benchmark values are presented for these integrals. The convergence properties of new molecular auxiliary functions are investigated. The comparison for two-center two-electron integrals is made with results obtained from single center expansions by translation of the wave function to a single center with integer principal quantum numbers and results obtained from the Cuba numerical integration algorithm, respectively. The procedures discussed in this work are capable of yielding highly accurate two-center two-electron integrals for all ranges of orbital parameters.

  8. Benchmark values for molecular two-electron integrals arising from the Dirac equation.

    Science.gov (United States)

    Bağcı, A; Hoggan, P E

    2015-02-01

    The two-center two-electron Coulomb and hybrid integrals arising in relativistic and nonrelativistic ab initio calculations on molecules are evaluated. Compact, arbitrarily accurate expressions are obtained. They are expressed through molecular auxiliary functions and evaluated with the numerical Global-adaptive method for arbitrary values of parameters in the noninteger Slater-type orbitals. Highly accurate benchmark values are presented for these integrals. The convergence properties of new molecular auxiliary functions are investigated. The comparison for two-center two-electron integrals is made with results obtained from single center expansions by translation of the wave function to a single center with integer principal quantum numbers and results obtained from the Cuba numerical integration algorithm, respectively. The procedures discussed in this work are capable of yielding highly accurate two-center two-electron integrals for all ranges of orbital parameters.

  9. The screened pseudo-charge repulsive potential in perturbed orbitals for band calculations by DFT+U.

    Science.gov (United States)

    Huang, Bolong

    2017-03-06

    The conventional linear response overestimates the U in DFT+U calculations for solids with fully occupied orbitals. Here, we demonstrate that the challenge arises from the incomplete cancellation of the electron-electron Coulomb repulsion energy under external perturbation. We applied the second charge response, denoted as the "pseudo-charge" model, to offset such residue effects. Counteracting between these two charge response-induced Coulomb potentials, the U parameters are self-consistently obtained by fulfilling the conditions for minimizing the non-Koopmans energy. Moreover, the pseudo-charge-induced repulsive potential shows a screening behavior related to the orbital occupation and is potentially in compliance with the screened exact exchange-correlation of electrons. The resultant U parameters are self-consistent solutions for improved band structure calculations by the DFT+U method. This work extends the validity of the linear response method to both partially and fully occupied orbitals and gives a reference for estimating the Hubbard U parameter prior to other advanced methods. The U parameters were determined in a transferability test using both PBE and hybrid density functional methods, and the results showed that this method is independent of the functional. The electronic structures determined from the hybrid-DFT+U(hybrid) approach are provided. Comparisons are also made with the recently developed self-consistent hybrid-DFT+Uw method.

  10. Two-electron reductive carbonylation of terminal uranium(V) and uranium(VI) nitrides to cyanate by carbon monoxide.

    Science.gov (United States)

    Cleaves, Peter A; King, David M; Kefalidis, Christos E; Maron, Laurent; Tuna, Floriana; McInnes, Eric J L; McMaster, Jonathan; Lewis, William; Blake, Alexander J; Liddle, Stephen T

    2014-09-22

    Two-electron reductive carbonylation of the uranium(VI) nitride [U(Tren(TIPS))(N)] (2, Tren(TIPS)=N(CH2CH2NSiiPr3)3) with CO gave the uranium(IV) cyanate [U(Tren(TIPS))(NCO)] (3). KC8 reduction of 3 resulted in cyanate dissociation to give [U(Tren(TIPS))] (4) and KNCO, or cyanate retention in [U(Tren(TIPS))(NCO)][K(B15C5)2] (5, B15C5=benzo-15-crown-5 ether) with B15C5. Complexes 5 and 4 and KNCO were also prepared from CO and the uranium(V) nitride [{U(Tren(TIPS))(N)K}2] (6), with or without B15C5, respectively. Complex 5 can be prepared directly from CO and [U(Tren(TIPS))(N)][K(B15C5)2] (7). Notably, 7 reacts with CO much faster than 2. This unprecedented f-block reactivity was modeled theoretically, revealing nucleophilic attack of the π* orbital of CO by the nitride with activation energy barriers of 24.7 and 11.3 kcal mol(-1) for uranium(VI) and uranium(V), respectively. A remarkably simple two-step, two-electron cycle for the conversion of azide to nitride to cyanate using 4, NaN3 and CO is presented.

  11. Dilution and resonance enhanced repulsion in non-equilibrium fluctuation forces

    CERN Document Server

    Bimonte, Giuseppe; Kruger, Matthias; Kardar, Mehran

    2011-01-01

    In equilibrium, forces induced by fluctuations of the electromagnetic field between electrically polarizable objects (microscopic or macroscopic) in vacuum are always attractive. The force may, however, become repulsive for microscopic particles coupled to thermal baths with different temperatures. We demonstrate that this non-equilibrium repulsion can be realized also between macroscopic objects, as planar slabs, if they are kept at different temperatures. It is shown that repulsion can be enhanced by (i) tuning of material resonances in the thermal region, and by (ii) reducing the dielectric contrast due to "dilution". This can lead to stable equilibrium positions. We discuss the realization of these effects for aerogels, yielding repulsion down to sub-micron distances at realistic porosities.

  12. Mean transverse momenta correlations in hadron-hadron collisions in MC toy model with repulsing strings

    Energy Technology Data Exchange (ETDEWEB)

    Altsybeev, Igor [St. Petersburg State University (Russian Federation)

    2016-01-22

    In the present work, Monte-Carlo toy model with repulsing quark-gluon strings in hadron-hadron collisions is described. String repulsion creates transverse boosts for the string decay products, giving modifications of observables. As an example, long-range correlations between mean transverse momenta of particles in two observation windows are studied in MC toy simulation of the heavy-ion collisions.

  13. Performance of repulsive type magnetic bearing system under nonuniform magnetization of permanent magnet

    OpenAIRE

    Ohji, T.; Mukhopadhyay, S. C.; Iwahara, Masayoshi; Yamada, Sotoshi

    2000-01-01

    Permanent magnet bearing system utilizes the repulsive forces between the stator and rotor permanent magnets (PM) for the levitation of the system and it results a simplified axial control scheme. A repulsive type magnetic bearing system based on the above principle was fabricated in our laboratory. Material characteristics and the configuration of the permanent magnets are the central component for this type of bearing system. Due to aging or as both the magnets are repelling each other, the...

  14. Relaxation and Dephasing in a Two-Electron 13C Nanotube Double Quantum Dot

    DEFF Research Database (Denmark)

    Churchill, H O H; Kuemmeth, Ferdinand; Harlow, J W;

    2009-01-01

    We use charge sensing of Pauli blockade (including spin and isospin) in a two-electron 13C nanotube double quantum dot to measure relaxation and dephasing times. The relaxation time T1 first decreases with a parallel magnetic field and then goes through a minimum in a field of 1.4 T. We attribute...

  15. Observation and spectroscopy of a two-electron Wigner molecule in an ultraclean carbon nanotube

    DEFF Research Database (Denmark)

    Pecker, S.; Kuemmeth, Ferdinand; Secchi, A.;

    2013-01-01

    Two electrons on a string form a simple model system where Coulomb interactions are expected to play an interesting role. In the presence of strong interactions, these electrons are predicted to form a Wigner molecule, separating to the ends of the string. This spatial structure is believed...

  16. Calculation of differential cross section for dielectronic recombination with two-electron uranium

    CERN Document Server

    Lyashchenko, Konstantin N

    2016-01-01

    Calculation of the differential cross section for the dielectronic recombination with two-electron uranium within the framework of QED is presented. The polarization of the emitted photon is investigated. The contributions of the Breit interaction and the interference of the photon multipoles are studied.

  17. Repulsive and Restoring Casimir Forces Based on Magneto-Optical Effect

    Institute of Scientific and Technical Information of China (English)

    ZENG Ran; YANG Ya-Ping

    2011-01-01

    The Casimir force direction tuned by the external magnetic field due to the magneto-optical Voigt effect is investigated. The magneto-optical effect gives rise to the modified frequency-dependent electric permittivity and thus the electromagnetic properties of the materials can be adjusted to satisfy the condition of the formation of repulsive Casimir force. It is found that between the ordinary dielectric slab and magneto-optical material slab, a repulsive force may exist by adjusting the applied magnetic field. The restoring Casimir force can also be obtained if suitable parameter values are taken. For realistic materials, the repulsive and the restoring force is shown to possibly take place at typical distances in microelectromechanical systems.%@@ The Casimir force direction tuned by the external magnetic field due to the magneto-optical Voigt effect is investigated.The magneto-optical effect gives rise to the modified frequency-dependent electric permittivity and thus the electromagnetic properties of the materials can be adjusted to satisfy the condition of the formation of repulsive Casimir force.It is found that between the ordinary dielectric slab and magneto-optical material slab,a repulsive force may exist by adjusting the applied magnetic field.The restoring Casimir force can also be obtained if suitable parameter values are taken.For realistic materials,the repulsive and the restoring force is shown to possibly take place at typical distances in microelectromechanical systems.

  18. Beyond Born-Mayer: Improved models for short-range repulsion in ab initio force fields

    CERN Document Server

    Van Vleet, Mary J; Stone, Anthony J; Schmidt, J R

    2016-01-01

    Short-range repulsion within inter-molecular force fields is conventionally described by either Lennard-Jones (${A}/{r^{12}}$) or Born-Mayer ($A\\exp(-Br)$) forms. Despite their widespread use, these simple functional forms are often unable to describe the interaction energy accurately over a broad range of inter-molecular distances, thus creating challenges in the development of ab initio force fields and potentially leading to decreased accuracy and transferability. Herein, we derive a novel short-range functional form based on a simple Slater-like model of overlapping atomic densities and an iterated stockholder atom (ISA) partitioning of the molecular electron density. We demonstrate that this Slater-ISA methodology yields a more accurate, transferable, and robust description of the short-range interactions at minimal additional computational cost compared to standard Lennard-Jones or Born-Mayer approaches. Finally, we show how this methodology can be adapted to yield the standard Born-Mayer functional for...

  19. Two-dimensional O(3) model at nonzero density: From dual lattice simulations to repulsive bosons

    Science.gov (United States)

    Bruckmann, Falk; Gattringer, Christof; Kloiber, Thomas; Sulejmanpasic, Tin

    2016-12-01

    We discuss the thermodynamics of the O(3) nonlinear sigma model in 1 +1 dimensions at nonzero chemical potential (equivalent to a magnetic field). In its conventional field theory representation the model suffers from a sign problem. By dualizing the model, we are able to fully access the nonzero density regime of an asymptotically free theory with dynamical mass gap at arbitrary chemical potential values. We find a quantum phase transition at zero temperature where as a function of the chemical potential the density assumes a nonzero value. Measuring the spin stiffness we present evidence for a corresponding dynamical critical exponent z close to 2. The low energy O(3) model is conjectured to be described by a massive boson triplet with repulsive interactions. We confirm the universal square-root behavior expected for such a system at low density (and temperature) and compare our data to the results of Bethe Ansatz solutions of the relativistic and nonrelativistic one-dimensional Bose gas. We also comment on a potential Berezinskii-Kosterlitz-Thouless transition at nonzero density.

  20. Highly accurate wavefunctions for two-electron systems using two parameteres

    CERN Document Server

    Chauhan, Rabeet Singh

    2015-01-01

    It is shown for two electron atoms that ground-state wavefunctions of the form $\\Psi(\\vec{r_{1}}, \\vec{r_{2}})=\\phi(\\vec{r_{1}})\\phi(\\vec{r_{2}})(\\cosh ar_{1}+\\cosh ar_{2})(1+0.5 r_{12}e^{-b r_{12}})$ where $\\vec{r_{1}}$ and $\\vec{r_{2}}$ are the coordinates of two electrons and $r_{12}=|\\vec{r_{1}}-\\vec{r_{2}}|$, can be made highly accurate by optimizing $a$, $b$ and $\\phi$. This is done by solving a variationally derived equation for $\\phi$ for a given $a$ and $b$ and finding $a$ and $b$ so that the expectation value of the Hamiltonian is minimum. For the set $\\{a, b, \\phi\\}$ the values for various quantities obtained from the above wavefunction are compared with those given by $204$-parameter wavefunction of Koga et al. and are found to be matching quite accurately(within ppm) with them.

  1. Coulomb barrier and exchange interaction in dynamical two-electron systems

    Science.gov (United States)

    Gregoire, Maxwell; Lougovski, Pavel; Batelaan, Herman

    2012-06-01

    Recent electron sources can produce pulses containing multiple electrons that are confined both laterally and longitudinally. Given that the highest reported degeneracy for continuous sources of free electrons is about 10-4, it would be interesting to know the degeneracy for these pulsed sources. We previously studied one-dimensional two-electron degeneracy [1], and we now study three-dimensional two-electron degeneracy as a function of time. Our primary goal is to use this project as a necessary step to studying three-dimensional n-electron degeneracy. Our second goal is to develop a theory that predicts the outcome of Hasselbach's experiment demonstrating the Hanbury Brown-Twiss Effect [2] for free electrons.[4pt] [1] Lougovski P, and Batelaan H, Phys. Rev. A 84, 023417 (2011).[0pt] [2] Kiesel H, Renz A, and Hasselbach F, Nature. 418, 392-4 (2002).

  2. A compact terahertz free-electron laser with two gratings driven by two electron-beams

    Science.gov (United States)

    Liu, Weihao; Lu, Yalin; Wang, Lin; Jia, Qika

    2017-02-01

    We proposed and investigated a novel terahertz free-electron laser, which is based on two gratings driven by two electron-beams. Two gratings are symmetrically arranged to form an open-cavity. Two electron-beams generate special Smith-Purcell radiations, respectively, from two gratings. When radiation interferes constructively, operation modes of the open-cavity are excited and then amplified by beam-wave interactions. By means of particle-in-cell simulations, we have shown that, with compact equipments and available electron-beams, this scheme can generate radiation with power and efficiency being higher than those of majority radiation sources in the vicinity region of 1 THz. It can promisingly be developed as a high-power, high-efficiency, and compact terahertz source for practice.

  3. The structure of approximate two electron wavefunctions in intense laser driven ionization dynamics

    CERN Document Server

    Sato, Takeshi

    2014-01-01

    The structure of approximate two electron wavefunction is deeply investigated, both theoretically and numerically, in the strong-field driven ionization dynamics. Theoretical analyses clarify that for two electron singlet systems, the previously proposed time-dependent extended Hartree-Fock (TD-EHF) method [Phys. Rev. A 51, 3999 (1995)] is equivalent to the multiconfiguration time-dependent Hartree-Fock method with two occupied orbitals. The latter wavefunction is further transformed into the natural expansion form, enabling the direct propagation of the natural orbitals (NOs). These methods, as well as the conventional time-dependent Hartree-Fock (TDHF) method, are numerically assessed for the description of ionization dynamics of one-dimensional helium atom model. This numerical analysis (i) explains the reason behind the well-known failure of TDHF method to describe tunneling ionization, (ii) demonstrates the interpretive power of the TD-EHF wavefunction both in the original nonorthogonal and the NO-based ...

  4. Soft repulsive mixtures under gravity: Brazil-nut effect, depletion bubbles, boundary layering, nonequilibrium shaking

    Science.gov (United States)

    Kruppa, Tobias; Neuhaus, Tim; Messina, René; Löwen, Hartmut

    2012-04-01

    A binary mixture of particles interacting via long-ranged repulsive forces is studied in gravity by computer simulation and theory. The more repulsive A-particles create a depletion zone of less repulsive B-particles around them reminiscent to a bubble. Applying Archimedes' principle effectively to this bubble, an A-particle can be lifted in a fluid background of B-particles. This "depletion bubble" mechanism explains and predicts a brazil-nut effect where the heavier A-particles float on top of the lighter B-particles. It also implies an effective attraction of an A-particle towards a hard container bottom wall which leads to boundary layering of A-particles. Additionally, we have studied a periodic inversion of gravity causing perpetuous mutual penetration of the mixture in a slit geometry. In this nonequilibrium case of time-dependent gravity, the boundary layering persists. Our results are based on computer simulations and density functional theory of a two-dimensional binary mixture of colloidal repulsive dipoles. The predicted effects also occur for other long-ranged repulsive interactions and in three spatial dimensions. They are therefore verifiable in settling experiments on dipolar or charged colloidal mixtures as well as in charged granulates and dusty plasmas.

  5. A requirement for filopodia extension toward Slit during Robo-mediated axon repulsion.

    Science.gov (United States)

    McConnell, Russell E; Edward van Veen, J; Vidaki, Marina; Kwiatkowski, Adam V; Meyer, Aaron S; Gertler, Frank B

    2016-04-25

    Axons navigate long distances through complex 3D environments to interconnect the nervous system during development. Although the precise spatiotemporal effects of most axon guidance cues remain poorly characterized, a prevailing model posits that attractive guidance cues stimulate actin polymerization in neuronal growth cones whereas repulsive cues induce actin disassembly. Contrary to this model, we find that the repulsive guidance cue Slit stimulates the formation and elongation of actin-based filopodia from mouse dorsal root ganglion growth cones. Surprisingly, filopodia form and elongate toward sources of Slit, a response that we find is required for subsequent axonal repulsion away from Slit. Mechanistically, Slit evokes changes in filopodium dynamics by increasing direct binding of its receptor, Robo, to members of the actin-regulatory Ena/VASP family. Perturbing filopodium dynamics pharmacologically or genetically disrupts Slit-mediated repulsion and produces severe axon guidance defects in vivo. Thus, Slit locally stimulates directional filopodial extension, a process that is required for subsequent axonal repulsion downstream of the Robo receptor.

  6. Evidence for ferromagnetic instability in a repulsive Fermi gas of ultracold atoms

    CERN Document Server

    Valtolina, G; Amico, A; Burchianti, A; Recati, A; Enss, T; Inguscio, M; Zaccanti, M; Roati, G

    2016-01-01

    Ferromagnetism is among the most spectacular manifestations of interactions within many-body fermion systems. In contrast to weak-coupling phenomena, it requires strong repulsion to develop, making a quantitative description of ferromagnetic materials notoriously difficult. This is especially true for itinerant ferromagnets, where magnetic moments are not localized into a crystal lattice. In particular, it is still debated whether the simplest case envisioned by Stoner of a homogeneous Fermi gas with short-range repulsive interactions can exhibit ferromagnetism at all. In this work, we positively answer this question by studying a clean model system consisting of a binary spin-mixture of ultracold 6Li atoms, whose repulsive interaction is tuned via a Feshbach resonance. We drastically limit detrimental pairing effects that affected previous studies by preparing the gas in a magnetic domain-wall configuration. We reveal the ferromagnetic instability by observing the softening of the spin-dipole collective mode...

  7. Repulsion of polarised particles from anisotropic materials with a near-zero permittivity component

    Institute of Scientific and Technical Information of China (English)

    Francisco J Rodríguez-Fortu(n)o; Anatoly V Zayats

    2016-01-01

    Reduction of adhesion and stiction is crucial for robust operation on nanomechanical and optofluidic devices as well as atom and molecule behaviour near surfaces.It can be achieved using electric charging,magnetic materials or light pressure and optical trapping.Here we show that a particle scattering or emitting in close proximity to an anisotropic substrate can experience a repulsive force if one of the diagonal components of the permittivity tensor is close to zero.We derive an analytic condition for the existence of such repulsive force depending on the optical properties of the substrate.We also demonstrate the effect using realistic anisotropic metamaterial implementations of a substrate.The anisotropic metamaterial approach using metal-dielectric and graphene-dielectric multilayers provides a tuneable spectral range and a very broad bandwidth of electromagnetic repulsion forces,in contrast to isotropic substrates.

  8. Unc5B associates with LARG to mediate the action of repulsive guidance molecule.

    Science.gov (United States)

    Hata, Katsuhiko; Kaibuchi, Kozo; Inagaki, Shinobu; Yamashita, Toshihide

    2009-03-09

    Neuronal axons are guided by attractive and repulsive cues in their local environment. Because the repulsive guidance molecule A (RGMa) was originally identified as an axon repellent in the visual system, diverse functions in the developing and adult central nervous system have been ascribed to it. RGMa binding to its receptor neogenin induces RhoA activation, leading to inhibitory/repulsive behavior and collapse of the neuronal growth cone. However, the precise mechanisms that regulate RhoA activation are poorly understood. In this study, we show that Unc5B, a member of the netrin receptor family, interacts with neogenin as a coreceptor for RGMa. Moreover, leukemia-associated guanine nucleotide exchange factor (LARG) associates with Unc5B to transduce the RhoA signal. Focal adhesion kinase (FAK) is involved in RGMa-induced tyrosine phosphorylation of LARG as well as RhoA activation. These findings uncover the molecular basis for diverse functions mediated by RGMa.

  9. Density dependence of the /s-wave repulsion in pionic atoms

    Science.gov (United States)

    Friedman, E.

    2002-11-01

    Several mechanisms of density dependence of the s-wave repulsion in pionic atoms, beyond the conventional model, are tested by parameter fits to a large (106 points) set of data from 16O to 238U, including 'deeply bound' states in 205Pb. Special attention is paid to the proper choice of nuclear density distributions. A density-dependent isovector scattering amplitude suggested recently by Weise to result from a density dependence of the pion decay constant is introduced and found to account for most of the so-called anomalous repulsion. The presence of such an effect might indicate partial chiral symmetry restoration in dense matter. The anomalous repulsion is fully accounted for when an additional relativistic impulse approximation term is included in the potential.

  10. Pauli repulsions exist only in the eye of the beholder.

    Science.gov (United States)

    Bader, Richard F W

    2006-03-20

    This paper presents a rebuttal to the preceding paper in this issue entitled "Hydrogen-Hydrogen Bonding in Planar Biphenyl, Predicted by Atoms-In-Molecules Theory, Does Not Exist". The arguments presented therein are based on an arbitrary partitioning of the energy into contributions from physically unrealizable states of the system. The response given here is presented in terms of the Feynman, Ehrenfest, and virial theorems of quantum mechanics and the observable properties of a system. A reader is thus free to choose between subjectivity or physics.

  11. A new conveyor system based on a passive magnetic levitation unit having repulsive-type magnetic bearings

    Science.gov (United States)

    Ohji, T.; Ichiyama, S.; Amei, K.; Sakui, M.; Yamada, S.

    2004-05-01

    A magnetic repulsive-type conveyor system is proposed as a new application of repulsive-type magnetic bearings, which use repulsive forces between the stator and rotor permanent magnets. The proposed conveyer is composed by aligning many passive magnetic levitation units. Each unit also contains electromagnets to oscillate a levitator shaft in the radial direction. The way of generating vibration and rotation in the conveyance direction was examined by the various excitation methods.

  12. Theory of repulsive charged colloids in slit-pores

    Science.gov (United States)

    Gallardo, Alberto; Grandner, Stefan; Almarza, Noé G.; Klapp, Sabine H. L.

    2012-07-01

    Using classical density functional theory (DFT) we analyze the structure of the density profiles and solvation pressures of negatively charged colloids confined in slit pores. The considered model, which was already successfully employed to study a real colloidal (silica) suspension [S. H. L. Klapp et al., Phys. Rev. Lett. 100, 118303 (2008), 10.1103/PhysRevLett.100.118303], involves only the macroions which interact via the effective Derjaguin-Landau-Verwey-Overbeek (DLVO) potential supplemented by a hard core interaction. The solvent enters implicitly via the screening length of the DLVO interaction. The free energy functional describing the colloidal suspension consists of a hard sphere contribution obtained from fundamental measure theory and a long range contribution which is treated using two types of approximations. One of them is the mean field approximation (MFA) and the remaining is based on Rosenfeld's perturbative method for constructing the Helmholtz energy functional. These theoretical calculations are carried out at different bulk densities and wall separations to compare finally to grand canonical Monte Carlo simulations. We also consider the impact of charged walls. Our results show that the perturbative DFT method yields generally qualitatively consistent and, for some systems, also quantitatively reliable results. In MFA, on the other hand, the neglect of charge-induced correlations leads to a breakdown of this approach in a broad range of densities.

  13. Attractive and Repulsive Particle Swarm Optimization and Random Virus Algorithm for Solving Reactive Power Optimization Problem

    Directory of Open Access Journals (Sweden)

    K. Lenin

    2013-03-01

    Full Text Available Reactive Power Optimization is a complex combinatorial optimization problem involving non-linear function having multiple local minima, non-linear and discontinuous constrains. This paper presents Attractive and repulsive Particle Swarm Optimization (ARPSO and Random Virus Algorithm (RVA in trying to overcome the Problem of premature convergence. RVA and ARPSO is applied to Reactive Power Optimization problem and is evaluated on standard IEEE 30Bus System. The results show that RVA prevents premature convergence to high degree but still keeps a rapid convergence. It gives best solution when compared to Attractive and repulsive Particle Swarm Optimization (ARPSO and Particle Swarm Optimization (PSO.

  14. Aggregation kinetics of single-walled carbon nanotubes investigated using mechanically wrapped multinuclear complexes: probing the tube-tube repulsive barrier.

    Science.gov (United States)

    Ameen, Anjail A; Giordano, Andrea N; Alston, Jeffrey R; Forney, Michael W; Herring, Natalie P; Kobayashi, Shiho; Ridlen, Shawn G; Subaran, Sarah S; Younts, Thomas J; Poler, J C

    2014-03-28

    The rational design of supraparticle assemblies requires a detailed understanding of directed assembly processes. The stability of dispersions of nanoscale materials, like single-walled carbon nanotubes (SWCNTs), is still not fully understood, nor are the mechanisms of aggregation and assembly. A detailed balance of attractive van der Waals type interactions with various repulsive barrier mechanisms is needed to control the assembly of industrially viable and functional hybrid-nanoscale supraparticles. We report a detailed study of SWCNT dispersion stability and aggregation kinetics as a function of the nature of the coagulant used in various solvent systems. We explore three classes of coagulants that vary in charge, size, shape, solvation energy, and the ability to bind to the SWCNTs. We use these kinetic data to assess the tube-solvent-coagulant-tube interactions. We compare the relative contributions from two types of repulsive barriers. We find that tube-mediated structured solvent around the SWCNTs does not sufficiently describe our measured kinetic data. A DLVO type, electrical double layer repulsion is used to rationalize our observations. The data presented in this paper require a more detailed theoretical understanding of the physico-chemical environment near nanoparticle surfaces such as aggregating SWCNTs.

  15. t-SURFF: Fully Differential Two-Electron Photo-Emission Spectra

    CERN Document Server

    Scrinzi, Armin

    2012-01-01

    The time dependent surface flux (t-SURFF) method is extended to single and double ionization of two electron systems. Fully differential double emission spectra by strong pulses at extreme UV and infrared wave length are calculated using simulation volumes that only accommodate the effective range of the atomic binding potential and the quiver radius of free electrons in the external field. For a model system we find pronounced dependence of shake-up and non-sequential double ionization on phase and duration of the laser pulse. Extension to fully three-dimensional calculations is discussed.

  16. Theory of Square-Wave Voltammetry of Two-Electron Reduction with the Adsorption of Intermediate

    Directory of Open Access Journals (Sweden)

    Milivoj Lovric

    2012-01-01

    Full Text Available Thermodynamically unstable intermediate of fast and reversible two-electron electrode reaction can be stabilized by the adsorption to the electrode surface. In square-wave voltammetry of this reaction mechanism, the split response may appear if the electrode surface is not completely covered by the adsorbed intermediate. The dependence of the difference between the net peak potentials of the prepeak and postpeak on the square-wave frequency is analyzed theoretically. This relationship can be used for the estimation of adsorption constant.

  17. Dynamic Localization Condition of Two Electrons in a Strong dc-ac Biased Quantum Dot Molecule

    Institute of Scientific and Technical Information of China (English)

    WANG Li-Min; DUAN Su-Qing; ZHAO Xian-Geng; LIU Cheng-Shi

    2004-01-01

    @@ We present a perturbation investigation of dynamic localization condition of two electrons in a strong dc-ac biased quantum dot molecule. By reducing the system to an Hubbard-type effective two-site model and by applying Floquet theory, we find that the dynamical localization phenomenon occurs under certain values of the large strength of the dc and ac field. This demonstrates the possibility of using appropriate dc-ac fields to manipulate dynamical localized states in mesoscopic devices, which is an essential component of practical schemes for quantum information processing. Our conclusion is instructive to the field of quantum function devices.

  18. Two-electron Oxidation of a Twisted Non Anti-aromatic 40π Expanded Isophlorin

    Indian Academy of Sciences (India)

    PRACHI GUPTA; SANTOSH P PANCHAL; VENKATARAMANARAO G ANAND

    2016-11-01

    Expanded isophlorins are typical examples for stable anti-aromatic systems. Paratropic ring current effects are observed in their NMR spectra mainly due to their planar conformation. Herein we report the synthesis of the first twisted 40π expanded isophlorin and also its two-electron oxidation to a 38π dication. It sustains the twisted conformation for the 4nπ and (4n+2)π electrons. Due to the non-planar conformation, they do not display ring current effects in their respective 1H NMR spectrum. NICS calculations reveal the non-(anti)aromatic features for the neutral 40π and the 38π dication species.

  19. Relaxation and Dephasing in a Two-Electron 13C Nanotube Double Quantum Dot

    DEFF Research Database (Denmark)

    Churchill, H O H; Kuemmeth, Ferdinand; Harlow, J W

    2009-01-01

    We use charge sensing of Pauli blockade (including spin and isospin) in a two-electron 13C nanotube double quantum dot to measure relaxation and dephasing times. The relaxation time T1 first decreases with a parallel magnetic field and then goes through a minimum in a field of 1.4 T. We attribute...... both results to the spin-orbit-modified electronic spectrum of carbon nanotubes, which at high field enhances relaxation due to bending-mode phonons. The inhomogeneous dephasing time T2* is consistent with previous data on hyperfine coupling strength in 13C nanotubes....

  20. Comparative characterization of two-electron wavefunctions using information-theory measures

    Energy Technology Data Exchange (ETDEWEB)

    Howard, I.A., E-mail: ihoward@vub.ac.b [Department of Chemistry (ALGC), Free University of Brussels (VUB), B-1050, Brussels, Belgium/Member of the QCMM-Alliance Ghent-Brussels (Belgium); Borgoo, A.; Geerlings, P. [Department of Chemistry (ALGC), Free University of Brussels (VUB), B-1050, Brussels, Belgium/Member of the QCMM-Alliance Ghent-Brussels (Belgium); Sen, K.D. [School of Chemistry, University of Hyderabad, Hyderabad 500046 (India)

    2009-08-31

    Information-theory measures, in particular the Shannon entropy, Fisher information and statistical complexity, are used to discuss the variations among several commonly encountered model two-electron correlated wavefunctions. The Hookean, Moshinsky, and three-parameter Chandrasekhar wavefunctions are considered in real and momentum space, with further comparisons to the Hookean-Hartree-Fock (HF) wavefunction of Ragot, the numerical HF limit, and the hydrogenic (pure Coulomb) limit. The purpose of the study is to quantitatively analyze the effect of different models for inclusion of electron-electron correlation on information-theoretical measures, including statistical complexity, which characterize the electron distribution in position and momentum space.

  1. Propagation and oblique collision of electron-acoustic solitons in two-electron-populated quantum plasmas

    Indian Academy of Sciences (India)

    M Akbari-Moghanjoughi; N Ahmadzadeh-Khosroshahi

    2011-08-01

    Oblique interaction of small- but finite-amplitude KdV-type electron-acoustic solitary excitations is examined in an unmagnetized two-electron-populated degenerate quantum electron–ion plasma in the framework of quantum hydrodynamics model using the extended Poincaré–Lighthill–Kuo (PLK) perturbation method. Critical plasma parameter is found to distinguish the types of solitons and their interaction phase-shifts. It is shown that, depending on the critical quantum diffraction parameter cr, both compressive and rarefactive solitary excitations may exist in this plasma and their collision phase-shifts can be either positive or negative for the whole range of collision angles 0 < θ < .

  2. Nonrelativistic structure calculations of two-electron ions in a strongly coupled plasma environment

    Energy Technology Data Exchange (ETDEWEB)

    Bhattacharyya, S.; Saha, J. K.; Mukherjee, T. K.

    2015-04-01

    In this work, the controversy between the interpretations of recent measurements on dense aluminum plasma created with the Linac coherent light source (LCLS) x-ray free electron laser (FEL) and the Orion laser has been addressed. In both kinds of experiments, heliumlike and hydrogenlike spectral lines are used for plasma diagnostics. However, there exist no precise theoretical calculations for He-like ions within a dense plasma environment. The strong need for an accurate theoretical estimate for spectral properties of He-like ions in a strongly coupled plasma environment leads us to perform ab initio calculations in the framework of the Rayleigh-Ritz variation principle in Hylleraas coordinates where an ion-sphere potential is used. An approach to resolve the long-drawn problem of numerical instability for evaluating two-electron integrals with an extended basis inside a finite domain is presented here. The present values of electron densities corresponding to the disappearance of different spectral lines obtained within the framework of an ion-sphere potential show excellent agreement with Orion laser experiments in Al plasma and with recent theories. Moreover, this method is extended to predict the critical plasma densities at which the spectral lines of H-like and He-like carbon and argon ions disappear. Incidental degeneracy and level-crossing phenomena are being reported for two-electron ions embedded in strongly coupled plasma. Thermodynamic pressure experienced by the ions in their respective ground states inside the ion spheres is also reported.

  3. Simulation of molecular Auger spectra using a two-electron Dyson propagator

    Energy Technology Data Exchange (ETDEWEB)

    Hori, Y.; Nishida, M.; Lim, F.H.; Ida, T., E-mail: ida@se.kanazawa-u.ac.jp; Mizuno, M.

    2016-02-15

    Highlights: • Auger electron spectra (AES) simulation using a new two-electron Dyson propagator. • Double ionization potentials can be accurately and efficiently computed. • The proposal method is useful for belonging peaks in AES of molecule. - Abstract: In order to simulate Auger electron spectra (AES), we propose the use of the two-electron Dyson propagator with the shifted denominator approximation (SD2). The double ionization potentials (DIPs) of molecules calculated using the SD2 method have shown good agreement with experimental data. This method can be used to calculate each DIP separately, and reducing the matrix dimensionality into that of only a two-hole configurations. We carried out AES simulations of water (H{sub 2}O), ethylene (C{sub 2}H{sub 4}), and formaldehyde (H{sub 2}CO) molecules and compared with the observed spectra. Furthermore Auger line shapes of glycine and hydrated glycine molecules were simulated, it found out that the peaks of nitrogen K-LL Auger were broadened due to hydration. From these results, we conclude that the SD2 method is very useful for the calculation of DIPs to investigate the properties of a double ionized molecule.

  4. Ion-acoustic solitons in negative ion plasma with two-electron temperature distributions

    Energy Technology Data Exchange (ETDEWEB)

    Mishra, M. K.; Tiwari, R. S.; Chawla, J. K. [Department of Physics, University of Rajasthan, Jaipur-302004 (India)

    2012-06-15

    Ion-acoustic solitons in a warm positive and negative ion species with different masses, concentrations, and charge states with two electron temperature distributions are studied. Using reductive perturbation method, Korteweg de-Vries (KdV) and modified-KdV (m-KdV) equations are derived for the system. The soliton solution of the KdV and m-KdV equations is discussed in detail. It is found that if the ions have finite temperatures, then there exist two types of modes, namely slow and fast ion-acoustic modes. It is also investigated that the parameter determining the nature of soliton (i.e., whether the system will support compressive or rarefactive solitons) is different for slow and fast modes. For the slow mode, the parameter is the relative temperature of the two ion species; whereas for the fast mode, it is the relative concentration of the two ion species. At a critical concentration of negative ions, both compressive and rarefactive solitons coexist. The amplitude and width of the solitons are discussed in detail at critical concentration for m-KdV solitons. The effect of the relative temperature of the two-electron and cold-electron concentration on the characteristics of the solitons are also discussed.

  5. Two-electron electrochemical oxidation of quercetin and kaempferol changes only the flavonoid C-ring

    DEFF Research Database (Denmark)

    Jørgensen, Lars; Cornett, Claus; Justesen, Ulla

    1998-01-01

    Bulk electrolysis of the antioxidant flavonoids quercetin and kaempferol in acetonitrile both yield a single oxidation product in two-electron processes. The oxidation products are more polar than their parent compounds, with an increased molecular weight of 16g/mol, and were identified as 2......-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxy-3 (2H)-benzofuranone and 2-(4-hydroxybenzoyl)-2,4,6-trihydroxy-3(2H)-benzofuranone for quercetin and kaempferol, respectively. Two-electron oxidation of the parent flavonoid is suggested to yield a 3,4-flavandione with unchanged substitution pattern in the A- and B-ring, which...... may rearrange to form the substituted 3(2H)-benzofuranone through the chalcan-trione ring-chain tautomer. The acidity of the 3-OH group is suggested to determine the fate of the flavonoid phenoxyl radical originally formed by one-electron oxidation, as no well-defined oxidation product of luteolin...

  6. Observation of coherent population trapping in a V-type two-electron system

    CERN Document Server

    Singh, Alok K

    2015-01-01

    We observe coherent population trapping (CPT) in a two-electron atom---$^{174}$Yb---using the $\\rm {^1S_0,F=0} \\rightarrow {^3P_1,F'=1}$ transition. CPT is not possible for such a transition according to one-electron theory because the magnetic sublevels form a V-type system, but in a two-electron atom like Yb, the interaction of the electrons transforms the level structure into a $ \\Lambda $-type system, which allows the formation of a dark state and hence the observation of CPT. Since the two levels involved are degenerate, we use a magnetic field to lift the degeneracy. The single fluorescence dip then splits into five dips---the central unshifted one corresponds to coherent population oscillation, while the outer four are due to CPT. The linewidth of the CPT resonance is about 300 kHz and is limited by the natural linewidth of the excited state, which is to be expected because the excited state is involved in the formation of the dark state.

  7. Quantum Interferometry and Correlated Two-Electron Wave-Packet Observation in Helium

    CERN Document Server

    Ott, Christian; Raith, Philipp; Meyer, Kristina; Laux, Martin; Zhang, Yizhu; Hagstotz, Steffen; Ding, Thomas; Heck, Robert; Pfeifer, Thomas

    2012-01-01

    The concerted motion of two or more bound electrons governs atomic and molecular non-equilibrium processes and chemical reactions. It is thus a long-standing scientific dream to measure the dynamics of two bound correlated electrons in the quantum regime. Quantum wave packets were previously observed for single-active electrons on their natural attosecond timescales. However, at least two active electrons and a nucleus are required to address the quantum three-body problem. This situation is realized in the helium atom, but direct time-resolved observation of two-electron wave-packet motion remained an unaccomplished challenge. Here, we measure a 1.2-femtosecond quantum beating among low-lying doubly-excited states in helium to evidence a correlated two-electron wave packet. Our experimental method combines attosecond transient-absorption spectroscopy at unprecedented high spectral resolution (20 meV near 60 eV) with an intensity-tuneable visible laser field to couple the quantum states from the perturbative ...

  8. Quantum entanglement for two electrons in the excited states of helium-like systems

    CERN Document Server

    Lin, Yen-Chang

    2013-01-01

    The quantum entanglement for the two electrons in the excited states of the helium-like atom/ions is investigated using the two-electron wave functions constructed by the B-spline basis. As a measure of the spatial (electron-electron orbital) entanglement, the von Neumann entropy and linear entropy of the reduced density matrix are calculated for the 1s2s 1,3S excited states for systems with some selected Z values from Z=2 to Z=100. Results for the helium atom are compared with other available calculations. We have also investigated the entropies for these excited states when the nucleus charge is reduced from Z=2 to Z=1. At such a critical charge, all the singly-excited states of this system become unbound, and the linear entropies and the von Neumann entropies for the excited states are approaching 1/2 and 1, respectively, the limits for the entropies when one electron is bound to the nucleus, and the other being free.

  9. Dissecting Repulsive Guidance Molecule/Neogenin function and signaling during neural development

    NARCIS (Netherlands)

    van den Heuvel, D.M.A.

    2013-01-01

    During neural development a series of precisely ordered cellular processes acts to establish a functional brain comprising millions of neurons and many more neuronal connections. Neogenin and its repulsive guidance molecule (RGM) ligands contribute to neuronal network formation by inducing axon repu

  10. Motion noise changes directional interaction between transparently moving stimuli from repulsion to attraction.

    Directory of Open Access Journals (Sweden)

    Jennifer L Gaudio

    Full Text Available To interpret visual scenes, visual systems need to segment or integrate multiple moving features into distinct objects or surfaces. Previous studies have found that the perceived direction separation between two transparently moving random-dot stimuli is wider than the actual direction separation. This perceptual "direction repulsion" is useful for segmenting overlapping motion vectors. Here we investigate the effects of motion noise on the directional interaction between overlapping moving stimuli. Human subjects viewed two overlapping random-dot patches moving in different directions and judged the direction separation between the two motion vectors. We found that the perceived direction separation progressively changed from wide to narrow as the level of motion noise in the stimuli was increased, showing a switch from direction repulsion to attraction (i.e. smaller than the veridical direction separation. We also found that direction attraction occurred at a wider range of direction separations than direction repulsion. The normalized effects of both direction repulsion and attraction were the strongest near the direction separation of ∼25° and declined as the direction separation further increased. These results support the idea that motion noise prompts motion integration to overcome stimulus ambiguity. Our findings provide new constraints on neural models of motion transparency and segmentation.

  11. Polymer Brushes that Mimic Repulsive Properties of the Boundary Lubricant Glycoprotein Lubricin

    Science.gov (United States)

    Torres, Jahn; Jay, Gregory; Ni, Qian; Bello, David; Bothun, Geoffrey; Kim, Kyung-Suk

    2011-03-01

    This is a report on the design of tailored functional groups which mimic the repulsive forces at work in the natural-joint boundary lubricant known as lubricin. Lubricin, an amphiphilic polyelectrolyte biomolecule, decreases friction and cellular adhesion by exhibiting surface force fields based on steric hindrance, Debye electrostatic double layer repulsion and hydration repulsive forces. We have identified a physically and chemically stable candidate polymers for anti-fouling coatings that will mimic lubricin's repulsive properties. Synthetic polymer brushes mimicking lubricin have been produced using these polymers grafted onto a glass surfaces. The average adhesive forces for the polymer brushes measured through atomic force microscopy are as low (56.796 +/- 0.796 mN/m), similar to those exhibited by lubricin coated surfaces and on the same order of magnitude as superhydrophobic surfaces. This work was supported by the Coatings/Biofouling Program and the Maritime Sensing Program of the Office of Naval Research as well as the ILIR Program of the Naval Undersea Warfare Center DIVNPT.

  12. Improvement of the repulsive part of the classical interatomic potential for SiC

    CERN Document Server

    Belko, V; Chagarov, E

    2003-01-01

    In order to enable a better description of ballistic and athermal processes occurring in the initial stage of ion-beam-induced defect formation, the repulsive part of the interatomic potentials of Gao and Tersoff is improved. The first modification concerns the two-body part of the potentials. At small interatomic distances it is replaced by the well-tested potential of Ziegler, Biersack and Littmark (ZBL). For repulsive interactions between zero and some 10 electron volt, an exponential spline function is employed to connect the ZBL potential with the two-body part of the Tersoff and the Gao potential. The modified two-body potentials and their first derivatives are continuous and monotonic over the whole range of repulsive interaction. They are in good agreement with data obtained by density-functional-theory calculations. Furthermore, the three-body part of the Tersoff and the Gao potential is modified in order to avoid the strong dependence of repulsive interactions between two atoms on the bond-order par...

  13. Boundary Effects for One-Dimensional Bariev Model with Hard-Core Repulsion

    Institute of Scientific and Technical Information of China (English)

    LIXiao-Jun; YUERui-Hong

    2004-01-01

    For the Bariev model for correlated hopping in one dimension under open boundary conditions, the Bethe ansatz equations are analyzed for both a repulsive and an attractive interaction in several limiting cases, i.e., the ground state, the weak and strong coupling limits. The contributions of the boundary fields to both the magnetic susceptibility and the specific heat are obtained.

  14. Boundary Effects for One-Dimensional Bariev Model with Hard-Core Repulsion

    Institute of Scientific and Technical Information of China (English)

    LI Xiao-Jun; YUE Rui-Hong

    2004-01-01

    For the Bariey model for correlated hopping in one dimension under open boundary conditions, the Bethe ansatz equations are analyzed for both a repulsive and an attractive interaction in several limiting cases, i.e., the ground state, the weak and strong coupling limits. The contributions of the boundary fields to both the magnetic susceptibility and the specific heat are obtained.

  15. Disentangling interatomic repulsion and anharmonicity in the viscosity and fragility of glasses

    Science.gov (United States)

    Krausser, J.; Lagogianni, A. E.; Samwer, K.; Zaccone, A.

    2017-03-01

    Within the shoving model of the glass transition, the relaxation time and the viscosity are related to the local cage rigidity. This approach can be extended down to the atomic level in terms of the interatomic interaction or potential of mean force. We applied this approach to both real metallic glass formers and model Lennard-Jones glasses. The main outcome of this analysis is that in metallic glasses the thermal expansion contribution is mostly independent of composition and is uncorrelated with the interatomic repulsion: As a consequence, the fragility increases upon increasing the interatomic repulsion steepness. In the Lennard-Jones glasses, the scenario is opposite: Thermal expansion and interatomic repulsion contributions are strongly correlated, and the fragility decreases upon increasing the repulsion steepness. This framework allows one to tell apart systems where "soft atoms make strong glasses" from those where, instead, "soft atoms make fragile glasses." Hence, it opens up the way for the rational, atomistic tuning of the fragility and viscosity of widely different glass-forming materials all the way from strong to fragile.

  16. Mixed-mode reversed phase/positively charged repulsion chromatography for intact protein separation.

    Science.gov (United States)

    Ding, Ling; Guo, Zhimou; Hu, Zhuo; Liang, Xinmiao

    2017-05-10

    A mixed-mode reversed phase/positively charged repulsion stationary phase C8PN composed of octyl and amino group has been developed for separation of intact protein. Before the separation of proteins, a set of probe compounds were employed to evaluate the chromatographic properties of C8PN, demonstrating typical reversed phase/positively charged repulsion interaction on this stationary phase as estimated. Then the new C8PN stationary phase was used to separate a standard protein mixture on the reversed phase mode. Compared with a commercial C4 stationary phase, it showed different selectivity for some proteins. In order to better understand the properties of C8PN, the effect of acetonitrile content was investigated based on retention equation. Higher values of the equation parameters on C8PN demonstrated that the protein retentions were more sensitive to the change of acetonitrile content. Besides, the influences of buffer salt additives on the protein retentions were also studied. The retention factors of the proteins got larger with the increase of buffer salt concentration, which confirmed the positively charged repulsion interaction on the column. Finally, the C8PN was further applied to separate oxidized- and reduced- forms of Recombinant Human Growth Hormone. Our study indicated the advantages and application potential of mixed-mode reversed phase/positively charged repulsion stationary phase for intact protein separation. Copyright © 2017 Elsevier B.V. All rights reserved.

  17. The s-wave repulsion and deeply bound pionic atoms: fact and fancy

    Science.gov (United States)

    Friedman, E.; Gal, A.

    2003-06-01

    Fits to a large data set of pionic atoms show that the 'missing' s-wave repulsion is accounted for when a density dependence suggested recently by Weise is included in the isovector term of the s-wave pion optical potential. The importance of using large data sets is demonstrated and the role of deeply bound pionic atom states is discussed.

  18. Shh signaling guides spatial pathfinding of raphespinal tract axons by multidirectional repulsion

    Institute of Scientific and Technical Information of China (English)

    Lijuan Song; Yuehui Liu; YangYu; Xin Duan; Shening Qi; Yaobo Liu

    2012-01-01

    Relatively little is known about the molecular mechanisms underlying spatial pathfinding in the descending serotonergic raphespinal tract (RST) in the developing spinal cord,one of the most important nerve pathways for pain,sensory and motor functions.We provide evidence that ventral floor plate-secreted Sonic hedgehog (Shh) is responsible for the establishment of decreasing gradients in both the anterior-to-posterior (A-P) and the medialto-lateral (M-L) directions in the ventral spinal cord during serotonergic RST axon projection.Downstream components of the Shh pathway,Patched 1 (Ptch1) and Smoothened (Smo),were expressed in the serotonergic caudal raphe nuclei and enriched in the descending serotonergic RST axons.Diffusible Shh repulsion of serotonergic RST axons was shown to be mediated by Shh-Ptch1 interactions and derepression of Smo.Using a co-culture assay,we showed that A-P graded repulsion mediated by Shh signaling pushed the serotonergic axons caudally through the ventral spinal cord and M-L graded repulsion mediated by Shh signaling simultaneously restricted the serotonergic axons to the ventral and ventral-lateral funiculus.Prominent pathfinding errors of serotonergic RST axons were observed in various Shh,Ptch1 and Smo mutants.We conclude that Shh signaling-mediated multidirectional repulsion is required to push descending serotonergic RST axons in the A-P direction,and to restrict these axons to the ventral and ventral-lateral funiculus in the M-L direction.This is the first demonstration that Shh signalingmediated muitidirectional repulsion of serotonergic RST axons maintains spatial axon pathfinding in the developing spinal cord.

  19. Shh signaling guides spatial pathfinding of raphespinal tract axons by multidirectional repulsion.

    Science.gov (United States)

    Song, Lijuan; Liu, Yuehui; Yu, Yang; Duan, Xin; Qi, Shening; Liu, Yaobo

    2012-04-01

    Relatively little is known about the molecular mechanisms underlying spatial pathfinding in the descending serotonergic raphespinal tract (RST) in the developing spinal cord, one of the most important nerve pathways for pain, sensory and motor functions. We provide evidence that ventral floor plate-secreted Sonic hedgehog (Shh) is responsible for the establishment of decreasing gradients in both the anterior-to-posterior (A-P) and the medial-to-lateral (M-L) directions in the ventral spinal cord during serotonergic RST axon projection. Downstream components of the Shh pathway, Patched 1 (Ptch1) and Smoothened (Smo), were expressed in the serotonergic caudal raphe nuclei and enriched in the descending serotonergic RST axons. Diffusible Shh repulsion of serotonergic RST axons was shown to be mediated by Shh-Ptch1 interactions and derepression of Smo. Using a co-culture assay, we showed that A-P graded repulsion mediated by Shh signaling pushed the serotonergic axons caudally through the ventral spinal cord and M-L graded repulsion mediated by Shh signaling simultaneously restricted the serotonergic axons to the ventral and ventral-lateral funiculus. Prominent pathfinding errors of serotonergic RST axons were observed in various Shh, Ptch1 and Smo mutants. We conclude that Shh signaling-mediated multidirectional repulsion is required to push descending serotonergic RST axons in the A-P direction, and to restrict these axons to the ventral and ventral-lateral funiculus in the M-L direction. This is the first demonstration that Shh signaling-mediated multidirectional repulsion of serotonergic RST axons maintains spatial axon pathfinding in the developing spinal cord.

  20. Ground State of a Two-Electron Quantum Dot with a Gaussian Confining Potential

    Institute of Scientific and Technical Information of China (English)

    XIE Wen-Fang

    2006-01-01

    We investigate the ground-state properties of a two-dimensional two-electron quantum dot with a Gaussian confining potential under the influence of perpendicular homogeneous magnetic field. Calculations are carried out by using the method of numerical diagonalization of Hamiltonian matrix within the effective-mass approximation. A ground-state behaviour (singlet→triplet state transitions) as a function of the strength of a magnetic field has been found. It is found that the dot radius R of the Gaussian potential is important for the ground-state transition and the feature of ground-state for the Gaussian potential quantum dot (QD), and the parabolic potential QDs are similar when R is larger. The larger the quantum dot radius, the smaller the magnetic field for the singlet-triplet transition of the ground-state of two interacting electrons in the Gaussian quantum dot.

  1. Ab-initio calculations on two-electron ions in strongly coupled plasma environment

    CERN Document Server

    Bhattacharyya, S; Mukherjee, T K

    2015-01-01

    In this work, the controversy between the interpretations of recent measurements on dense aluminum plasma created with Linac coherent light sources (LCLS) X-ray free electron laser (FEL) and Orion laser has been addressed. In both kind of experiments, helium-like and hydrogen-like spectral lines are used for plasma diagnostics . However, there exist no precise theoretical calculations for He-like ions within dense plasma environment. The strong need for an accurate theoretical estimates for spectral properties of He-like ions in strongly coupled plasma environment leads us to perform ab initio calculations in the framework of Rayleigh-Ritz variation principle in Hylleraas coordinates where ion-sphere potential is used. An approach to resolve the long-drawn problem of numerical instability for evaluating two-electron integrals with extended basis inside a finite domain is presented here. The present values of electron densities corresponding to disappearance of different spectral lines obtained within the fram...

  2. Exact equations of motion for natural orbitals of strongly driven two-electron systems

    CERN Document Server

    Rapp, J; Bauer, D

    2014-01-01

    Natural orbital theory is a computationally useful approach to the few and many-body quantum problem. While natural orbitals are known and applied since many years in electronic structure applications, their potential for time-dependent problems is being investigated only since recently. Correlated two-particle systems are of particular importance because the structure of the two-body reduced density matrix expanded in natural orbitals is known exactly in this case. However, in the time-dependent case the natural orbitals carry time-dependent phases that allow for certain time-dependent gauge transformations of the first kind. Different phase conventions will, in general, lead to different equations of motion for the natural orbitals. A particular phase choice allows us to derive the exact equations of motion for the natural orbitals of any (laser-) driven two-electron system explicitly, i.e., without any dependence on quantities that, in practice, require further approximations. For illustration, we solve th...

  3. A novel method for investigating the repulsive and attractive parts of cubic equations of state and the combining rules used with the vdW-1f theory

    DEFF Research Database (Denmark)

    Kontogeorgis, Georgios; Philippos, Coutsikos; Vassilis, Harismiadis

    1998-01-01

    A novel method for investigating the performance of the repulsive and attractive terms of a cubic equation of state (EoS) along with different combining rules for the cross covolume (b(12)) and cross-energy (a(12)) parameters used with the van der Waals one-fluid theory is presented. The method...... reasonably expect that the residual part will be close to one and, consequently, the combinatorial-free volume part will be close to the experimental value. For these solutions the main effect of nonideality comes from size/shape differences rather than energetic ones. Thus, it is reasonable to assume...

  4. Interaction of hydrocarbon monolayer surfaces across n-alkanes: A steric repulsion

    Science.gov (United States)

    Herder, Christina E.; Ninham, Barry W.; Christenson, Hugo K.

    1989-05-01

    We present results of force measurements between hydrocarbon monolayer surfaces across n-alkanes (hexane, decane, and tetradecane). The interaction is qualitatively different from that of any previously studied system and, in particular, bears no resemblance to an oscillatory solvation force. Instead, the force is repulsive from about 2.5 nm, with the exception of a shallow minimum just outside a force maximum at 0.8-0.9 nm. At smaller separations the force becomes attractive and there is a weak adhesion at contact. We suggest that the force law is due to a steric effect—a repulsive interaction originating in restrictions on chain conformations of the alkanes at small surface separations. This interaction is accessible via simple mean-field theories. The similarity of the liquid-liquid and liquid-surface interactions allows this to dominate over solvation effects. The results are of significance for interaggregate interactions in lamellar liquid crystals, microemulsions, and surfactant-stabilized dispersions.

  5. Gravitational waves during inflation from a 5D large-scale repulsive gravity model

    CERN Document Server

    Reyes, Luz Marina; Aguilar, José Edgar Madriz; Bellini, Mauricio

    2012-01-01

    We investigate, in the transverse traceless (TT) gauge, the generation of the relic background of gravitational waves, generated during an early inflationary stage, on the framework of a large-scale repulsive gravity model. We calculate the spectrum of the tensor metric fluctuations of an effective 4D Schwarzschild-de-Sitter metric, which is obtained after implementing a planar coordinate transformation on a 5D Ricci-flat metric solution, in the context of a non-compact Kaluza-Klein theory of gravity. We found that the spectrum is nearly scale invariant under certain conditions. One interesting aspect of this model is that is possible to derive dynamical field equations for the tensor metric fluctuations, valid not just at cosmological scales, but also at astrophysical scales, from the same theoretical model. The astrophysical and cosmological scales are determined by the gravity- antigravity radius, which is a natural length scale of the model, that indicates when gravity becomes repulsive in nature.

  6. Acute behavioral responses to pheromones in C. elegans (adult behaviors: attraction, repulsion).

    Science.gov (United States)

    Jang, Heeun; Bargmann, Cornelia I

    2013-01-01

    The pheromone drop test is a simple and robust behavioral assay to quantify acute avoidance of pheromones in C. elegans, and the suppression of avoidance by attractive pheromones. In the pheromone drop test, water-soluble C. elegans pheromones are individually applied to animals that are freely moving on a large plate. Upon encountering a repellent, each C. elegans animal may or may not try to escape by making a long reversal. The fraction of animals that make a long reversal response indicates the repulsiveness of a given pheromone to a specific genotype/strain of C. elegans. Performing the drop test in the presence of bacterial food enhances the avoidance response to pheromones. Attraction to pheromones can be assayed by the suppression of reversals to repulsive pheromones or by the suppression of the basal reversal rate to buffer.

  7. Synchronization and beam forming in an array of repulsively coupled oscillators.

    Science.gov (United States)

    Rulkov, N F; Tsimring, L; Larsen, M L; Gabbay, M

    2006-11-01

    We study the dynamics of an array of Stuart-Landau oscillators with repulsive coupling. Autonomous network with global repulsive coupling settles on one from a continuum of synchronized regimes characterized by zero mean field. Driving this array by an external oscillatory signal produces a nonzero mean field that follows the driving signal even when the oscillators are not locked to the external signal. At sufficiently large amplitude the external signal synchronizes the oscillators and locks the phases of the array oscillations. Application of this system as a beam-forming element of a phase array antenna is considered. The phase dynamics of the oscillator array synchronization is used to reshape the phases of signals received from the phase array antenna and improve its beam pattern characteristics.

  8. Classical and Quantum Analysis of Repulsive Singularities in Four Dimensional Extended Supergravity

    CERN Document Server

    Gaida, I; Stewart, J M

    1999-01-01

    Non--minimal repulsive singularities (``repulsons'') in extended supergravity theories are investigated. The short distance antigravity properties of the repulsons are tested at the classical and the quantum level by a scalar test--particle. Using a partial wave expansion it is shown that the particle gets totally reflected at the origin. A high frequency incoming particle undergoes a phase shift of $\\frac{\\pi}{2}$. However, the phase shift for a low--frequency particle depends upon the physical data of the repulson. The curvature singularity at a finite distance $r_h$ turns out to be transparent for the scalar test--particle and the coordinate singularity at the origin serves as a repulsive barrier at which particles bounce off.

  9. Analysis on Patterns of Globally Coupled Phase Oscillators with Attractive and Repulsive Interactions

    Science.gov (United States)

    Wang, Peng-Fei; Ruan, Xiao-Dong; Xu, Zhong-Bin; Fu, Xin

    2015-11-01

    The Hong-Strogatz (HS) model of globally coupled phase oscillators with attractive and repulsive interactions reflects the fact that each individual (oscillator) has its own attitude (attractive or repulsive) to the same environment (mean field). Previous studies on HS model focused mainly on the stable states on Ott-Antonsen (OA) manifold. In this paper, the eigenvalues of the Jacobi matrix of each fixed point in HS model are explicitly derived, with the aim to understand the local dynamics around each fixed point. Phase transitions are described according to relative population and coupling strength. Besides, the dynamics off OA manifold is studied. Supported by the National Basic Research Program of China under Grant No. 2015CB057301, the Applied Research Project of Public Welfare Technology of Zhejiang Province under Grant No. 201SC31109 and China Postdoctoral Science Foundation under Grant No. 2014M560483

  10. Metastability and coherence of repulsive polarons in a strongly interacting Fermi mixture

    DEFF Research Database (Denmark)

    Kohstall, Cristoph; Zaccanti, Mattheo; Jag, Matthias;

    2012-01-01

    Ultracold Fermi gases with tunable interactions provide a test bed for exploring the many-body physics of strongly interacting quantum systems1, 2, 3, 4. Over the past decade, experiments have investigated many intriguing phenomena, and precise measurements of ground-state properties have provided...... benchmarks for the development of theoretical descriptions. Metastable states in Fermi gases with strong repulsive interactions5, 6, 7, 8, 9, 10, 11 represent an exciting area of development. The realization of such systems is challenging, because a strong repulsive interaction in an atomic quantum gas...... implies the existence of a weakly bound molecular state, which makes the system intrinsically unstable against decay. Here we use radio-frequency spectroscopy to measure the complete excitation spectrum of fermionic 40K impurities resonantly interacting with a Fermi sea of 6Li atoms. In particular, we...

  11. Controlling the growth of multiple ordered heteromolecular phases by utilizing intermolecular repulsion

    Science.gov (United States)

    Henneke, Caroline; Felter, Janina; Schwarz, Daniel; Stefan Tautz, F.; Kumpf, Christian

    2017-06-01

    Metal/organic interfaces and their structural, electronic, spintronic and thermodynamic properties have been investigated intensively, aiming to improve and develop future electronic devices. In this context, heteromolecular phases add new design opportunities simply by combining different molecules. However, controlling the desired phases in such complex systems is a challenging task. Here, we report an effective way of steering the growth of a bimolecular system composed of adsorbate species with opposite intermolecular interactions--repulsive and attractive, respectively. The repulsive species forms a two-dimensional lattice gas, the density of which controls which crystalline phases are stable. Critical gas phase densities determine the constant-area phase diagram that describes our experimental observations, including eutectic regions with three coexisting phases. We anticipate the general validity of this type of phase diagram for binary systems containing two-dimensional gas phases, and also show that the density of the gas phase allows engineering of the interface structure.

  12. Hydration Repulsion between Carbohydrate Surfaces Mediated by Temperature and Specific Ions

    Science.gov (United States)

    Chen, Hsieh; Cox, Jason R.; Ow, Hooisweng; Shi, Rena; Panagiotopoulos, Athanassios Z.

    2016-06-01

    Stabilizing colloids or nanoparticles in solution involves a fine balance between surface charges, steric repulsion of coating molecules, and hydration forces against van der Waals attractions. At high temperature and electrolyte concentrations, the colloidal stability of suspensions usually decreases rapidly. Here, we report a new experimental and simulation discovery that the polysaccharide (dextran) coated nanoparticles show ion-specific colloidal stability at high temperature, where we observed enhanced colloidal stability of nanoparticles in CaCl2 solution but rapid nanoparticle-nanoparticle aggregation in MgCl2 solution. The microscopic mechanism was unveiled in atomistic simulations. The presence of surface bound Ca2+ ions increases the carbohydrate hydration and induces strongly polarized repulsive water structures beyond at least three hydration shells which is farther-reaching than previously assumed. We believe leveraging the binding of strongly hydrated ions to macromolecular surfaces represents a new paradigm in achieving absolute hydration and colloidal stability for a variety of materials, particularly under extreme conditions.

  13. Tan's contact and the phase distribution of repulsive Fermi gases: Insights from QCD noise analyses

    CERN Document Server

    Porter, William J

    2016-01-01

    Path-integral analyses originally pioneered in the study of the complex-phase problem afflicting lattice calculations of finite-density quantum chromodynamics are generalized to non-relativistic Fermi gases with repulsive interactions. Using arguments similar to those previously applied to relativistic theories, we show that the analogous problem in nonrelativistic systems manifests itself naturally in Tan's contact as a nontrivial cancellation between terms with varied dependence on extensive thermodynamic quantities. We analyze that case under the assumption of gaussian phase distribution, which is supported by our Monte Carlo calculations and perturbative considerations. We further generalize these results to observables other than the contact, as well as to polarized systems and systems with fixed particle number. Our results are quite general in that they apply to repulsive multi-component fermions, are independent of dimensionality or trapping potential, and hold in the ground state as well as at finite...

  14. Equine maxilar molar exodontia by repulsion: description of two different surgical techniques

    OpenAIRE

    Montero, Javier; Estrada, Juan; Estrada, Ricardo; Vargas, Jose; Somarriba, Miguel; Harrington, Stephanie; Segura, Carlos; Estrada, Manuel

    2013-01-01

    Two modifications of the technique for molar exodontia by repulsion are described. Each clinical case had the first maxilar molar on the left side (tooth number 209) extracted using one of the two modifications. Each surgical procedure was performed by a different veterinary surgeon. Both procedures, although similar, differed in equipment used, surgical approach and postoperative care. The surgical procedure in both patients was performed with the horse in the standing position under the eff...

  15. Repulsively interacting fermions in a two-dimensional deformed trap with spin-orbit coupling

    DEFF Research Database (Denmark)

    Marchukov, O. V.; Fedorov, D. V.; Jensen, A. S.

    2015-01-01

    We investigate a two-dimensional system of fermions with two internal (spin) degrees of freedom. It is confined by a deformed harmonic trap and subject to a Zeeman field, Rashba or Dresselhaus one-body spin-orbit couplings and two-body short range repulsion. We obtain self-consistent mean-field $...... that cold atoms may be used to study quantum chaos both in the presence and absence of interactions....

  16. Equine maxilar molar exodontia by repulsion: description of two different surgical techniques

    OpenAIRE

    Montero, Javier; Estrada, Juan; Estrada, Ricardo; Vargas, Jose; Somarriba, Miguel; Harrington, Stephanie; Segura, Carlos; Estrada, Manuel

    2013-01-01

    Two modifications of the technique for molar exodontia by repulsion are described. Each clinical case had the first maxilar molar on the left side (tooth number 209) extracted using one of the two modifications. Each surgical procedure was performed by a different veterinary surgeon. Both procedures, although similar, differed in equipment used, surgical approach and postoperative care. The surgical procedure in both patients was performed with the horse in the standing position under the eff...

  17. Stabilization of thin liquid films by repulsive van der waals force

    KAUST Repository

    Li, Erqiang

    2014-05-13

    Using high-speed video recording of bubble rise experiments, we study the stability of thin liquid films trapped between a rising bubble and a surfactant-free liquid-liquid meniscus interface. Using different combinations of nonpolar oils and water that are all immiscible, we investigate the extent to which film stability can be predicted by attractive and repulsive van der Waals (vdW) interactions that are indicated by the relative magnitude of the refractive indices of the liquid combinations, for example, water (refractive index, n = 1.33), perfluorohexane (n = 1.23), and tetradecane (n = 1.43). We show that, when the film-forming phase was oil (perfluorohexane or tetradecane), the stability of the film could always be predicted from the sign of the vdW interaction, with a repulsive vdW force resulting in a stable film and an attractive vdW force resulting in film rupture. However, if aqueous electrolyte is the film-forming bulk phase between the rising air bubble and the upper oil phase, the film always ruptured, even when a repulsive vdW interaction was predicted. We interpret these results as supporting the hypothesis that a short-ranged hydrophobic attraction determines the stability of the thin water film formed between an air phase and a nonpolar oil phase. © 2014 American Chemical Society.

  18. Stabilization of thin liquid films by repulsive van der Waals force.

    Science.gov (United States)

    Li, Er Qiang; Vakarelski, Ivan U; Chan, Derek Y C; Thoroddsen, Sigurdur T

    2014-05-13

    Using high-speed video recording of bubble rise experiments, we study the stability of thin liquid films trapped between a rising bubble and a surfactant-free liquid-liquid meniscus interface. Using different combinations of nonpolar oils and water that are all immiscible, we investigate the extent to which film stability can be predicted by attractive and repulsive van der Waals (vdW) interactions that are indicated by the relative magnitude of the refractive indices of the liquid combinations, for example, water (refractive index, n = 1.33), perfluorohexane (n = 1.23), and tetradecane (n = 1.43). We show that, when the film-forming phase was oil (perfluorohexane or tetradecane), the stability of the film could always be predicted from the sign of the vdW interaction, with a repulsive vdW force resulting in a stable film and an attractive vdW force resulting in film rupture. However, if aqueous electrolyte is the film-forming bulk phase between the rising air bubble and the upper oil phase, the film always ruptured, even when a repulsive vdW interaction was predicted. We interpret these results as supporting the hypothesis that a short-ranged hydrophobic attraction determines the stability of the thin water film formed between an air phase and a nonpolar oil phase.

  19. From hydration repulsion to dry adhesion between asymmetric hydrophilic and hydrophobic surfaces.

    Science.gov (United States)

    Kanduč, Matej; Netz, Roland R

    2015-10-01

    Using all-atom molecular dynamics (MD) simulations at constant water chemical potential in combination with basic theoretical arguments, we study hydration-induced interactions between two overall charge-neutral yet polar planar surfaces with different wetting properties. Whether the water film between the two surfaces becomes unstable below a threshold separation and cavitation gives rise to long-range attraction, depends on the sum of the two individual surface contact angles. Consequently, cavitation-induced attraction also occurs for a mildly hydrophilic surface interacting with a very hydrophobic surface. If both surfaces are very hydrophilic, hydration repulsion dominates at small separations and direct attractive force contribution can-if strong enough-give rise to wet adhesion in this case. In between the regimes of cavitation-induced attraction and hydration repulsion we find a narrow range of contact angle combinations where the surfaces adhere at contact in the absence of cavitation. This dry adhesion regime is driven by direct surface-surface interactions. We derive simple laws for the cavitation transition as well as for the transition between hydration repulsion and dry adhesion, which favorably compare with simulation results in a generic adhesion state diagram as a function of the two surface contact angles.

  20. Large attractive depletion interactions in soft repulsive-sphere binary mixtures.

    Science.gov (United States)

    Cinacchi, Giorgio; Martínez-Ratón, Yuri; Mederos, Luis; Navascués, Guillermo; Tani, Alessandro; Velasco, Enrique

    2007-12-07

    We consider binary mixtures of soft repulsive spherical particles and calculate the depletion interaction between two big spheres mediated by the fluid of small spheres, using different theoretical and simulation methods. The validity of the theoretical approach, a virial expansion in terms of the density of the small spheres, is checked against simulation results. Attention is given to the approach toward the hard-sphere limit and to the effect of density and temperature on the strength of the depletion potential. Our results indicate, surprisingly, that even a modest degree of softness in the pair potential governing the direct interactions between the particles may lead to a significantly more attractive total effective potential for the big spheres than in the hard-sphere case. This might lead to significant differences in phase behavior, structure, and dynamics of a binary mixture of soft repulsive spheres. In particular, a perturbative scheme is applied to predict the phase diagram of an effective system of big spheres interacting via depletion forces for a size ratio of small and big spheres of 0.2; this diagram includes the usual fluid-solid transition but, in the soft-sphere case, the metastable fluid-fluid transition, which is probably absent in hard-sphere mixtures, is close to being stable with respect to direct fluid-solid coexistence. From these results, the interesting possibility arises that, for sufficiently soft repulsive particles, this phase transition could become stable. Possible implications for the phase behavior of real colloidal dispersions are discussed.

  1. Vilse, a conserved Rac/Cdc42 GAP mediating Robo repulsion in tracheal cells and axons.

    Science.gov (United States)

    Lundström, Annika; Gallio, Marco; Englund, Camilla; Steneberg, Pär; Hemphälä, Johanna; Aspenström, Pontus; Keleman, Krystyna; Falileeva, Ludmilla; Dickson, Barry J; Samakovlis, Christos

    2004-09-01

    Slit proteins steer the migration of many cell types through their binding to Robo receptors, but how Robo controls cell motility is not clear. We describe the functional analysis of vilse, a Drosophila gene required for Robo repulsion in epithelial cells and axons. Vilse defines a conserved family of RhoGAPs (Rho GTPase-activating proteins), with representatives in flies and vertebrates. The phenotypes of vilse mutants resemble the tracheal and axonal phenotypes of Slit and Robo mutants at the CNS midline. Dosage-sensitive genetic interactions between vilse, slit, and robo mutants suggest that vilse is a component of robo signaling. Moreover, overexpression of Vilse in the trachea of robo mutants ameliorates the phenotypes of robo, indicating that Vilse acts downstream of Robo to mediate midline repulsion. Vilse and its human homolog bind directly to the intracellular domains of the corresponding Robo receptors and promote the hydrolysis of RacGTP and, less efficiently, of Cdc42GTP. These results together with genetic interaction experiments with robo, vilse, and rac mutants suggest a mechanism whereby Robo repulsion is mediated by the localized inactivation of Rac through Vilse.

  2. Study of Electromagnetic Repulsion Switch to High Speed Reclosing and Recover Time Characteristics of Superconductor

    Science.gov (United States)

    Koyama, Tomonori; Kaiho, Katsuyuki; Yamaguchi, Iwao; Yanabu, Satoru

    Using a high-temperature superconductor, we constructed and tested a model superconducting fault current limiter (SFCL). The superconductor and vacuum interrupter as the commutation switch were connected in parallel using a bypass coil. When the fault current flows in this equipment, the superconductor is quenched and the current is then transferred to the parallel coil due to the voltage drop in the superconductor. This large current in the parallel coil actuates the magnetic repulsion mechanism of the vacuum interrupter and the current in the superconductor is broken. Using this equipment, the current flow time in the superconductor can be easily minimized. On the other hand, the fault current is also easily limited by large reactance of the parallel coil. This system has many merits. So, we introduced to electromagnetic repulsion switch. There is duty of high speed re-closing after interrupting fault current in the electrical power system. So the SFCL should be recovered to superconducting state before high speed re-closing. But, superconductor generated heat at the time of quench. It takes time to recover superconducting state. Therefore it is a matter of recovery time. In this paper, we studied recovery time of superconductor. Also, we proposed electromagnetic repulsion switch with reclosing system.

  3. Synchronous bursts on scale-free neuronal networks with attractive and repulsive coupling.

    Directory of Open Access Journals (Sweden)

    Qingyun Wang

    Full Text Available This paper investigates the dependence of synchronization transitions of bursting oscillations on the information transmission delay over scale-free neuronal networks with attractive and repulsive coupling. It is shown that for both types of coupling, the delay always plays a subtle role in either promoting or impairing synchronization. In particular, depending on the inherent oscillation period of individual neurons, regions of irregular and regular propagating excitatory fronts appear intermittently as the delay increases. These delay-induced synchronization transitions are manifested as well-expressed minima in the measure for spatiotemporal synchrony. For attractive coupling, the minima appear at every integer multiple of the average oscillation period, while for the repulsive coupling, they appear at every odd multiple of the half of the average oscillation period. The obtained results are robust to the variations of the dynamics of individual neurons, the system size, and the neuronal firing type. Hence, they can be used to characterize attractively or repulsively coupled scale-free neuronal networks with delays.

  4. Impurity in a Bose-Einstein condensate: Study of the attractive and repulsive branch using quantum Monte Carlo methods

    Science.gov (United States)

    Ardila, L. A. Peña; Giorgini, S.

    2015-09-01

    We investigate the properties of an impurity immersed in a dilute Bose gas at zero temperature using quantum Monte Carlo methods. The interactions between bosons are modeled by a hard-sphere potential with scattering length a , whereas the interactions between the impurity and the bosons are modeled by a short-range, square-well potential where both the sign and the strength of the scattering length b can be varied by adjusting the well depth. We characterize the attractive and the repulsive polaron branch by calculating the binding energy and the effective mass of the impurity. Furthermore, we investigate the structural properties of the bath, such as the impurity-boson contact parameter and the change of the density profile around the impurity. At the unitary limit of the impurity-boson interaction, we find that the effective mass of the impurity remains smaller than twice its bare mass, while the binding energy scales with ℏ2n2 /3/m , where n is the density of the bath and m is the common mass of the impurity and the bosons in the bath. The implications for the phase diagram of binary Bose-Bose mixtures at low concentrations are also discussed.

  5. Bound states in the three-dimensional electron gas with repulsive or attractive test charges: many-body effects

    Science.gov (United States)

    Gold, A.; Ghazali, A.

    1996-09-01

    In the low-density regime bound states between negative (repulsive) test charges are obtained when many-body effects (exchange and correlation) are incorporated in the screening function of the three-dimensional electron gas via the local-field correction. The Schrödinger equation is solved in the momentum space by diagonalizing the corresponding matrix. We also perform variational calculations and find good agreement between the two methods. For high electron density 0953-8984/8/40/006/img5 (0953-8984/8/40/006/img6 is the density parameter) no bound states are found. Below a critical density 0953-8984/8/40/006/img7 the number and the energy of bound states increase with decreasing electron density. For large 0953-8984/8/40/006/img6 the binding energy for the ground state saturates near 0953-8984/8/40/006/img9. We discuss the wave functions of the ground state and of the lowest excited states. We also present results for the effects of exchange and correlation for a positive (attractive) test charge and we discuss results for the ground state and excited states.

  6. Spin-orbit coupled two-electron Fermi gases of ytterbium atoms

    CERN Document Server

    Song, Bo; Zhang, Shanchao; Zou, Yueyang; Haciyev, Elnur; Huang, Wei; Liu, Xiong-Jun; Jo, Gyu-Boong

    2016-01-01

    We demonstrate the spin-orbit coupling (SOC) in a two-electron Fermi gas of $^{173}$Yb atoms by coupling two hyperfine ground states via the two-photon Raman transition. Due to the SU($N$) symmetry of the $^1$S$_0$ ground-state manifold which is insensitive to external magnetic field, an optical AC Stark effect is applied to split the ground spin states and separate an effective spin-1/2 subspace out from other hyperfine levels for the realization of SOC. With a momentum-dependent spin-orbit gap being suddenly opened by switching on the Raman transition, the dephasing of spin dynamics is observed, as a consequence of the momentum-dependent Rabi oscillations. Moreover, the momentum asymmetry of the spin-orbit coupled Fermi gas is also examined after projection onto the bare spin state and the corresponding momentum distribution is measured for different two-photon detuning. The realization of SOC for Yb fermions may open a new avenue to the study of novel spin-orbit physics with alkaline-earth-like atoms.

  7. Two-electron and one-photon transitions in highly charged nickel-like ions

    Institute of Scientific and Technical Information of China (English)

    Xie Lu-You; Dong Chen-Zhong; Jiang Jun; Wan Jian-Jie; Yan Jun

    2008-01-01

    This paper calculates the transition wavelengths and probabilities of the two-electron and one-photon(TEOP) transition from the(38-11/24dj)J:1,2 to(3p-13/24s1/2)J=1 and the(3p-11/2481/2)J=1 to(3d-1j4dj1)J=1,2 for highly charged Ni-like ions with atomic number Z in the range 47≤Z≤92.In the calculations,the multi-configuration Dirac-Fock method and corresponding program packages GRASP92 and REOS99 were used,and the relativistic effects,correlation effects and relaxation effects were considered systematically.It is found that the TEOP transitions are very sensitive to the correlation of electrons,and the probabilities will be enhanced sharply in some special Z regions along the isoelectronic sequence.The present TEOP transition wavelengths are compared with the available data from some previous publications,good agreement is obtained.

  8. Spin-orbit-coupled two-electron Fermi gases of ytterbium atoms

    Science.gov (United States)

    Song, Bo; He, Chengdong; Zhang, Shanchao; Hajiyev, Elnur; Huang, Wei; Liu, Xiong-Jun; Jo, Gyu-Boong

    2016-12-01

    We demonstrate all-optical implementation of spin-orbit coupling (SOC) in a two-electron Fermi gas of 173Yb atoms by coupling two hyperfine ground states with a narrow optical transition. Due to the SU (N ) symmetry of the S10 ground-state manifold which is insensitive to external magnetic fields, an optical ac Stark effect is applied to split the ground spin states, which exhibits a high stability compared with experiments on alkali-metal and lanthanide atoms, and separate out an effective spin-1/2 subspace from other hyperfine levels for the realization of SOC. The dephasing spin dynamics when a momentum-dependent spin-orbit gap is suddenly opened and the asymmetric momentum distribution of the spin-orbit-coupled Fermi gas are observed as a hallmark of SOC. The realization of all-optical SOC for ytterbium fermions should offer a route to a long-lived spin-orbit-coupled Fermi gas and greatly expand our capability of studying spin-orbit physics with alkaline-earth-metal-like atoms.

  9. Bovine lactoperoxidase - a versatile one- and two-electron catalyst of high structural and thermal stability.

    Science.gov (United States)

    Banerjee, Srijib; Furtmüller, Paul G; Obinger, Christian

    2011-02-01

    Lactoperoxidase (LPO), a member of the peroxidase-cyclooxygenase superfamily, is found in multiple human exocrine secretions and acts as a first line of defense against invading microorganisms by production of antimicrobial oxidants. Because of its ability to efficiently catalyze one- and two-electron oxidation reactions of inorganic and organic compounds, the heme peroxidase is widely used in food biotechnology, cosmetic industry, and diagnostic kits. In order to probe its structural integrity, conformational, and thermal stability, we have undertaken a comprehensive investigation by using complementary biophysical techniques including UV-Vis, circular dichroism and fluorescence spectroscopy as well as differential scanning calorimetry (DSC). The oxidoreductase exhibits a high chemical and thermal stability under oxidizing conditions but is significantly destabilized by addition of DTT. Due to its unique ester bonds between the prosthetic group and the protein as well as six intra-chain disulfides, unfolding of the central compact (-helical core occurs concomitantly with denaturation of the heme cavity. The corresponding enthalpic and entropic contributions to the free enthalpy of unfolding are presented. Together with spectroscopic data they will be discussed with respect to the known structure of bovine LPO and homologous myeloperoxidase as well as to its practical application.

  10. Dimensionality of Local Minimizers of the Interaction Energy

    KAUST Repository

    Balagué, D.

    2013-05-22

    In this work we consider local minimizers (in the topology of transport distances) of the interaction energy associated with a repulsive-attractive potential. We show how the dimensionality of the support of local minimizers is related to the repulsive strength of the potential at the origin. © 2013 Springer-Verlag Berlin Heidelberg.

  11. In vivo accuracy of two electronic foramen locators based on different operation systems.

    Science.gov (United States)

    Vasconcelos, Bruno Carvalho de; Araújo, Rebeca Bastos Rocha; Silva, Francisco Cláudio Fernandes Alves e; Luna-Cruz, Suyane Maria; Duarte, Marco Antonio Hungaro; Fernandes, Carlos Augusto de Oliveira

    2014-01-01

    The aim of this study was to compare in vivo the accuracy of two electronic foramen locators (EFLs) based on different operation systems - Root ZX and Propex II. Ten healthy adult patients needing premolar extractions due to orthodontic reasons participated in the study, providing a sample of 17 noncarious, non-restored, vital teeth (n= 24 canals). After coronal access preparation and cervical preflaring and prior to tooth extraction, the root canal length was measured alternating the two EFLs. All measurements were performed with K-files well fitted to the canal diameter at the level that each EFL indicated the apical foramen in their display (APEX or 0.0). The last K-file were fixed in place with cyanoacrylate, the tooth was extracted, and the apical 4 mm of each root were resected to measure the distance between the file tip and the apical foramen. The mean errors based on the absolute values of discrepancies were 0.30 ± 0.29 mm (Root ZX) and 0.32 ± 0.27 mm (Propex II). Analysis by the Wilcoxon test for paired samples showed no statistically significant differences between the electronic canal measurements performed with the EFLs (p=0.587). The apical foramen was accurately located in 75% (Root ZX) and 66.7% (Propex II) of the cases, considering a ±0.5 mm error margin, with no statistically significant difference by the chi-square test. Despite having different measurement mechanisms, both EFLs were capable of locating the apical foramen with high accuracy in vivo. Under the tested clinical conditions, Root ZX and Propex II displayed similar results.

  12. The occurrence and representation of three-centre two-electron bonds in covalent inorganic compounds.

    Science.gov (United States)

    Green, Jennifer C; Green, Malcolm L H; Parkin, Gerard

    2012-12-07

    Although compounds that feature 3-centre 2-electron (3c-2e) bonds are well known, there has been no previous effort to classify the interactions according to the number of electrons that each atom contributes to the bond, in a manner analogous to the classification of 2-centre 2-electron (2c-2e) bonds as either normal covalent or dative covalent. This article provides an extension to the Covalent Bond Classification (CBC) method by categorizing 3c-2e interactions according to whether (i) the two electrons are provided by one or by two atoms and (ii) the central bridging atom provides two, one, or zero electrons. Class I 3c-2e bonds are defined as those in which two atoms each contribute one electron to the 3-centre orbital, while Class II 3c-2e bonds are defined as systems in which the pair of electrons are provided by a single atom. Class I and Class II 3c-2e interactions can be denoted by structure-bonding representations that employ the "half-arrow" notation, which also provides a convenient means to determine the electron count at a metal centre. In contrast to other methods of electron counting, this approach provides a means to predict metal-metal bond orders that are in accord with theory. For example, compounds that feature symmetrically bridging carbonyl ligands do not necessarily have to be described as "ketone derivatives" because carbon monoxide can also serve as an electron pair donor to two metal centres. This bonding description also provides a simple means to rationalize the theoretical predictions of the absence of M-M bonds in molecules such as Fe(2)(CO)(9) and [CpFe(CO)(2)](2), which are widely misrepresented in textbooks as possessing M-M bonds.

  13. The case for synchrotron radiation studies of two-electron ions, atoms, and molecules at the ALS

    Science.gov (United States)

    Lubell, M. S.

    1995-05-01

    The theoretical description of two-electron systems has remained one of the most vexing problems in atomic physics since Bohr first introduced the concept of the quantized atom in 1913. Despite the diversity in approach, a degree of orthodoxy developed over the course of many years for characterizing and clasifying the discrete spectrum of two-electron states and for describing the features of the near-threshold double continuum. The last four years have seen this orthodoxy challenged both theoretically and experimentally. As a result, a strong need exists for additional experimental investigations of two-electron systems. We will first examine the long-held orthodox views and the recent challenges to them. We will then review the details and status of a new program at the Advanced Light Source (ALS) of Lawrence Berkeley Laboratory that has been developed by the NAU8 Collaboration to address this need.

  14. Charge transfer excitations from particle-particle random phase approximation-Opportunities and challenges arising from two-electron deficient systems.

    Science.gov (United States)

    Yang, Yang; Dominguez, Adriel; Zhang, Du; Lutsker, Vitalij; Niehaus, Thomas A; Frauenheim, Thomas; Yang, Weitao

    2017-03-28

    The particle-particle random phase approximation (pp-RPA) is a promising method for studying charge transfer(CT) excitations. Through a detailed analysis on two-electron deficient systems, we show that the pp-RPA is always able to recover the long-distance asymptotic -1/R trend for CT excitations as a result of the concerted effect between orbital energies and the pp-RPA kernel. We also provide quantitative results for systems with relatively short donor-acceptor distances. With conventional hybrid or range-separated functionals, the pp-RPA performs much better than time-dependent density functional theory (TDDFT), although it still gives underestimated results which are not as good as TDDFT with system-dependent tuned functionals. For pp-RPA, there remain three great challenges in dealing with CT excitations. First, the delocalized frontier orbitals in strongly correlated systems often lead to difficulty with self-consistent field convergence as well as an incorrect picture with about half an electron transferred. Second, the commonly used density functionals often underestimate the energy gap between the highest occupied molecular orbital and the lowest unoccupied molecular orbital (LUMO) for the two-electron deficient species, resulting in systems with delocalized orbitals. Third, the performance of pp-RPA greatly depends on the energy difference between the LUMO and a higher virtual orbital. However, the meaning of the orbital energies for higher virtual orbitals is still not clear. We also discuss the performance of an approximate pp-RPA scheme that uses density functional tight binding (pp-DFTB) as reference and demonstrate that the aforementioned challenges can be overcome by adopting suitable range-separated hybrid functionals. The pp-RPA and pp-DFTB are thus promising general approaches for describing charge transfer excitations.

  15. Multicritical phase diagrams of the Blume-Emery-Griffiths model with repulsive biquadratic coupling including metastable phases

    Science.gov (United States)

    Ekiz, Cesur; Keskin, Mustafa

    2002-08-01

    We investigate the thermal variations of the spin-1 Blume-Emergy-Griffiths model with the repulsive biquadratic interaction by using the lowest approximation of the cluster-variation method. Besides the stable branches of the order parameters, we obtain the metastable and unstable parts of these curves and also find phase transitions of the metastable branches of the order parameters. The classification of the stable, metastable, and unstable states is made by comparing the free-energy values of these states. We also study the dynamics of the model by the path probability method in order to make sure that we find and define the metastable and unstable branches of the order parameters completely and correctly. This is done by studying the relaxation of the order parameters and as well as expressing the solution of the dynamic equations by means of the flow diagrams. Finally, we present the metastable phase diagrams in addition to the equilibrium phase diagrams in (kT/J,D/J) and (kT/J,K/J) planes.

  16. pH-programmable self-assembly of plasmonic nanoparticles: hydrophobic interaction versus electrostatic repulsion

    Science.gov (United States)

    Li, Weikun; Kanyo, Istvan; Kuo, Chung-Hao; Thanneeru, Srinivas; He, Jie

    2014-12-01

    We report a general strategy to conceptualize a new design for the pH-programmable self-assembly of plasmonic gold nanoparticles (AuNPs) tethered by random copolymers of poly(styrene-co-acrylic acid) (P(St-co-AA)). It is based on using pH as an external stimulus to reversibly change the surface charge of polymer tethers and to control the delicate balance of interparticle attractive and repulsive interactions. By incorporating -COOH moieties locally within PSt hydrophobic segments, the change in the ionization degree of -COOH moieties can dramatically disrupt the hydrophobic attraction within a close distance. pH acts as a key parameter to control the deprotonation of -COOH moieties and ``programs'' the assembled nanostructures of plasmonic nanoparticles in a stepwise manner. At a higher solution pH where -COOH groups of polymer tethers became highly deprotonated, electrostatic repulsion dominated the self-assembly and favored the formation of end-to-end, anisotropic assemblies, e.g. 1-D single-line chains. At a lower pH, the less deprotonated -COOH groups led to the decrease of electrostatic repulsion and the side-to-side aggregates, e.g. clusters and multi-line chains of AuNPs, became favorable. The pH-programmable self-assembly allowed us to engineer a ``manual'' program for a sequential self-assembly by changing the pH of the solution. We demonstrated that the two-step pH-programmable assembly could generate more sophisticated ``multi-block'' chains using two differently sized AuNPs. Our strategy offers a general means for the programmable design of plasmonic nanoparticles into the specific pre-ordained nanostructures that are potentially useful for the precise control over their plasmon coupling.We report a general strategy to conceptualize a new design for the pH-programmable self-assembly of plasmonic gold nanoparticles (AuNPs) tethered by random copolymers of poly(styrene-co-acrylic acid) (P(St-co-AA)). It is based on using pH as an external stimulus to

  17. Social dynamics in emergency evacuations: Disentangling crowd's attraction and repulsion effects

    Science.gov (United States)

    Haghani, Milad; Sarvi, Majid

    2017-06-01

    The social dynamics of crowds in emergency escape scenarios have been conventionally modelled as the net effect of virtual forces exerted by the crowd on each individual (as self-driven particles), with the magnitude of the influence formulated as decreasing functions of inter-individual distances and the direction of effect assumed to be transitioning from repulsion to attraction by distance. Here, we revisit this conventional assumption using laboratory experimental data. We show based on robust econometric hypothesis-testing methods that individuals' perception of other escapees differs based on whether those individuals are jamming around exit destinations or are on the move towards the destinations. Also, for moving crowds, it differs based on whether the escape destination chosen by the moving flow is visible or invisible to the individual. The presence of crowd jams around a destination, also the movement of crowd flows towards visible destinations are both perceived on average as repulsion (or disutility) effects (with the former showing significantly larger magnitude than the latter). The movement of crowd flows towards an invisible destination, however, is on average perceived as attraction (or utility) effect. Yet, further hypothesis testing showed that neither of those effects in isolation determines adequately whether an individual would merge with or diverge from the crowd. Rather, the social interaction factors act (at significant levels) in conjunction with the physical factors of the environments (including spatial distances to exit destinations and destinations' visibility). In brief, our finding disentangles the conditions under which individuals are more likely to show mass behaviour from the situations where they are more likely to break from the herd. It identifies two factors that moderate the perception of social interactions, ;crowds' jam/movement status; and ;environmental setup;. Our results particularly challenge the taxonomy of

  18. Short-distance repulsion in three-nucleon forces from perturbative quantum chromodynamics

    OpenAIRE

    Aoki, Sinya; Balog, Janos; Weisz, Peter

    2012-01-01

    We investigate the short-distance behavior of three-nucleon forces (3NF) defined through the Nambu–Bethe–Salpeter (NBS) wave functions using the operator product expansion and calculating anomalous dimensions of nine-quark operators in perturbative quantum chromodynamics (QCD). As in the case of NN forces considered previously, we show that 3NF have repulsions at short distance at one-loop, which becomes exact in the short-distance limit thanks to the asymptotic freedom of QCD. Moreover, thes...

  19. Clustering and Synchronization in an Array of Repulsively Coupled Phase Oscillators

    Institute of Scientific and Technical Information of China (English)

    LI Juan; WU Liang; ZHU Shi-Qun

    2007-01-01

    Clustering and synchronization in an array of repulsively coupled phase oscillators are numerically investigated. It is found that oscillators are divided into several clusters according to the symmetry in the structure.Synchronization occurs between oscillators in each cluster, while those oscillators belonging to different clusters remain asynchronous. Such synchronization may collapse for all clusters when the dynamics of only one oscillator is altered properly. The synchronous state may return back after a short period of transient process. This is determined by the strength of the oscillator altered. Its application in the communication of one-to-several is suggested.

  20. Repulsive gravity induced by a conformally coupled scalar field implies a bouncing radiation-dominated universe

    Science.gov (United States)

    Antunes, V.; Novello, M.

    2017-04-01

    In the present work we revisit a model consisting of a scalar field with a quartic self-interaction potential non-minimally (conformally) coupled to gravity (Novello in Phys Lett 90A:347 1980). When the scalar field vacuum is in a broken symmetry state, an effective gravitational constant emerges which, in certain regimes, can lead to gravitational repulsive effects when only ordinary radiation is coupled to gravity. In this case, a bouncing universe is shown to be the only cosmological solution admissible by the field equations when the scalar field is in such broken symmetry state.

  1. The Claustrophobic poetics of the Non-Homes in Repulsion (Roman Polanski, 1965

    Directory of Open Access Journals (Sweden)

    Alberto Román PADILLA DÍAZ

    2017-06-01

    Full Text Available The link between closed and claustrophobic scenery and the twisted mind of the female main characters and their unbalanced psyches is a constant feature in psychological terror movies. Nevertheless, in Roman Polanski’s films, it becomes an obsession which is commonplace throughout his movies. A type of original style is created based on resettings, dark lightings and other architectural transformations of great interest and some semiology, which we might label claustrophobic poetics. The purpose of this paper is to investigate the significance of the scenographicpsychological device of the French director throughout his second film, Repulsion (1965.

  2. Stable suspension and dispersion-induced transitions from repulsive Casimir forces between fluid separated eccentric cylinders

    Energy Technology Data Exchange (ETDEWEB)

    Dalvit, Diego A1 [Los Alamos National Laboratory; Rodriguez, Alejandro W [MASS INST OF TECH; Munday, J N [HARVARD UNIV; Joannopoulos, J D [MASS INST OF TECH

    2008-01-01

    Using accurate numerical methods for finite-size nonplanar objects, we demonstrate a stable mechanical suspension of a silica cylinder within a metallic cylinder separated by ethanol, via a repulsive Casimir force between the silica and the metal. We investigate cylinders with both circular and square cross sections, and show that the latter exhibit a stable orientation as well as a stable position, employing a new method to accurately compute Casimir torques for finite objects. Furthermore, the stable orientation of the square cylinder is shown to undergo an unusual 45 transition as a function of the separation lengthscale, and this transition is explained as a consequence of material dispersion.

  3. Avoiding self-repulsion in density functional description of biased molecular junctions

    Energy Technology Data Exchange (ETDEWEB)

    Baer, Roi [Department of Physical Chemistry and Lise Meitner Minerva-Center for Computational Quantum Chemistry, Hebrew University of Jerusalem, Jerusalem 91904 (Israel)], E-mail: roi.baer@huji.ac.il; Livshits, Ester [Department of Physical Chemistry and Lise Meitner Minerva-Center for Computational Quantum Chemistry, Hebrew University of Jerusalem, Jerusalem 91904 (Israel); Neuhauser, Daniel [Department of Physical Chemistry and Lise Meitner Minerva-Center for Computational Quantum Chemistry, Hebrew University of Jerusalem, Jerusalem 91904 (Israel)], E-mail: dxn@chem.ucla.edu

    2006-10-26

    We examine the effects of self-repulsion on the predictions of charge distribution in biased molecular junctions by the local density functional theory methods. This is done using a functional with explicit long-range exchange term effects [R. Baer, D. Neuhauser, Phys. Rev. Lett. 94 (2005) 043002]. We discuss in detail the new density functional, pointing out some of the remaining difficulties in the theory. We find that in weakly coupled junctions (the typical molecular electronics case) local-density functionals fail to describe correctly the charge distribution in the intermediate bias regime.

  4. The repulsive nature of naked singularities from the point of view of quantum mechanics

    Energy Technology Data Exchange (ETDEWEB)

    Batic, D.; Chin, D. [University of West Indies, Department of Mathematics, Kingston 6 (Jamaica); Nowakowski, M. [Universidad de los Andes, Departamento de Fisica, Cra. 1E No. 18A-10, Bogota (Colombia)

    2011-04-15

    We use the Dirac equation coupled to a background metric to examine what happens to quantum-mechanical observables like the probability density and the radial current in the vicinity of a naked singularity of the Reissner-Nordstroem type. We find that the wave function of the Dirac particle is regular in the point of the singularity. We show that the probability density is exactly zero at the singularity reflecting quantum-mechanically the repulsive nature of the naked singularity. Furthermore, the surface integral of the radial current over a sphere in the vicinity of the naked singularity turns out to be also zero. (orig.)

  5. Interplay between electron-phonon interaction and Hubbard repulsion: Bipolaron formation

    Energy Technology Data Exchange (ETDEWEB)

    Nath, S.; Mondal, N. S.; Ghosh, N. K., E-mail: nanda.ku@rediffmail.com [Department of Physics, University of Kalyani, Kalyani-741235, West Bengal (India)

    2015-06-24

    In the weak coupling limit, the 2D Hubbard model extended by on-site (local) and inter-site (long range) electron-phonon (EP) interaction has been investigated within Lanczos method of exact diagonalization (ED). On-site (S0) bipolaron formation has been favored by on-site EP interaction induced effective attraction between electrons. But, inter-site phonon mediated interaction between electrons helps to form both S0 and neighboring site (S1) bipolaron. It is further observed that both types of bipolaron formation are suppressed by on-site Hubbard repulsion.

  6. Oscillator death induced by amplitude-dependent coupling in repulsively coupled oscillators

    Science.gov (United States)

    Liu, Weiqing; Xiao, Guibao; Zhu, Yun; Zhan, Meng; Xiao, Jinghua; Kurths, Jürgen

    2015-05-01

    The effects of amplitude-dependent coupling on oscillator death (OD) are investigated for two repulsively coupled Lorenz oscillators. Based on numerical simulations, it is shown that as constraint strengths on the amplitude-dependent coupling change, an oscillatory state may undergo a transition to an OD state. The parameter regimes of the OD domain are theoretically determined, which coincide well with the numerical results. An electronic circuit is set up to exhibit the transition process to the OD state with an amplitude-dependent coupling. These findings may have practical importance on chaos control and oscillation depression.

  7. Probing the Repulsive Core of the Nucleon-Nucleon Interaction via the He4(e ,e'pN) Triple-Coincidence Reaction

    Science.gov (United States)

    Korover, I.; Muangma, N.; Hen, O.; Shneor, R.; Sulkosky, V.; Kelleher, A.; Gilad, S.; Higinbotham, D. W.; Piasetzky, E.; Watson, J. W.; Wood, S. A.; Aguilera, P.; Ahmed, Z.; Albataineh, H.; Allada, K.; Anderson, B.; Anez, D.; Aniol, K.; Annand, J.; Armstrong, W.; Arrington, J.; Averett, T.; Badman, T.; Baghdasaryan, H.; Bai, X.; Beck, A.; Beck, S.; Bellini, V.; Benmokhtar, F.; Bertozzi, W.; Bittner, J.; Boeglin, W.; Camsonne, A.; Chen, C.; Chen, J.-P.; Chirapatpimol, K.; Cisbani, E.; Dalton, M. M.; Daniel, A.; Day, D.; de Jager, C. W.; De Leo, R.; Deconinck, W.; Defurne, M.; Flay, D.; Fomin, N.; Friend, M.; Frullani, S.; Fuchey, E.; Garibaldi, F.; Gaskell, D.; Gilman, R.; Glamazdin, O.; Gu, C.; Gueye, P.; Hamilton, D.; Hanretty, C.; Hansen, J.-O.; Hashemi Shabestari, M.; Holmstrom, T.; Huang, M.; Iqbal, S.; Jin, G.; Kalantarians, N.; Kang, H.; Khandaker, M.; LeRose, J.; Leckey, J.; Lindgren, R.; Long, E.; Mammei, J.; Margaziotis, D. J.; Markowitz, P.; Marti Jimenez-Arguello, A.; Meekins, D.; Meziani, Z.; Michaels, R.; Mihovilovic, M.; Monaghan, P.; Munoz Camacho, C.; Norum, B.; Nuruzzaman, Pan, K.; Phillips, S.; Pomerantz, I.; Posik, M.; Punjabi, V.; Qian, X.; Qiang, Y.; Qiu, X.; Rakhman, A.; Reimer, P. E.; Riordan, S.; Ron, G.; Rondon-Aramayo, O.; Saha, A.; Schulte, E.; Selvy, L.; Shahinyan, A.; Sirca, S.; Sjoegren, J.; Slifer, K.; Solvignon, P.; Sparveris, N.; Subedi, R.; Tireman, W.; Wang, D.; Weinstein, L. B.; Wojtsekhowski, B.; Yan, W.; Yaron, I.; Ye, Z.; Zhan, X.; Zhang, J.; Zhang, Y.; Zhao, B.; Zhao, Z.; Zheng, X.; Zhu, P.; Zielinski, R.; Jefferson Lab Hall A Collaboration

    2014-07-01

    We studied simultaneously the He4(e ,e'p), He4(e ,e'pp), and He4(e ,e'pn) reactions at Q2=2(GeV/c)2 and xB>1, for an (e ,e'p) missing-momentum range of 400 to 830 MeV/c. The knocked-out proton was detected in coincidence with a proton or neutron recoiling almost back to back to the missing momentum, leaving the residual A =2 system at low excitation energy. These data were used to identify two-nucleon short-range correlated pairs and to deduce their isospin structure as a function of missing momentum, in a region where the nucleon-nucleon (NN) force is expected to change from predominantly tensor to repulsive. The abundance of neutron-proton pairs is reduced as the nucleon momentum increases beyond ˜500 MeV/c. The extracted fraction of proton-proton pairs is small and almost independent of the missing momentum. Our data are compared with calculations of two-nucleon momentum distributions in He4 and discussed in the context of probing the elusive repulsive component of the NN force.

  8. A local approximation of fundamental measure theory incorporated into three dimensional Poisson-Nernst-Planck equations to account for hard sphere repulsion among ions

    CERN Document Server

    Qiao, Yu; Chen, Minxin

    2015-01-01

    The hard sphere repulsion among ions can be considered in the Poisson-Nernst-Planck (PNP) equations by combining the fundamental measure theory (FMT). To reduce the nonlocal computational complexity in 3D simulation of biological systems, a local approximation of FMT is derived, which forms a local hard sphere PNP (LHSPNP) model. In the derivation, the excess chemical potential from hard sphere repulsion is obtained with the FMT and has six integration components. For the integrands and weighted densities in each component, Taylor expansions are performed and the lowest order approximations are taken, which result in the final local hard sphere (LHS) excess chemical potential with four components. By plugging the LHS excess chemical potential into the ionic flux expression in the Nernst-Planck equation, the three dimensional LHSPNP is obtained. It is interestingly found that the essential part of free energy term of the previous size modified model has a very similar form to one term of the LHS model, but LHS...

  9. Gravitational waves during inflation from a 5D large-scale repulsive gravity model

    Energy Technology Data Exchange (ETDEWEB)

    Reyes, Luz M., E-mail: luzmarinareyes@gmail.com [Departamento de Matematicas, Centro Universitario de Ciencias Exactas e ingenierias (CUCEI), Universidad de Guadalajara (UdG), Av. Revolucion 1500, S.R. 44430, Guadalajara, Jalisco (Mexico); Moreno, Claudia, E-mail: claudia.moreno@cucei.udg.mx [Departamento de Matematicas, Centro Universitario de Ciencias Exactas e ingenierias (CUCEI), Universidad de Guadalajara (UdG), Av. Revolucion 1500, S.R. 44430, Guadalajara, Jalisco (Mexico); Madriz Aguilar, Jose Edgar, E-mail: edgar.madriz@red.cucei.udg.mx [Departamento de Matematicas, Centro Universitario de Ciencias Exactas e ingenierias (CUCEI), Universidad de Guadalajara (UdG), Av. Revolucion 1500, S.R. 44430, Guadalajara, Jalisco (Mexico); Bellini, Mauricio, E-mail: mbellini@mdp.edu.ar [Departamento de Fisica, Facultad de Ciencias Exactas y Naturales, Universidad Nacional de Mar del Plata (UNMdP), Funes 3350, C.P. 7600, Mar del Plata (Argentina); Instituto de Investigaciones Fisicas de Mar del Plata (IFIMAR) - Consejo Nacional de Investigaciones Cientificas y Tecnicas (CONICET) (Argentina)

    2012-10-22

    We investigate, in the transverse traceless (TT) gauge, the generation of the relic background of gravitational waves, generated during the early inflationary stage, on the framework of a large-scale repulsive gravity model. We calculate the spectrum of the tensor metric fluctuations of an effective 4D Schwarzschild-de Sitter metric on cosmological scales. This metric is obtained after implementing a planar coordinate transformation on a 5D Ricci-flat metric solution, in the context of a non-compact Kaluza-Klein theory of gravity. We found that the spectrum is nearly scale invariant under certain conditions. One interesting aspect of this model is that it is possible to derive the dynamical field equations for the tensor metric fluctuations, valid not just at cosmological scales, but also at astrophysical scales, from the same theoretical model. The astrophysical and cosmological scales are determined by the gravity-antigravity radius, which is a natural length scale of the model, that indicates when gravity becomes repulsive in nature.

  10. A new model of repulsive force in eddy current separation for recovering waste toner cartridges.

    Science.gov (United States)

    Ruan, Jujun; Xu, Zhenming

    2011-08-15

    Eddy current separation (ECS) is an efficient method for separating aluminum from plastic in crushed waste toner cartridge (TCs). However, in China, ECS quality of aluminum from plastic is rather low in production practice. Repeating separation even manual sorting is required in the production. Improving separation quality of aluminum has been the pressing problem in the recovery of waste TCs. Furthermore, improving ECS quality can reduce the secondary-pollution (furan and dioxin) brought by plastic in later smelting process for the purification of recovered aluminum. Thus, a new model of repulsive force containing impact factors (machine: B(r), k, R, S(m), B(m); material: S(p), V, γ; and operation: ω(m), v, δ) of the separation process was constructed for guiding the ECS process of waste TCs recovering in this paper. For testing whether the model of repulsive force was suitable to guide the ECS, calculation and experiment of detachment angle of aluminum flake were studied. The calculation results of the detachment angles were agreed with the testing experiment. It indicates that the model is suitable for guiding the ECS of waste TCs recovering. Copyright © 2011 Elsevier B.V. All rights reserved.

  11. Bipolar outflows as a repulsive gravitational phenomenon -- Azimuthally Symmetric Theory of Gravitation (II)

    CERN Document Server

    Nyambuya, G G

    2010-01-01

    This paper is part of a series on the Azimuthally Symmetric Theory of Gravitation (ASTG) which is built on Laplace-Poisson's well known equation. We show herein that the emergent equations from the ASTG, under some critical conditions determined by the spin, do possess repulsive gravitational fields in the polar regions of the gravitating body in question. This places the ASTG on an interesting pedestal to infer the origins of outflows as a repulsive gravitational phenomenon. Outflows are a ubiquitous phenomenon found in star forming systems and their true origin is a question yet to be settled. Given the current thinking on their origin, the direction that the present paper takes is nothing short of an asymptotic break from conventional wisdom; at the very least, it is a complete paradigm shift because gravitation is not at all associated with this process, but rather it is thought to be an all-attractive force that only tries to squash matter together onto a single point. Additionally, we show that the emer...

  12. Gravitational waves during inflation from a 5D large-scale repulsive gravity model

    Science.gov (United States)

    Reyes, Luz M.; Moreno, Claudia; Madriz Aguilar, José Edgar; Bellini, Mauricio

    2012-10-01

    We investigate, in the transverse traceless (TT) gauge, the generation of the relic background of gravitational waves, generated during the early inflationary stage, on the framework of a large-scale repulsive gravity model. We calculate the spectrum of the tensor metric fluctuations of an effective 4D Schwarzschild-de Sitter metric on cosmological scales. This metric is obtained after implementing a planar coordinate transformation on a 5D Ricci-flat metric solution, in the context of a non-compact Kaluza-Klein theory of gravity. We found that the spectrum is nearly scale invariant under certain conditions. One interesting aspect of this model is that it is possible to derive the dynamical field equations for the tensor metric fluctuations, valid not just at cosmological scales, but also at astrophysical scales, from the same theoretical model. The astrophysical and cosmological scales are determined by the gravity-antigravity radius, which is a natural length scale of the model, that indicates when gravity becomes repulsive in nature.

  13. Bridge density functional approximation for non-uniform hard core repulsive Yukawa fluid

    Institute of Scientific and Technical Information of China (English)

    Zhou Shi-Qi

    2008-01-01

    In this work,a bridge density functional approximation(BDFA)(J.Chem.Phys.112,8079(2000))for a non-uniform hard-sphere fluid is extended to a non-uniform hard-core repulsive Yukawa(HCRY)fluid.It is found that the choice of a bulk bridge functional approximation is crucial for both a uniform HCRY fluid and a non-uniform HCRY fluid.A new bridge functional approximation is proposed,which can accurately predict the radial distribution function of the bulk HCRY fluid.With the new bridge functional approximation and its associated bulk second order direct correlation function as input,the BDFA can be used to well calculate the density profile of the HCRY fluid subjected to the influence of varying external fields,and the theoretical predictions are in good agreement with the corresponding simulation data.The calculated results indicate that the present BDFA captures quantitatively the phenomena such as the coexistence of solid-like high density phase and low density gas phase,and the adsorption properties of the HCRY fluid,which qualitatively differ from those of the fluids combining both hard-core repulsion and an attractive tail.

  14. Aggregation pattern transitions by slightly varying the attractive/repulsive function.

    Directory of Open Access Journals (Sweden)

    Zhao Cheng

    Full Text Available Among collective behaviors of biological swarms and flocks, the attractive/repulsive (A/R functional links between particles play an important role. By slightly changing the cutoff distance of the A/R function, a drastic transition between two distinct aggregation patterns is observed. More precisely, a large cutoff distance yields a liquid-like aggregation pattern where the particle density decreases monotonously from the inside to the outwards within each aggregated cluster. Conversely, a small cutoff distance produces a crystal-like aggregation pattern where the distance between each pair of neighboring particles remains constant. Significantly, there is an obvious spinodal in the variance curve of the inter-particle distances along the increasing cutoff distances, implying a legible transition pattern between the liquid-like and crystal-like aggregations. This work bridges the aggregation phenomena of physical particles and swarming of organisms in nature upon revealing some common mechanism behind them by slightly varying their inter-individual attractive/repulsive functions, and may find its potential engineering applications, for example, in the formation design of multi-robot systems and unmanned aerial vehicles (UAVs.

  15. Effect of the repulsive force in the HTSC-permanent magnet hybrid bearing system

    Energy Technology Data Exchange (ETDEWEB)

    Ohashi, S., E-mail: ohashi@ipcku.kansai-u.ac.j [Kansai University, 3-3-35, Yamate-cho, Suita, Osaka 564-8680 (Japan); Kobayashi, S. [Kansai University, 3-3-35, Yamate-cho, Suita, Osaka 564-8680 (Japan)

    2009-10-15

    Magnetic levitation using the pinning force of the YBaCuO high-T{sub c} bulk superconductor (HTSC) materials has an advantage to achieve stable levitation without control. To increase levitation force, the HTSC-permanent magnet hybrid magnetic bearing system is introduced. A circular shaped three phase Nd-Fe-B permanent magnet is installed on the rotor, and HTSC bulk superconductor is set on the stator. The additional permanent magnet is installed under the HTSC. Repulsive force of the permanent magnet is used for levitation, and pinning force between the HTSC and permanent magnet is used for guidance force of the bearing. In this system, relationship between permanent magnet and the HTSC is important. When repulsive force of the permanent magnet is large, pinning force of superconductor is used to keep the rotor position. As a result, stability for the lateral direction is decreased with hybrid system. For levitation force, effect of the hybrid system is not observed with column HTSC. Compared with the ring HTSC results, the following thing is considered. Because there is no space that flux of one permanent magnet acts on the other one with the column HTSC configuration, interaction between two permanent magnets becomes small.

  16. Effect of the repulsive force in the HTSC-permanent magnet hybrid bearing system

    Science.gov (United States)

    Ohashi, S.; Kobayashi, S.

    2009-10-01

    Magnetic levitation using the pinning force of the YBaCuO high- Tc bulk superconductor (HTSC) materials has an advantage to achieve stable levitation without control. To increase levitation force, the HTSC-permanent magnet hybrid magnetic bearing system is introduced. A circular shaped three phase Nd-Fe-B permanent magnet is installed on the rotor, and HTSC bulk superconductor is set on the stator. The additional permanent magnet is installed under the HTSC. Repulsive force of the permanent magnet is used for levitation, and pinning force between the HTSC and permanent magnet is used for guidance force of the bearing. In this system, relationship between permanent magnet and the HTSC is important. When repulsive force of the permanent magnet is large, pinning force of superconductor is used to keep the rotor position. As a result, stability for the lateral direction is decreased with hybrid system. For levitation force, effect of the hybrid system is not observed with column HTSC. Compared with the ring HTSC results, the following thing is considered. Because there is no space that flux of one permanent magnet acts on the other one with the column HTSC configuration, interaction between two permanent magnets becomes small.

  17. Dynamical Generation of a Repulsive Vector Contribution to the Quark Pressure

    CERN Document Server

    Restrepo, Tulio E; Pinto, Marcus Benghi; Ferrari, Gabriel N

    2014-01-01

    Lattice QCD results for the coefficient $c_2$ appearing in the Taylor expansion of the pressure show that this quantity raises with the temperature towards the Stefan-Boltzmann limit. On the other hand, model approximations predict that when a vector repulsion, parametrized by $G_V$, is present this coefficient reaches a maximum just after $T_c$ and then deviates from the lattice predictions. Recently, this discrepancy has been used as a guide to constrain the (presently unknown) value of $G_V$ within the framework of effective models at large-$N_c$ (LN). In the present investigation we show that, due to finite $N_c$ effects, $c_2$ may also develop a maximum even when $G_V=0$ since a vector repulsive term can be dynamically generated by exchange type of radiative corrections. Here we apply the the Optimized Perturbation Theory (OPT) method to the two flavor Polyakov--Nambu--Jona-Lasinio model (at $G_V=0$) and compare the results with those furnished by lattice simulations an by the LN approximation at $G_V=0$...

  18. Highly Efficient and Scalable Compound Decomposition of Two-Electron Integral Tensor and Its Application in Coupled Cluster Calculations.

    Science.gov (United States)

    Peng, Bo; Kowalski, Karol

    2017-09-12

    The representation and storage of two-electron integral tensors are vital in large-scale applications of accurate electronic structure methods. Low-rank representation and efficient storage strategy of integral tensors can significantly reduce the numerical overhead and consequently time-to-solution of these methods. In this work, by combining pivoted incomplete Cholesky decomposition (CD) with a follow-up truncated singular vector decomposition (SVD), we develop a decomposition strategy to approximately represent the two-electron integral tensor in terms of low-rank vectors. A systematic benchmark test on a series of 1-D, 2-D, and 3-D carbon-hydrogen systems demonstrates high efficiency and scalability of the compound two-step decomposition of the two-electron integral tensor in our implementation. For the size of the atomic basis set, Nb, ranging from ∼100 up to ∼2,000, the observed numerical scaling of our implementation shows [Formula: see text] versus [Formula: see text] cost of performing single CD on the two-electron integral tensor in most of the other implementations. More importantly, this decomposition strategy can significantly reduce the storage requirement of the atomic orbital (AO) two-electron integral tensor from [Formula: see text] to [Formula: see text] with moderate decomposition thresholds. The accuracy tests have been performed using ground- and excited-state formulations of coupled cluster formalism employing single and double excitations (CCSD) on several benchmark systems including the C60 molecule described by nearly 1,400 basis functions. The results show that the decomposition thresholds can be generally set to 10(-4) to 10(-3) to give acceptable compromise between efficiency and accuracy.

  19. Full two-electron calculations of antiproton collisions with molecular hydrogen

    DEFF Research Database (Denmark)

    Lühr, Armin Christian; Saenz, Alejandro

    2010-01-01

    Total cross sections for single ionization and excitation of molecular hydrogen by antiproton impact are presented over a wide range of impact energies from 1 keV to 6.5 MeV. A nonperturbative time-dependent close-coupling method is applied to fully treat the correlated dynamics of the electrons....

  20. Observation and spectroscopy of a two-electron Wigner molecule in an ultraclean carbon nanotube

    DEFF Research Database (Denmark)

    Pecker, S.; Kuemmeth, Ferdinand; Secchi, A.;

    2013-01-01

    to be clearly imprinted on the energy spectrum, yet so far a direct measurement of such a spectrum in a controllable one-dimensional setting is still missing. Here we use an ultraclean carbon nanotube to realize this system in a tunable potential. Using tunnelling spectroscopy we measure the addition spectra...

  1. Correlation Matrix Renormalization Theory: Improving Accuracy with Two-Electron Density-Matrix Sum Rules.

    Science.gov (United States)

    Liu, C; Liu, J; Yao, Y X; Wu, P; Wang, C Z; Ho, K M

    2016-10-11

    We recently proposed the correlation matrix renormalization (CMR) theory to treat the electronic correlation effects [Phys. Rev. B 2014, 89, 045131 and Sci. Rep. 2015, 5, 13478] in ground state total energy calculations of molecular systems using the Gutzwiller variational wave function (GWF). By adopting a number of approximations, the computational effort of the CMR can be reduced to a level similar to Hartree-Fock calculations. This paper reports our recent progress in minimizing the error originating from some of these approximations. We introduce a novel sum-rule correction to obtain a more accurate description of the intersite electron correlation effects in total energy calculations. Benchmark calculations are performed on a set of molecules to show the reasonable accuracy of the method.

  2. Electronic and Structural Properties of ABO3: Role of the B-O Coulomb Repulsions for Ferroelectricity

    Directory of Open Access Journals (Sweden)

    Kaoru Miura

    2011-01-01

    Full Text Available We have investigated the role of the Ti–O Coulomb repulsions in the appearance of the ferroelectric state in BaTiO3 as well as the role of the Zn–O Coulomb repulsions in BiZn0.5Ti0.5O3, using a first-principles calculation with optimized structures. In tetragonal BaTiO3, it is found that the Coulomb repulsions between Ti 3s and 3p states and O 2s and 2p states have an important role for the appearance of Ti ion displacement. In BiZn0.5Ti0.5O3, on the other hand, the stronger Zn–O Coulomb repulsions, which are due to the 3s, 3p, and 3d (d10 states of the Zn ion, have more important role than the Ti–O Coulomb repulsions for the appearance of the tetragonal structure. Our suggestion is consistent with the other ferroelectric perovskite oxides ABO3 in the appearance of tetragonal structures as well as rhombohedral structures.

  3. Parametric study of the vibration-induced repulsion or attraction force on a particle in a viscous fluid cell.

    Science.gov (United States)

    Saadatmand, Mehrrad; Kawaji, Masahiro

    2014-04-01

    Experiments and three-dimensional direct numerical simulations were performed to investigate the effects of physical parameters on the repulsion or attraction force affecting the motion of a particle oscillating near a solid wall of a fluid cell under microgravity. The following physical parameters were investigated: fluid cell amplitude, fluid and particle densities, angular frequency of the cell vibration, initial distance between the particle centroid and the closest cell wall, particle radius, and dynamic viscosity. Based on the simulations, a nondimensional relation was developed to relate those physical parameters to the repulsion or attraction force affecting the particle. The relation shows that the repulsion or attraction force is increased by the increase in the cell vibration amplitude and frequency and also the force direction would change from attraction to repulsion above a threshold fluid viscosity. Relations to other physical parameters were also studied and are reported. This paper follows our previous work on the physical mechanism of observed repulsion force on a particle in a viscous fluid cell [M. Saadatmand and M. Kawaji, Phys. Rev. E 88, 023019 (2013)].

  4. Two-electron time-delay interference in atomic double ionization by attosecond pulses

    Energy Technology Data Exchange (ETDEWEB)

    Rescigno, Thomas N

    2009-10-04

    A two-color two-photon atomic double ionization experiment using subfemtosecond UV pulses can be designed such that the sequential two-color process dominates and one electron is ejected by each pulse. Nonetheless, ab initio calculations show that, for sufficiently short pulses, a prominent interference pattern in the joint energy distribution of the sequentially ejected electrons can be observed that is due to their indistinguishability and the exchange symmetry of the wave function.

  5. Electron transfer by excited benzoquinone anions: slow rates for two-electron transitions.

    Science.gov (United States)

    Zamadar, Matibur; Cook, Andrew R; Lewandowska-Andralojc, Anna; Holroyd, Richard; Jiang, Yan; Bikalis, Jin; Miller, John R

    2013-09-05

    Electron transfer (ET) rate constants from the lowest excited state of the radical anion of benzoquinone, BQ(-•)*, were measured in THF solution. Rate constants for bimolecular electron transfer reactions typically reach the diffusion-controlled limit when the free-energy change, ΔG°, reaches -0.3 eV. The rate constants for ET from BQ(-•)* are one-to-two decades smaller at this energy and do not reach the diffusion-controlled limit until -ΔG° is 1.5-2.0 eV. The rates are so slow probably because a second electron must also undergo a transition to make use of the energy of the excited state. Similarly, ET, from solvated electrons to neutral BQ to form the lowest excited state, is slow, while fast ET is observed at a higher excited state, which can be populated in a transition involving only one electron. A simple picture based on perturbation theory can roughly account for the control of electron transfer by the need for transition of a second electron. The picture also explains how extra driving force (-ΔG°) can restore fast rates of electron transfer.

  6. Experimental cross sections for two-electron capture into nitrogen autoionising states in Nsup(q+) (q=6,7) on He and H/sub 2/ collisions at 10. 5q keV

    Energy Technology Data Exchange (ETDEWEB)

    Bordenave-Montesquieu, A.; Benoit-Cattin, P.; Gleizes, A.; Marrakchi, A.I.; Dousson, S.; Hitz, D.

    1985-07-01

    Singly differential cross sections for two-electron capture into autoionising states (nl,n'l') with n=2,3,4 and n'>=n in Nsup(q+) (q=6,7) on He and H/sub 2/ collisions have been measured at 10,5q ke V collision energy and an observation angle thetasub(lab)=11.6/sup 0/. Total cross sections are estimated assuming isotropic angular distributions. (orig.).

  7. Duplication of a Single Neuron in C. elegans Reveals a Pathway for Dendrite Tiling by Mutual Repulsion

    Directory of Open Access Journals (Sweden)

    Zhiqi Candice Yip

    2016-06-01

    Full Text Available Simple cell-cell interactions can give rise to complex cellular patterns. For example, neurons of the same type can interact to create a complex patchwork of non-overlapping dendrite arbors, a pattern known as dendrite tiling. Dendrite tiling often involves mutual repulsion between neighboring neurons. While dendrite tiling is found across nervous systems, the nematode Caenorhabditis elegans has a relatively simple nervous system with few opportunities for tiling. Here, we show that genetic duplication of a single neuron, PVD, is sufficient to create dendrite tiling among the resulting ectopic neurons. We use laser ablation to show that this tiling is mediated by mutual repulsion between neighbors. Furthermore, we find that tiling requires a repulsion signal (UNC-6/Netrin and its receptors UNC-40/DCC and UNC-5 that normally patterns the PVD dendrite arbor. These results demonstrate that an apparently complex cellular pattern can emerge in a simple nervous system merely by increasing neuron number.

  8. Structure, stability, and formation pathways of colloidal gels in systems with short-range attraction and long-range repulsion.

    Science.gov (United States)

    van Schooneveld, Matti M; de Villeneuve, Volkert W A; Dullens, Roel P A; Aarts, Dirk G A L; Leunissen, Mirjam E; Kegel, Willem K

    2009-04-09

    We study colloidal gels formed upon centrifugation of dilute suspensions of spherical colloids (radius 446 nm) that interact through a long-range electrostatic repulsion (Debye length approximately 850 nm) and a short-range depletion attraction (approximately 12.5 nm), by means of confocal scanning laser microscopy (CSLM). In these systems, at low colloid densities, colloidal clusters are stable. Upon increasing the density by centrifugation, at different stages of cluster formation, we show that colloidal gels are formed that significantly differ in structure. While significant single-particle displacements do not occur on the hour time scale, the different gels slowly evolve within several weeks to a similar structure that is at least stable for over a year. Furthermore, while reference systems without long-range repulsion collapse into dense glassy states, the repulsive colloidal gels are able to support external stress in the form of a centrifugal field of at least 9g.

  9. Superlinear scaling in master-slave quantum chemical calculations using in-core storage of two-electron integrals.

    Science.gov (United States)

    Fossgård, Eirik; Ruud, Kenneth

    2006-02-01

    We describe the implementation of a parallel, in-core, integral-direct Hartree-Fock and density functional theory code for the efficient calculation of Hartree-Fock wave functions and density functional theory. The algorithm is based on a parallel master-slave algorithm, and the two-electron integrals calculated by a slave are stored in available local memory. To ensure the greatest computational savings, the master node keeps track of all integral batches stored on the different slaves. The code can reuse undifferentiated two-electron integrals both in the wave function optimization and in the evaluation of second-, third-, and fourth-order molecular properties. Superlinear scaling is achieved in a series of test examples, with speedups of up to 55 achieved for calculations run on medium-sized molecules on 16 processors with respect to the time used on a single processor.

  10. Two-electron reduction of nitroaromatic compounds by flavin mononucleotide. DFT computational study

    Directory of Open Access Journals (Sweden)

    Liudmyla K. Sviatenko

    2016-08-01

    Full Text Available The mechanism for reduction of nitroaromatic compounds by flavin mononucleotide (FMN was examined at MPWB1K/tzvp level. The solvent effects were calculated using a PCM(Pauling and SMD(Pauling solvation models for ions and neutral molecules, respectively. Calculated thermodynamics of the reduction of nitro group to nitroso group suggests consequtive four-steps’ process (electron–proton–electron–proton transfer where the first proton comes from solution, while the second one – from FMN. Water molecule releases during fourth step of the process. Electron attachment to nitrocompound and electron lose by reduced FMN facilitate the breaking of N–O bond and proton release, respectively. Calculations show that reduction of nitro group to nitroso group in studied nitrocompounds is a thermodynamically feasible with 56–59 kcal/mol Gibbs free energy release. The most easy electron transfer proceeds for TNT (2,4,6-trinitrotoluene and NTO (5-nitro-2,4-dihydro-3H-1,2,4-triazol-3-one. While the most energy release occurs during proton transfer in case of ANTA (5-amino-3-nitro-1H-1,2,4-triazole.

  11. Decreased levels of repulsive guidance molecule A in association with beneficial effects of repeated intrathecal triamcinolone acetonide application in progressive multiple sclerosis patients.

    Science.gov (United States)

    Müller, Thomas; Barghorn, Stefan; Lütge, Sven; Haas, Thomas; Mueller, Reinhold; Gerlach, Bjoern; Öhm, Gabi; Eilert, Katrin; Trommer, Isabel; Mueller, Bernhard K

    2015-06-01

    Repeated intrathecal application of the sustained release steroid triamcinolone acetonide is beneficial in progressive multiple sclerosis patients. Its putative regenerative effect may involve regulation of the repulsive guidance molecule A synthesis. This protein inhibits axonal regeneration and functional recovery. Objectives were to demonstrate the efficacy of four triamcinolone applications every other day in association with repulsive guidance molecule A levels in cerebrospinal fluid. Clinical evaluation was performed at baseline and on each day after a triamcinolone administration in 25 progressive multiple sclerosis patients. Repulsive guidance molecule A concentrations were determined before each triamcinolone application by western blot analysis with quantification. Clinical scores for multiple sclerosis improved, and the maximum walking distance and speed ameliorated in 17 patients. Repulsive guidance molecule A levels declined in these responders. The remaining patients showed no prompt clinical benefit and no decrease of repulsive guidance molecule A concentrations. Decline of repulsive guidance molecule A may reflect regeneration and functional recovery by triamcinolone in progressive multiple sclerosis patients.

  12. Answering Top-k Queries Over a Mixture of Attractive and Repulsive Dimensions

    CERN Document Server

    Ranu, Sayan

    2011-01-01

    In this paper, we formulate a top-k query that compares objects in a database to a user-provided query object on a novel scoring function. The proposed scoring function combines the idea of attractive and repulsive dimensions into a general framework to overcome the weakness of traditional distance or similarity measures. We study the properties of the proposed class of scoring functions and develop efficient and scalable index structures that index the isolines of the function. We demonstrate various scenarios where the query finds application. Empirical evaluation demonstrates a performance gain of one to two orders of magnitude on querying time over existing state-of-the-art top-k techniques. Further, a qualitative analysis is performed on a real dataset to highlight the potential of the proposed query in discovering hidden data characteristics.

  13. Cosmological evolution of a complex scalar field with repulsive or attractive self-interaction

    CERN Document Server

    Suárez, Abril

    2016-01-01

    We study the cosmological evolution of a complex scalar field with a self-interaction potential $V(|\\varphi|^2)$, possibly describing self-gravitating Bose-Einstein condensates, using a fully general relativistic treatment. We generalize the hydrodynamic representation of the Klein-Gordon-Einstein equations in the weak field approximation developed in our previous paper. We establish the general equations governing the evolution of a spatially homogeneous complex scalar field in an expanding background. We show how they can be simplified in the fast oscillation regime and derive the equation of state of the scalar field in parametric form for an arbitrary potential. We explicitly consider the case of a quartic potential with repulsive or attractive self-interaction and determine the phase diagram of the scalar field. We show that the transition between the weakly self-interacting regime and the strongly self-interacting regime depends on how the scattering length of the bosons compares with their effective Sc...

  14. Bright and Dark Solitons and Breathers in Strongly Repulsive Bose-Einstein Condensates

    CERN Document Server

    Reinhardt, William P; Robbins, Bryce; Clark, Charles W

    2011-01-01

    Collisional dynamics of solitary matter waves of superfluid hard core bosons, consisting of dark and bright non-linear waves as well as supersonic periodic trains, reveals remarkable richness and coherence, with the phase of the condensate playing a key role. Depending upon the condensate density and their relative velocity, two distinctive collisional types emerge: the intuitively expected repulsive collisions due to the hard core boson constraint; and, also collisions in which they "pass through" one another. In addition to confirming the soliton status of both bright and dark solitary waves, our studies reveal a variety of multi-solitons including multiple families of breathers, that can be produced and precisely controlled via quantum phase engineering.

  15. Fixed-wing UAVs Flock Control through Cohesion and Repulsion Behaviours Combined with a Leadership

    Directory of Open Access Journals (Sweden)

    Cezary Kownacki

    2016-02-01

    Full Text Available The aim of this paper is to present a novel approach to swarm control of small fixed-wing UAVs, which combines only two flocking behaviours with a leadership feature. In the presented approach, two fundamental rules of Reynolds flocking are applied, i.e., cohesion and repulsion, as the base of a decentralized control of self-organization of the flock. These rules are combined with a leadership feature, which is responsible for a global behaviour of guidance, as in the case of animals. Such a bio-inspired combination allows the achievement of a coherent collective flight of a flock of fixed-wing UAVs without applying formal behaviours of migration and alignment. This highly simplifies an implementation of the algorithm. The presented results include both numerical simulations and experimental flights, which validate the hardware implementation of the approach.

  16. Designing convex repulsive pair potentials that favor assembly of kagome and snub square lattices

    Science.gov (United States)

    Piñeros, William D.; Baldea, Michael; Truskett, Thomas M.

    2016-08-01

    Building on a recently introduced inverse strategy, isotropic and convex repulsive pair potentials were designed that favor assembly of particles into kagome and equilateral snub square lattices. The former interactions were obtained by a numerical solution of a variational problem that maximizes the range of density for which the ground state of the potential is the kagome lattice. Similar optimizations targeting the snub square lattice were also carried out, employing a constraint that required a minimum chemical potential advantage of the target over select competing structures. This constraint helped to discover isotropic interactions that meaningfully favored the snub square lattice as the ground state structure despite the asymmetric spatial distribution of particles in its coordination shells and the presence of tightly competing structures. Consistent with earlier published results [W. Piñeros et al., J. Chem. Phys. 144, 084502 (2016)], enforcement of greater chemical potential advantages for the target lattice in the interaction optimization led to assemblies with enhanced thermal stability.

  17. Bright Solitons in an Atomic Tunnel Array with Either Attractive or Repulsive Atom-Atom Interactions

    Institute of Scientific and Technical Information of China (English)

    YANG Xiao-Xue; YOU Jun; WU Ying

    2004-01-01

    @@ Taking a coherent state representation, we derive the nonlinear Schrodinger-type differential-difference equations from the quantized model of an array of traps containing Bose-Einstein condensates and linked by the tunnelling process among the adjacent traps. It is shown that no matter whether two-body interactions among atoms are repulsive or attractive, a nearly uniform atom distribution can evolve into a bright soliton-type localized ensemble of atoms and a lump of atom distribution can also be smeared out by redistributing atoms among traps under appropriate initial phase differences of atoms in adjacent traps. These two important features originate from the tailoring effect of the initial phase conditions in coherent tunnelling processes, which differs crucially from the previous tailoring effect coming mainly from the periodicity of optical lattices.

  18. Inter-domain dipolar repulsion in lipid monolayers with phase coexistence

    CERN Document Server

    Fiori, Elena Rufeil; Banchio, Adolfo J

    2015-01-01

    A great variety of biologically relevant monolayers present phase coexistence characterized by domains formed by lipids in a long-range ordered phase state dispersed in a continuous, disordered phase. Because of the difference in surface densities the domains possess an excess dipolar density with respect to the surrounding liquid phase. In this work we propose an alternative method to measure the dipolar repulsion for neutral lipid monolayers. The procedure is based on the comparison of the radial distribution function, g(r), from experiments and Brownian dynamic (BD) simulations. The domains were modeled as disks with surface dipolar density, whose strength was varied to best describe the experimentally determined monolayer structure. For comparison, the point dipole approximation was also studied. As an example, we applied the method for mixed monolayers with different proportions of distearoylphosphatidylcholine (DSPC) and dimyristoylphosphatidylcholine (DMPC) and obtained the excess dipolar density, whic...

  19. Skyrmion-skyrmion and skyrmion-edge repulsions in skyrmion-based racetrack memory.

    Science.gov (United States)

    Zhang, Xichao; Zhao, G P; Fangohr, Hans; Liu, J Ping; Xia, W X; Xia, J; Morvan, F J

    2015-01-06

    Magnetic skyrmions are promising for building next-generation magnetic memories and spintronic devices due to their stability, small size and the extremely low currents needed to move them. In particular, skyrmion-based racetrack memory is attractive for information technology, where skyrmions are used to store information as data bits instead of traditional domain walls. Here we numerically demonstrate the impacts of skyrmion-skyrmion and skyrmion-edge repulsions on the feasibility of skyrmion-based racetrack memory. The reliable and practicable spacing between consecutive skyrmionic bits on the racetrack as well as the ability to adjust it are investigated. Clogging of skyrmionic bits is found at the end of the racetrack, leading to the reduction of skyrmion size. Further, we demonstrate an effective and simple method to avoid the clogging of skyrmionic bits, which ensures the elimination of skyrmionic bits beyond the reading element. Our results give guidance for the design and development of future skyrmion-based racetrack memory.

  20. Electrostatic repulsion between cucurbit[7]urils can be overcome in [3]pseudorotaxane without adding salts.

    Science.gov (United States)

    Pessêgo, M; Moreira, J A; Rosa da Costa, A M; Corrochano, P; Poblete, F J; Garcia-Rio, L

    2013-04-19

    The host-guest chemistry between cucurbit[7]uril (CB7) and a series of bolaform (Bn) surfactants with different chain lengths, n = 12-22, was the target of our study. [3]Pseudorotaxanes are formed when the alkyl chain of the bolaform has more than 14 carbon atoms. In these cases, two CB7 molecules can be accommodated between the two head groups of the bolaform without addition of electrolytes to the medium. In the case of a bolaform with 12 carbon atoms, the electrostatic repulsion between the carbonyl groups of the CB7 molecules avoids the threading of a second CB7 molecule yielding a mixed structure formed by a [2]pseudorotaxane and an external host-guest complex. The assembly behavior was investigated using NMR spectroscopy, isothermal titration calorimetry (ITC), and kinetic measurements.

  1. Coexistence of Multiple Phases in Magnetized Quark Matter with Vector Repulsion

    CERN Document Server

    Denke, Robson Z

    2015-01-01

    We explore the phase structure of dense magnetized quark matter when a repulsive vector interaction, parametrized by $G_V$, is present. Our results show that for a given magnetic field intensity ($B$) one may find a value of $G_V$ for which quark matter may coexist at three different baryonic density values leading to the appearance of two triple points in the phase diagram which have not been observed before. Another novel result is that at high pressure and low temperature we observe a first order transition which presents a negative slope in the $P-T$ that is reminiscent of the solid-liquid transition line observed within the water phase diagram. These unusual patterns occur for $G_V$ and $B$ values which lie within the range presently considered in many investigations related to the study of magnetars.

  2. Bubble-bound state of triple-stranded DNA: Efimov physics in DNA with repulsion

    Science.gov (United States)

    Maji, Jaya; Seno, Flavio; Trovato, Antonio; Bhattacharjee, Somendra M.

    2017-07-01

    The presence of a thermodynamic phase of a three-stranded DNA, namely, a mixed phase of bubbles of two bound strands and a single one, is established for large dimensions (d≥slant 5 ) by using exact real space renormalization group transformations and exact computations of specific heat for finite length chains. Similar exact computations for the fractal Sierpinski gasket of dimension d  <  2 establish the stability of the phase in the presence of a repulsive three chain interaction. Although, for d  <  2, cooperativity factors for bubbles or noncrossing conditions are needed for the melting transition, the mixed phase may exist even in absence of those. In contrast to the Efimov DNA, where three strands are bound though no two are bound, the mixed phase appears at temperatures less than the two chain melting temperature. Both the Efimov-DNA and the mixed phase are formed essentially due to the strand exchange mechanism.

  3. Multimetric extension of the PPN formalism: experimental consistency of repulsive gravity

    CERN Document Server

    Hohmann, Manuel

    2010-01-01

    Recently we discussed a multimetric gravity theory containing several copies of standard model matter each of which couples to its own metric tensor. This construction contained dark matter sectors interacting repulsively with the visible matter sector, and was shown to lead to cosmological late-time acceleration. In order to test the theory with high-precision experiments within the solar system we here construct a simple extension of the parametrized post-Newtonian (PPN) formalism for multimetric gravitational backgrounds. We show that a simplified version of this extended formalism allows the computation of a subset of the PPN parameters from the linearized field equations. Applying the simplified formalism we find that the PPN parameters of our theory do not agree with the observed values, but we are able to improve the theory so that it becomes consistent with experiments of post-Newtonian gravity and still features its promising cosmological properties.

  4. Multimetric extension of the parametrized post-Newtonian formalism: Experimental consistency of repulsive gravity

    Science.gov (United States)

    Hohmann, Manuel; Wohlfarth, Mattias N. R.

    2010-10-01

    Recently we discussed a multimetric gravity theory containing several copies of standard model matter each of which couples to its own metric tensor. This construction contained dark matter sectors interacting repulsively with the visible matter sector and was shown to lead to cosmological late-time acceleration. In order to test the theory with high-precision experiments within the solar system, we here construct a simple extension of the parametrized post-Newtonian (PPN) formalism for multimetric gravitational backgrounds. We show that a simplified version of this extended formalism allows the computation of a subset of the PPN parameters from the linearized field equations. Applying the simplified formalism we find that the PPN parameters of our theory do not agree with the observed values, but we are able to improve the theory so that it becomes consistent with experiments of post-Newtonian gravity and still features its promising cosmological properties.

  5. Analysis and improvement in repulsive force of 630 A frame Moulded Case Circuit Breaker (MCCB

    Directory of Open Access Journals (Sweden)

    Digpalsinh Parmar

    2016-09-01

    Full Text Available Moulded Case Circuit Breaker (MCCB is a protective device used for low voltage protection in the range of 12–1250 A. It is having fast breaking and making ability due to special contact structure. In case of transformer it is generally placed in secondary side and in case of motor protection it is used as backup protection. The existing design is suffering from chattering of contact tip which lead to erosion and in turn affect electrical life. It also reduces interrupting/breaking capacity of MCCB. In this paper, detailed study of the factors and constraints related to repulsion threshold current (Irp and consistency of magnetic release for 630 A MCCB is carried out using Finite Element tool JMAG to find out limitations and scope of design improvements in existing design. The proposed suggestion is validated by testing.

  6. Fixed-Wing UAVs Flock Control through Cohesion and Repulsion Behaviours Combined with a Leadership

    Directory of Open Access Journals (Sweden)

    Cezary Kownacki

    2016-02-01

    Full Text Available The aim of this paper is to present a novel approach to swarm control of small fixed-wing UAVs, which combines only two flocking behaviours with a leadership feature. In the presented approach, two fundamental rules of Reynolds flocking are applied, i.e., cohesion and repulsion, as the base of a decentralized control of self-organization of the flock. These rules are combined with a leadership feature, which is responsible for a global behaviour of guidance, as in the case of animals. Such a bio-inspired combination allows the achievement of a coherent collective flight of a flock of fixed-wing UAVs without applying formal behaviours of migration and alignment. This highly simplifies an implementation of the algorithm. The presented results include both numerical simulations and experimental flights, which validate the hardware implementation of the approach.

  7. Understanding valence-shell electron-pair repulsion (VSEPR) theory using origami molecular models

    Science.gov (United States)

    Endah Saraswati, Teguh; Saputro, Sulistyo; Ramli, Murni; Praseptiangga, Danar; Khasanah, Nurul; Marwati, Sri

    2017-01-01

    Valence-shell electron-pair repulsion (VSEPR) theory is conventionally used to predict molecular geometry. However, it is difficult to explore the full implications of this theory by simply drawing chemical structures. Here, we introduce origami modelling as a more accessible approach for exploration of the VSEPR theory. Our technique is simple, readily accessible and inexpensive compared with other sophisticated methods such as computer simulation or commercial three-dimensional modelling kits. This method can be implemented in chemistry education at both the high school and university levels. We discuss the example of a simple molecular structure prediction for ammonia (NH3). Using the origami model, both molecular shape and the scientific justification can be visualized easily. This ‘hands-on’ approach to building molecules will help promote understanding of VSEPR theory.

  8. Hooke's Atom in an Arbitrary External Electric Field: Analytical Solutions of Two-Electron Problem by Path Integral Approach

    Institute of Scientific and Technical Information of China (English)

    CAI Liang; ZHANG Ping; YANG Tao; PAN Xiao-Yin

    2011-01-01

    By using the path integral approach, we investigate the problem of Hooke's atom (two electrons interacting with Coulomb potential in an external harmonic-oscillator potential) in an arbitrary time-dependent electric field. For a certain infinite set of discrete oscillator frequencies, we obtain the analytical solutions. The ground state polarization of the atom is then calculated. The same result is also obtained through linear response theory.

  9. Optimal strategies for driving a mobile agent in a "guidance by repulsion" model

    Science.gov (United States)

    Escobedo, R.; Ibañez, A.; Zuazua, E.

    2016-10-01

    We present a guidance by repulsion model based on a driver-evader interaction where the driver, assumed to be faster than the evader, follows the evader but cannot be arbitrarily close to it, and the evader tries to move away from the driver beyond a short distance. The key ingredient allowing the driver to guide the evader is that the driver is able to display a circumvention maneuver around the evader, in such a way that the trajectory of the evader is modified in the direction of the repulsion that the driver exerts on the evader. The evader can thus be driven towards any given target or along a sufficiently smooth path by controlling a single discrete parameter acting on driver's behavior. The control parameter serves both to activate/deactivate the circumvention mode and to select the clockwise/counterclockwise direction of the circumvention maneuver. Assuming that the circumvention mode is more expensive than the pursuit mode, and that the activation of the circumvention mode has a high cost, we formulate an optimal control problem for the optimal strategy to drive the evader to a given target. By means of numerical shooting methods, we find the optimal open-loop control which reduces the number of activations of the circumvention mode to one and which minimizes the time spent in the active mode. Our numerical simulations show that the system is highly sensitive to small variations of the control function, and that the cost function has a nonlinear regime which contributes to the complexity of the behavior of the system, so that a general open-loop control would not be of practical interest. We then propose a feedback control law that corrects from deviations while preventing from an excessive use of the circumvention mode, finding numerically that the feedback law significantly reduces the cost obtained with the open-loop control.

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

    Science.gov (United States)

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

    2016-02-14

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

  11. Why LiFePO4 is a safe battery electrode: Coulomb repulsion induced electron-state reshuffling upon lithiation.

    Science.gov (United States)

    Liu, Xiaosong; Wang, Yung Jui; Barbiellini, Bernardo; Hafiz, Hasnain; Basak, Susmita; Liu, Jun; Richardson, Thomas; Shu, Guojiun; Chou, Fangcheng; Weng, Tsu-Chien; Nordlund, Dennis; Sokaras, Dimosthenis; Moritz, Brian; Devereaux, Thomas P; Qiao, Ruimin; Chuang, Yi-De; Bansil, Arun; Hussain, Zahid; Yang, Wanli

    2015-10-21

    LiFePO4 is a battery cathode material with high safety standards due to its unique electronic structure. We performed systematic experimental and theoretical studies based on soft X-ray emission, absorption, and hard X-ray Raman spectroscopy of LixFePO4 nanoparticles and single crystals. The results clearly show a non-rigid electron-state reconfiguration of both the occupied and unoccupied Fe-3d and O-2p states during the (de)lithiation process. We focus on the energy configurations of the occupied states of LiFePO4 and the unoccupied states of FePO4, which are the critical states where electrons are removed and injected during the charge and discharge process, respectively. In LiFePO4, the soft X-ray emission spectroscopy shows that, due to the Coulomb repulsion effect, the occupied Fe-3d states with the minority spin sit close to the Fermi level. In FePO4, the soft X-ray absorption and hard X-ray Raman spectroscopy show that the unoccupied Fe-3d states again sit close to the Fermi level. These critical 3d electron state configurations are consistent with the calculations based on modified Becke and Johnson potentials GGA+U (MBJGGA+U) framework, which improves the overall lineshape prediction compared with the conventionally used GGA+U method. The combined experimental and theoretical studies show that the non-rigid electron state reshuffling guarantees the stability of oxygen during the redox reaction throughout the charge and discharge process of LiFePO4 electrodes, leading to the intrinsic safe performance of the electrodes.

  12. Energy

    CERN Document Server

    Foland, Andrew Dean

    2007-01-01

    Energy is the central concept of physics. Unable to be created or destroyed but transformable from one form to another, energy ultimately determines what is and isn''t possible in our universe. This book gives readers an appreciation for the limits of energy and the quantities of energy in the world around them. This fascinating book explores the major forms of energy: kinetic, potential, electrical, chemical, thermal, and nuclear.

  13. Simulations of one- and two-electron systems by Bead-Fourier path integral molecular dynamics

    Science.gov (United States)

    Ivanov, Sergei D.; Lyubartsev, Alexander P.

    2005-07-01

    The Bead-Fourier path integral molecular dynamics technique introduced earlier [S. D. Ivanov, A. P. Lyubartsev, and A. Laaksonen, Phys. Rev. E 67 066710 (2003)] is applied for simulation of electrons in the simplest molecules: molecular hydrogen, helium atom, and their ions. Special attention is paid to the correct description of electrons in the core region of a nucleus. In an attempt to smooth the Coulomb potential at small distances, a recipe is suggested. The simulation results are in excellent agreement with the analytical solution for the "harmonic helium atom", as well as with the vibrational potential of the H2 molecule and He ionization energies. It is demonstrated, that the Bead-Fourier path integral molecular dynamics technique is able to provide the accuracy required for the description of electron structure and chemical bonds in cases when electron exchange effects need not be taken into account.

  14. Role of electrostatic repulsion on colloidal stability of Bacillus halmapalus alpha-amylase

    DEFF Research Database (Denmark)

    Olsen, Søren Nymand; Andersen, Kim Bruno; Randolf, Theodor

    2009-01-01

    The colloidal stability of charged particles in suspension is often controlled by electrostatic repulsion, which can be rationalized in a semi-quantitative way by the DLVO theory. In the current study, we investigate this approach towards understanding irreversible protein aggregation, using Baci...

  15. Slit-Dependent Endocytic Trafficking of the Robo Receptor Is Required for Son of Sevenless Recruitment and Midline Axon Repulsion.

    Directory of Open Access Journals (Sweden)

    Rebecca K Chance

    2015-09-01

    Full Text Available Understanding how axon guidance receptors are activated by their extracellular ligands to regulate growth cone motility is critical to learning how proper wiring is established during development. Roundabout (Robo is one such guidance receptor that mediates repulsion from its ligand Slit in both invertebrates and vertebrates. Here we show that endocytic trafficking of the Robo receptor in response to Slit-binding is necessary for its repulsive signaling output. Dose-dependent genetic interactions and in vitro Robo activation assays support a role for Clathrin-dependent endocytosis, and entry into both the early and late endosomes as positive regulators of Slit-Robo signaling. We identify two conserved motifs in Robo's cytoplasmic domain that are required for its Clathrin-dependent endocytosis and activation in vitro; gain of function and genetic rescue experiments provide strong evidence that these trafficking events are required for Robo repulsive guidance activity in vivo. Our data support a model in which Robo's ligand-dependent internalization from the cell surface to the late endosome is essential for receptor activation and proper repulsive guidance at the midline by allowing recruitment of the downstream effector Son of Sevenless in a spatially constrained endocytic trafficking compartment.

  16. Integrable one-dimensional N-component fermion model with correlated hopping and hard-core repulsion

    Energy Technology Data Exchange (ETDEWEB)

    Yue Ruihong. E-mail: yue@phy.nw.ed.nc; Schlottmann, P. E-mail: schlottm@phy.fsu.edu

    2002-12-30

    The N-component Bariev model for correlated hopping and a hard-core repulsion is shown to be integrable in one dimension. The solution of the model is obtained within the framework of nested Bethe Ansatz. The ground state integral equations for the densities of the rapidities are derived for repulsive and attractive correlations. In zero-field and for a repulsive interaction the spin excitations are gapped and only the charge sector has a Fermi surface. The properties are then those of a one-component Luttinger liquid. The spin-gaps are gradually closed with increasing magnetic field. For an attractive interaction potential charge bound states (generalized non-local Cooper pairs) are formed and the spin excitations are gapped in zero magnetic field. The ground state properties and the critical exponents of correlation functions are discussed for both, repulsive and attractive, potentials. The string hypothesis is invoked to derive the thermodynamic Bethe Ansatz equations. Some special limits of the thermodynamic equations are analyzed, e.g., the weak and strong interaction cases, and the low and high temperature limits.

  17. Slit-Dependent Endocytic Trafficking of the Robo Receptor Is Required for Son of Sevenless Recruitment and Midline Axon Repulsion.

    Science.gov (United States)

    Chance, Rebecca K; Bashaw, Greg J

    2015-09-01

    Understanding how axon guidance receptors are activated by their extracellular ligands to regulate growth cone motility is critical to learning how proper wiring is established during development. Roundabout (Robo) is one such guidance receptor that mediates repulsion from its ligand Slit in both invertebrates and vertebrates. Here we show that endocytic trafficking of the Robo receptor in response to Slit-binding is necessary for its repulsive signaling output. Dose-dependent genetic interactions and in vitro Robo activation assays support a role for Clathrin-dependent endocytosis, and entry into both the early and late endosomes as positive regulators of Slit-Robo signaling. We identify two conserved motifs in Robo's cytoplasmic domain that are required for its Clathrin-dependent endocytosis and activation in vitro; gain of function and genetic rescue experiments provide strong evidence that these trafficking events are required for Robo repulsive guidance activity in vivo. Our data support a model in which Robo's ligand-dependent internalization from the cell surface to the late endosome is essential for receptor activation and proper repulsive guidance at the midline by allowing recruitment of the downstream effector Son of Sevenless in a spatially constrained endocytic trafficking compartment.

  18. Energy

    CERN Document Server

    Robertson, William C

    2002-01-01

    Confounded by kinetic energy? Suspect that teaching about simple machines isn t really so simple? Exasperated by electricity? If you fear the study of energy is beyond you, this entertaining book will do more than introduce you to the topic. It will help you actually understand it. At the book s heart are easy-to-grasp explanations of energy basics work, kinetic energy, potential energy, and the transformation of energy and energy as it relates to simple machines, heat energy, temperature, and heat transfer. Irreverent author Bill Robertson suggests activities that bring the basic concepts of energy to life with common household objects. Each chapter ends with a summary and an applications section that uses practical examples such as roller coasters and home heating systems to explain energy transformations and convection cells. The final chapter brings together key concepts in an easy-to-grasp explanation of how electricity is generated. Energy is the second book in the Stop Faking It! series published by NS...

  19. Long-range repulsive charged colloids in and out of equilibrium

    Science.gov (United States)

    van der Linden, M. N.

    2013-04-01

    The research described in this thesis focusses on the behaviour of charged colloidal particles with long-range repulsive interactions. The experimental model system we used consisted of sterically stabilised charged poly(methyl methacrylate) (PMMA) colloids suspended in cyclohexyl bromide (CHB). In this low-polar solvent very low ionic concentrations can be achieved, resulting in a large Debye screening length (on the order of the particle diameter), i.e. long-range interactions. The pair interaction in these systems is often modelled by the hard-core repulsive Yukawa (or screened Coulomb) potential, which we used for our computer simulations. In Monte Carlo simulations we investigated the effect of size polydispersity on the crystal-fluid transition. We observed a shift to higher volume fraction of the crystal-fluid transition upon increasing the polydispersity. At high polydispersities parts of the higher charged systems that were initially crystalline became amorphous. The amorphous parts had a higher polydispersity than the crystalline parts, indicating the presence of a terminal polydispersity beyond which the homogeneous crystal phase was no longer stable. We investigated the slow dynamics close to the glass transition as a function of the range of the potential, also in simulations. We determined the long-time structural relaxation time and long-time self-diffusion coefficient, which could be well fitted by a power law predicted by mode-coupling theory (MCT) and by the Vogel-Fulcher-Tammann (VFT) equation. In experiments we used confocal microscopy to study the system quantitatively in 3D on a single-particle level. We performed micro-electrophoresis measurements to determine the surface potential and charge of the PMMA particles at a volume fraction around 0.02. The surface potential was roughly independent of the diameter of the particle and was found to be lower for unlocked particles (steric stabiliser adsorbed to surface) than for locked particles

  20. Bipolar outflows as a repulsive gravitational phenomenon——Azimuthally Symmetric Theory of Gravitation(Ⅱ)

    Institute of Scientific and Technical Information of China (English)

    Golden Gadzirayi Nyambuya

    2010-01-01

    This paper is part of a series on the Azimuthally Symmetric Theory of Gravitation(ASTG).This theory is built on Laplace-Poisson's well known equation and it has been shown that the ASTG is capable of explaining,from a purely classical physics standpoint,the precession of the perihelion of solar planets as a consequence of the azimuthal symmetry emerging from the spin of the Sun.This symmetry has and must have an influence on the emergent gravitational field.We show herein that the emergent equations from the ASTG,under some critical conditions determined by the spin,do possess repulsive gravitational fields in the polar regions of the gravitating body in question.This places the ASTG on an interesting pedestal to infer the origins of outflows as a repulsive gravitational phenomenon.Outflows are a ubiquitous phenomenon found in star forming systems and their true origin is a question yet to be settled.Given the current thinking on their origin,the direction that the present paper takes is nothing short of an asymptotic break from conventional wisdom; at the very least,it is a complete paradigm shift because gravitation is not at all associated with this process,but rather it is thought to be an all-attractive force that only tries to squash matter together onto a single point.Additionally,we show that the emergent Azimuthally Symmetric Gravitational Field from the ASTG strongly suggests a solution to the supposed Radiation Problem that is thought to be faced by massive stars in their process of formation.That is,at~8-10 M⊙,radiation from the nascent star is expected to halt the accretion of matter.We show that in-falling material will fall onto the equatorial disk and from there,this material will be channeled onto the forming star via the equatorial plane,thus accretion of mass continues well past the value of~8-10 M⊙,albeit via the disk.Along the equatorial plane,the net force(with the radiation force included)on any material there-on right up to the

  1. Separation of peptides and intact proteins by electrostatic repulsion reversed phase liquid chromatography.

    Science.gov (United States)

    Gritti, Fabrice; Guiochon, Georges

    2014-12-29

    A new brand of BEH-C18 hybrid particles chemically bonded to a leash carrying an amine group permits the implementation of electrostatic repulsive interactions chromatography. Using columns packed with this material, the influence of the concentration of positive charges bonded to the BEH-C18 surface on the overloaded band profiles of a few positively charged peptides and proteins was investigated in the gradient elution mode. Three columns packed with endcapped BEH-C18 particles bonded with three different surface-charge densities (LOW, MEDIUM and HIGH) were used and compared with those provided by a column packed with non-doped, endcapped BEH-C18 particles. The surface concentrations of fixed charges in the LOW, MEDIUM and HIGH columns were estimated at 0.029, 0.050, and 0.064μmol/m(2), for example, about two orders of magnitude smaller than the surface density of bonded C18 chains (2.1μmol/m(2)). Three different mobile phase additives (0.1% v/v of trifluoro-acetic, phosphoric, and formic acid) were used to optimize the purification levels of proteins under different loading conditions. The weak ion-pairing ions (formate and phosphate) generate smaller retention but broader, more fronting band profiles than those eluted with a stronger ion-pairing ion (trifluoroactate). This effect is worse in the presence of fixed charges at the surface of the BEH-C18 particles. This was explained by an enhanced anti-Langmuirian adsorption behavior of the charged proteins in the presence of fixed surface charges. As the protein concentration increases in the bulk, so does the internal ionic strength, the electrostatic repulsive interactions weaken, and retention increases. Band fronting is mostly eliminated by replacing weak ion-pairing acids with TFA with which the adsorption isotherm remains weakly langmuirian. Faster but still complete gradient separation of insulin and myoglobin were achieved with the HIGH column than with the reference neutral column, despite a measurable

  2. Excitation and charge transfer in He/sup +/ + H collisions. A molecular approach including two-electron translation factors

    Energy Technology Data Exchange (ETDEWEB)

    Errea, L.F.; Mendez, L.; Riera, A.

    1983-06-01

    In a previous paper we have pointed out that the common-translation-factor (CTF) method is the only one which, at present, and within the framework of the molecular model of atomic collisions, can be shown to be both convergent and computationally fast, even for many-electron systems. In this Communication we check that this second statement is correct, presenting, for the first time, a molecular calculation involving two-electron translation factors, for He/sup +/ + H collisions. A careful study of the sensitivity of the calculated cross sections to the choice of the CTF is performed, and conclusions on that sensitivity are drawn, for several types of processes.

  3. Effect of repulsive interactions on the rate of doublet formation of colloidal nanoparticles in the presence of convective transport.

    Science.gov (United States)

    Lattuada, Marco; Morbidelli, Massimo

    2011-03-01

    In this work, we have performed a systematic investigation of the effect of electrostatic repulsive interactions on the aggregation rate of colloidal nanoparticles to from doublets in the presence of a convective transport mechanism. The aggregation rate has been computed by solving numerically the Fuchs-Smoluchowski diffusion-convection equation. Two convective transport mechanisms have been considered: extensional flow field and gravity-induced relative sedimentation. A broad range of conditions commonly encountered in the applications of colloidal dispersions has been analyzed. The relative importance of convective to diffusive contributions has been quantified by using the Peclet number Pe. The simulation results indicate that, in the presence of repulsive interactions, the evolution of the aggregation rate as a function of Pe can always be divided into three distinct regimes, no matter which convective mechanism is considered. At low Pe values the rate of aggregation is independent of convection and is dominated by repulsive interactions. At high Pe values, the rate of aggregation is dominated by convection, and independent of repulsive interactions. At intermediate Pe values, a sharp transition between these two regimes occurs. During this transition, which occurs usually over a 10-100-fold increase in Pe values, the aggregation rate can change by several orders of magnitude. The interval of Pe values where this transition occurs depends upon the nature of the convective transport mechanism, as well as on the height and characteristic lengthscale of the repulsive barrier. A simplified model has been proposed that is capable of quantitatively accounting for the simulations results. The obtained results reveal unexpected features of the effect of ionic strength and particle size on the stability of colloidal suspensions under shear or sedimentation, which have relevant consequences in industrial applications.

  4. Repulsive guidance molecule a blockade exerts the immunoregulatory function in DCs stimulated with ABP and LPS.

    Science.gov (United States)

    Xu, Xuxu; Gao, Yan; Zhai, Zhiyong; Zhang, Shuo; Shan, Fengping; Feng, Juan

    2016-08-02

    Repulsive guidance molecule a (RGMa) is an axonal guidance molecule that has recently found to exert function in immune system. This study evaluated the function of RGMa in modulation of dendritic cells (DCs) function stimulated with Achyranthes bidentata polysaccharide (ABP) and lipopolysaccharide (LPS) using a RGMa-neutralizing antibody. Compared with the Control-IgG/ABP and Control-IgG/LPS groups, DCs in the Anti-RGMa/ABP and Anti-RGMa/LPS groups 1) showed small, round cells with a few cell processes and organelles, and many pinocytotic vesicles; 2) had decreased MHC II, CD86, CD80, and CD40 expression; 3) displayed the decreased IL-12p70, IL-1β and TNF-α levels and increased IL-10 secretion; 4) had a high percentage of FITC-dextran uptake; and 5) displayed a reduced ability to drive T cell proliferation and reinforced T cell polarization toward a Th2 cytokine pattern. We conclude that DCs treated with RGMa-neutralizing antibodies present with tolerogenic and immunoregulatory characteristics, which provides new insights into further understanding of the function of RGMa.

  5. Topography of thalamic projections requires attractive and repulsive functions of Netrin-1 in the ventral telencephalon.

    Directory of Open Access Journals (Sweden)

    Ashton W Powell

    2008-05-01

    Full Text Available Recent studies have demonstrated that the topography of thalamocortical (TC axon projections is initiated before they reach the cortex, in the ventral telencephalon (VTel. However, at this point, the molecular mechanisms patterning the topography of TC projections in the VTel remains poorly understood. Here, we show that a long-range, high-rostral to low-caudal gradient of Netrin-1 in the VTel is required in vivo for the topographic sorting of TC axons to distinct cortical domains. We demonstrate that Netrin-1 is a chemoattractant for rostral thalamic axons but functions as a chemorepulsive cue for caudal thalamic axons. In accordance with this model, DCC is expressed in a high-rostromedial to low-caudolateral gradient in the dorsal thalamus (DTh, whereas three Unc5 receptors (Unc5A-C show graded expression in the reverse orientation. Finally, we show that DCC is required for the attraction of rostromedial thalamic axons to the Netrin-1-rich, anterior part of the VTel, whereas DCC and Unc5A/C receptors are required for the repulsion of caudolateral TC axons from the same Netrin-1-rich region of the VTel. Our results demonstrate that a long-range gradient of Netrin-1 acts as a counteracting force from ephrin-A5 to control the topography of TC projections before they enter the cortex.

  6. Pattern formation with repulsive soft-core interactions: Discrete particle dynamics and Dean-Kawasaki equation

    Science.gov (United States)

    Delfau, Jean-Baptiste; Ollivier, Hélène; López, Cristóbal; Blasius, Bernd; Hernández-García, Emilio

    2016-10-01

    Brownian particles interacting via repulsive soft-core potentials can spontaneously aggregate, despite repelling each other, and form periodic crystals of particle clusters. We study this phenomenon in low-dimensional situations (one and two dimensions) at two levels of description: by performing numerical simulations of the discrete particle dynamics and by linear and nonlinear analysis of the corresponding Dean-Kawasaki equation for the macroscopic particle density. Restricting to low dimensions and neglecting fluctuation effects, we gain analytical insight into the mechanisms of the instability leading to clustering which turn out to be the interplay among diffusion, the intracluster forces, and the forces between neighboring clusters. We show that the deterministic part of the Dean-Kawasaki equation provides a good description of the particle dynamics, including width and shape of the clusters and over a wide range of parameters, and analyze with weakly nonlinear techniques the nature of the pattern-forming bifurcation in one and two dimensions. Finally, we briefly discuss the case of attractive forces.

  7. Delocalization effect of the Hubbard repulsion in two dimensions and exact terms

    Science.gov (United States)

    Gulacsi, Zsolt

    2009-03-01

    The physical reasons explaining the delocalization effect of the Hubbard repulsion U leading in 2D to an insulator to metal transition are analyzed. The study is made in exact terms by deducing exact ground states and ground state expectation values of interest based on a positive semidefinite operator technique [1]. First it is shown that always when this effect is observed, U acts on the background of a macroscopic degeneracy present in a multiband type of system. After this step I demonstrate that acting in such conditions, by strongly diminishing the double occupancy, U spreads out the contributions in the ground state wave function, hence strongly increases the one-particle localization length, and consequently extends the one-particle behavior producing conditions for a delocalization effect [2]. [3pt] References: [1] Z. Gulacsi, D. Vollhardt, Phys. Rev. Lett. 91,186401(2003); Z. Gulacsi, A. Kampf, D. Vollhardt, Phys. Rev. Lett. 99,026404(2007). [2] Z. Gulacsi, Phys. Rev. B77,245113(2008).

  8. Chimeralike states in a network of oscillators under attractive and repulsive global coupling

    Science.gov (United States)

    Mishra, Arindam; Hens, Chittaranjan; Bose, Mridul; Roy, Prodyot K.; Dana, Syamal K.

    2015-12-01

    We report chimeralike states in an ensemble of oscillators using a type of global coupling consisting of two components: attractive and repulsive mean-field feedback. We identify the existence of two types of chimeralike states in a bistable Liénard system; in one type, both the coherent and the incoherent populations are in chaotic states (which we refer to as chaos-chaos chimeralike states) and, in another type, the incoherent population is in periodic state while the coherent population has irregular small oscillation. We find a metastable state in a parameter regime of the Liénard system where the coherent and noncoherent states migrate in time from one to another subpopulation. The relative size of the incoherent subpopulation, in the chimeralike states, remains almost stable with increasing size of the network. The generality of the coupling configuration in the origin of the chimeralike states is tested, using a second example of bistable system, the van der Pol-Duffing oscillator where the chimeralike states emerge as weakly chaotic in the coherent subpopulation and chaotic in the incoherent subpopulation. Furthermore, we apply the coupling, in a simplified form, to form a network of the chaotic Rössler system where both the noncoherent and the coherent subpopulations show chaotic dynamics.

  9. First-order phase transitions in repulsive rigid k-mers on two-dimensional lattices

    Science.gov (United States)

    Pasinetti, P. M.; Romá, F.; Ramirez-Pastor, A. J.

    2012-02-01

    In a previous paper [F. Romá, A. J. Ramirez-Pastor, and J. L. Riccardo, Phys. Rev. B 72, 035444 (2005)], the critical behavior of repulsive rigid rods of length k (k-mers) on a square lattice at half coverage has been studied by using Monte Carlo (MC) simulations. The obtained results indicated that (1) the phase transition occurring in the system is a second-order phase transition for all adsorbate sizes k; and (2) the universality class of the transition changes from 2D Ising-type for monomers (k = 1) to an unknown universality class for k ≥ 2. In the present work, we revisit our previous results together with further numerical evidences, resulting from new extensive MC simulations based on an efficient exchange algorithm and using high-performance computational capabilities. In contrast to our previous conclusions (1) and (2), the new numerical calculations clearly support the occurrence of a first-order phase transition for k ≥ 2. In addition, a similar scenario was found for k-mers adsorbed on the triangular lattice at coverage k/(2k+1).

  10. Harmonically trapped attractive and repulsive spin–orbit and Rabi coupled Bose–Einstein condensates

    Science.gov (United States)

    Chiquillo, Emerson

    2017-03-01

    Numerically we investigate the ground state of effective one-dimensional spin–orbit (SO) and Rabi coupled two pseudo-spinor Bose–Einstein condensates (BECs) under the effect of harmonic traps. For both signs of the interaction, density profiles of SO and Rabi coupled BECs in harmonic potentials, which simulate a real experimental situation are obtained. The harmonic trap causes a strong reduction of the multi-peak nature of the condensate and it increases its density. For repulsive interactions, the increase of SO coupling results in an uncompressed less dense condensate and with increased multi-peak nature of the density. The increase of Rabi coupling leads to a density increase with an almost constant number of multi-peaks. For both signs of the interaction and negative values of Rabi coupling, the condensate develops a notch in the central point and it seems to a dark-in-bright soliton. In the case of the attractive nonlinearity, an interesting result is the increase of the collapse threshold under the action of the SO and Rabi couplings.

  11. A review of dynamic stability of repulsive-force maglev suspension systems

    Energy Technology Data Exchange (ETDEWEB)

    Cai, Y.; Rote, D.M.

    1998-07-01

    Vehicle dynamics and the need to satisfy ride quality requirements have long been recognized as crucial to the commercial success of passenger-carrying transportation systems. Design concepts for maglev systems are no exception. Early maglev investigators and designers were well aware of the importance of ride quality and took care to ensure that their designs would meet acceptable ride quality standards. In contrast, the dynamic stability of electrodynamic suspension (EDS) systems, which has obvious implications for system safety and cost as well as for ride quality, has not received nearly as much attention. Because of the well-known under-damped nature of EDS suspension systems and the observation of instabilities in laboratory-scale model systems, it is prudent to develop a better understanding of vehicle stability characteristics. The work reported in this was undertaken with the intention of summarizing information that has been accumulated worldwide and that is relevant to dynamic stability of repulsive-force maglev suspension systems, assimilating that information, and gaining an understanding of the factors that influence that stability. Included in the paper is a discussion and comparison of results acquired from some representative tests of large-scale vehicles on linear test tracks, together with analytical and laboratory-scale investigations of stability and dynamics of EDS systems. This paper will also summarize the R and D activities at Argonne National Laboratory (ANL) since 1991 to study the nature of the forces that are operative in an EDS system and the dynamic stability of such systems.

  12. Twisted toroidal vortex-solitons in inhomogeneous media with repulsive nonlinearity

    CERN Document Server

    Kartashov, Y V; Shnir, Y; Torner, L

    2014-01-01

    Toroidal modes in the form of so-called Hopfions, with two independent winding numbers, a hidden one (twist, s), which characterizes a circular vortex thread embedded into a three-dimensional soliton, and the vorticity around the vertical axis m, appear in many fields, including the field theory, ferromagnetics, and semi- and superconductors. Such topological states are normally generated in multi-component systems, or as trapped quasi-linear modes in toroidal potentials. We uncover that stable solitons with this structure can be created, without any linear potential, in the single-component setting with the strength of repulsive nonlinearity growing fast enough from the center to the periphery, for both steep and smooth modulation profiles. Toroidal modes with s=1 and vorticity m=0,1,2 are produced. They are stable for m1. An approximate analytical solution is obtained for the twisted ring with s=1, m=0. Under the application of an external torque, it rotates like a solid ring. The setting can be implemented...

  13. Long-lived force patterns and deformation waves at repulsive epithelial boundaries

    Science.gov (United States)

    Rodríguez-Franco, Pilar; Brugués, Agustí; Marín-Llauradó, Ariadna; Conte, Vito; Solanas, Guiomar; Batlle, Eduard; Fredberg, Jeffrey J.; Roca-Cusachs, Pere; Sunyer, Raimon; Trepat, Xavier

    2017-10-01

    For an organism to develop and maintain homeostasis, cell types with distinct functions must often be separated by physical boundaries. The formation and maintenance of such boundaries are commonly attributed to mechanisms restricted to the cells lining the boundary. Here we show that, besides these local subcellular mechanisms, the formation and maintenance of tissue boundaries involves long-lived, long-ranged mechanical events. Following contact between two epithelial monolayers expressing, respectively, EphB2 and its ligand ephrinB1, both monolayers exhibit oscillatory patterns of traction forces and intercellular stresses that tend to pull cell-matrix adhesions away from the boundary. With time, monolayers jam, accompanied by the emergence of deformation waves that propagate away from the boundary. This phenomenon is not specific to EphB2/ephrinB1 repulsion but is also present during the formation of boundaries with an inert interface and during fusion of homotypic epithelial layers. Our findings thus unveil a global physical mechanism that sustains tissue separation independently of the biochemical and mechanical features of the local tissue boundary.

  14. Dragon (repulsive guidance molecule b, RGMb) is a novel gene that promotes colorectal cancer growth.

    Science.gov (United States)

    Shi, Ying; Chen, Guo-Bin; Huang, Xiao-Xiao; Xiao, Chuan-Xing; Wang, Huan-Huan; Li, Ye-Sen; Zhang, Jin-Fang; Li, Shao; Xia, Yin; Ren, Jian-Lin; Guleng, Bayasi

    2015-08-21

    Colorectal cancer (CRC) is one of the most commonly diagnosed cancers and a major cause of cancer death. However, the molecular mechanisms underlying CRC initiation, growth and metastasis are poorly understood. Dragon (RGMb), a member of the repulsive guidance molecule (RGM) family, has been recently identified as a co-receptor for bone morphogenetic protein (BMP) signaling, but the role of Dragon in CRC development is undefined. Here, we show that Dragon expression was increased in colon cancer tissues compared to control tissues in CAC mouse model and in human patients. Dragon promoted proliferation of CT26.WT and CMT93 colon cancer cells and accelerated tumor growth in the xenograft mouse model. Dragon's action on colon cancer development was mediated via the BMP4-Smad1/5/8 and Erk1/2 pathways. Therefore, our results have revealed that Dragon is a novel gene that promotes CRC growth through the BMP pathway. Dragon may be exploited as a potential therapeutic target for CRC treatment.

  15. Dragon (repulsive guidance molecule b, RGMb) is a novel gene that promotes colorectal cancer growth

    Science.gov (United States)

    Shi, Ying; Chen, Guo-Bin; Huang, Xiao-Xiao; Xiao, Chuan-Xing; Wang, Huan-Huan; Li, Ye-Sen; Zhang, Jin-Fang; Li, Shao; Xia, Yin; Ren, Jian-Lin; Guleng, Bayasi

    2015-01-01

    Colorectal cancer (CRC) is one of the most commonly diagnosed cancers and a major cause of cancer death. However, the molecular mechanisms underlying CRC initiation, growth and metastasis are poorly understood. Dragon (RGMb), a member of the repulsive guidance molecule (RGM) family, has been recently identified as a co-receptor for bone morphogenetic protein (BMP) signaling, but the role of Dragon in CRC development is undefined. Here, we show that Dragon expression was increased in colon cancer tissues compared to control tissues in CAC mouse model and in human patients. Dragon promoted proliferation of CT26.WT and CMT93 colon cancer cells and accelerated tumor growth in the xenograft mouse model. Dragon's action on colon cancer development was mediated via the BMP4-Smad1/5/8 and Erk1/2 pathways. Therefore, our results have revealed that Dragon is a novel gene that promotes CRC growth through the BMP pathway. Dragon may be exploited as a potential therapeutic target for CRC treatment. PMID:26029998

  16. Dynamical mean field theory of the repulsive BCS+U model

    Energy Technology Data Exchange (ETDEWEB)

    Park, Kwon [School of Physics, Korea Institute for Advanced Study, Seoul 130-722 (Korea, Republic of)], E-mail: kpark@kias.re.kr

    2009-07-15

    The Gutzwiller-projected BCS Hamiltonian is a useful model for high-temperature superconductivity due to its equivalence to the Heisenberg model at half filling and a close connection to the t-J model at moderate doping. In this work, a dynamical mean field theory (DMFT) is developed for the BCS Hamiltonian with d-wave pairing subject to on-site repulsive interaction, U, which we call the BCS+U model. The large-U limit corresponds to the Gutzwiller-projected BCS Hamiltonian. It is shown that the equivalence between the Heisenberg and the Gutzwiller-projected BCS model is a manifestation of a broader duality in the BCS+U model: for any finite U, the local dynamics of the BCS+U model is dual at half filling with respect to the exchange between the hopping parameter, t, and the pairing amplitude, {delta}. It is explicitly demonstrated in our DMFT analysis that the real superconducting gap, determined from the sharp coherence peaks in the local density of states, shows strong renormalization from its bare value as a function of U.

  17. An attraction-repulsion point process model for respiratory syncytial virus infections.

    Science.gov (United States)

    Goldstein, Joshua; Haran, Murali; Simeonov, Ivan; Fricks, John; Chiaromonte, Francesca

    2015-06-01

    How is the progression of a virus influenced by properties intrinsic to individual cells? We address this question by studying the susceptibility of cells infected with two strains of the human respiratory syncytial virus (RSV-A and RSV-B) in an in vitro experiment. Spatial patterns of infected cells give us insight into how local conditions influence susceptibility to the virus. We observe a complicated attraction and repulsion behavior, a tendency for infected cells to lump together or remain apart. We develop a new spatial point process model to describe this behavior. Inference on spatial point processes is difficult because the likelihood functions of these models contain intractable normalizing constants; we adapt an MCMC algorithm called double Metropolis-Hastings to overcome this computational challenge. Our methods are computationally efficient even for large point patterns consisting of over 10,000 points. We illustrate the application of our model and inferential approach to simulated data examples and fit our model to various RSV experiments. Because our model parameters are easy to interpret, we are able to draw meaningful scientific conclusions from the fitted models.

  18. A repulsion mechanism explains magnesium permeation and selectivity in CorA.

    Science.gov (United States)

    Dalmas, Olivier; Sandtner, Walter; Medovoy, David; Frezza, Ludivine; Bezanilla, Francisco; Perozo, Eduardo

    2014-02-25

    Magnesium (Mg(2+)) plays a central role in biology, regulating the activity of many enzymes and stabilizing the structure of key macromolecules. In bacteria, CorA is the primary source of Mg(2+) uptake and is self-regulated by intracellular Mg(2+). Using a gating mutant at the divalent ion binding site, we were able to characterize CorA selectivity and permeation properties to both monovalent and divalent cations under perfused two-electrode voltage clamp. The present data demonstrate that under physiological conditions, CorA is a multioccupancy Mg(2+)-selective channel, fully excluding monovalent cations, and Ca(2+), whereas in absence of Mg(2+), CorA is essentially nonselective, displaying only mild preference against other divalents (Ca(2+) > Mn(2+) > Co(2+) > Mg(2+) > Ni(2)(+)). Selectivity against monovalent cations takes place via Mg(2+) binding at a high-affinity site, formed by the Gly-Met-Asn signature sequence (Gly312 and Asn314) at the extracellular side of the pore. This mechanism is reminiscent of repulsion models proposed for Ca(2+) channel selectivity despite differences in sequence and overall structure.

  19. Three-dimensional electrospun alginate nanofiber mats via tailored charge repulsions.

    Science.gov (United States)

    Bonino, Christopher A; Efimenko, Kirill; Jeong, Sung In; Krebs, Melissa D; Alsberg, Eben; Khan, Saad A

    2012-06-25

    The formation of 3D electrospun mat structures from alginate-polyethylene oxide (PEO) solution blends is reported. These unique architectures expand the capabilities of traditional electrospun mats for applications such as regenerative medicine, where a scaffold can help to promote tissue growth in three dimensions. The mat structures extend off the surface of the flat collector plate without the need of any modifications in the electrospinning apparatus, are self-supported when the electric field is removed, and are composed of bundles of nanofibers. A mechanism for the unique formations is proposed, based on the fiber-fiber repulsions from surface charges on the negatively charged alginate. Furthermore, the role of the electric field in the distribution of alginate within the nanofibers is discussed. X-ray photoelectron spectroscopy is used to analyze the surface composition of the electrospun nanofiber mats and the data is related to cast films made in the absence of the electric field. Further techniques to tailor the 3D architecture and nanofiber morphology by changing the surface tension and relative humidity are also discussed.

  20. Hyperon-mixed neutron star with universal many-body repulsion

    Energy Technology Data Exchange (ETDEWEB)

    Yamamoto, Y. [Institute for Physical and Chemical Research (RIKEN), Nishina Center for Accelerator-Based Science, Wako, Saitama (Japan); Furumoto, T. [Ichinoseki College, National Institute of Technology, Ichinoseki, Iwate (Japan); Yasutake, N. [Chiba Institute of Technology, Department of Physics, Chiba (Japan); Rijken, T.A. [University of Nijmegen, IMAPP, Nijmegen (Netherlands)

    2016-02-15

    Neutron stars with large masses ∝ 2M {sub CircleDot} require the hard stiffness of equation of state (EoS) of neutron-star matter. On the other hand, hyperon mixing brings about remarkable softening of EoS. In order to solve this problem, a multi-pomeron exchange potential (MPP) is introduced as a model for the universal many-body repulsion in baryonic systems on the basis of the Extended Soft Core (ESC) baryon-baryon interaction. The strength of MPP is determined by analyzing the nucleus-nucleus scattering with the G -matrix folding model. The interactions in ΛN, ΣN and ΞN channels are shown to be consistent with experimental indications. The EoS in neutron-star matter with hyperon mixing is obtained from ESC in addition of MPP, and mass-radius relations of neutron stars are derived. The maximum mass is shown to reach 2M {sub CircleDot} even in the case of including hyperon mixing on the basis of model-parameters determined by terrestrial experiments. (orig.)

  1. Spectroscopic Studies of a Water-soluble Derivative of Hypocrellin A and Its One- and Two-Electron Reduction Products

    Institute of Scientific and Technical Information of China (English)

    胡义镇; 安静仪; 蒋丽金

    1994-01-01

    In this study the spectroscopic characteristics of a water-soluble derivative of hypocrellin A (HA), 14-dehydroxy-15-deacetyl-hypocrellin A-13-sulfonate(13-SO3Na-DDHA),and its one- and two-electron reduction products have been investigated. From the changes in absorbance with pH it was observed that the two phenolic hydroxy groups at C-3 and C-10 positions of 13-SO3Na-DDHA or HA dissociated stepwise with increase of pH values. The pKa values for 13-SO3Na-DDHA and HA were determined using an effective method established in this study. Attempts were also made to use absorption and ESR spectroscopies to study the photoreduction of 13-SO3Na-DDHA. It was found that 13-SO3Na-DDHA was directly reduced to its two-electron reduction product in buffered aqueous solution (pH 7. 7). However, in DMF-buffer (1 :1/ v : v,pH 7. 7), it proceeded with one-electron reduction to generate its semiquinone radical anions. The semiquinone radical anions decayed according to second-order kinetics. indicating that the terminatio

  2. Assessment of triton potential energy

    CERN Document Server

    Friar, J L

    1996-01-01

    An assessment is made of the dominant features contributing to the triton potential energy, with the objective of understanding qualitatively their origins and sensitivities. Relativistic effects, short-range repulsion, and OPEP dominance are discussed. A determination of the importance of various regions of nucleon-nucleon separation is made numerically.

  3. Assessment of Triton Potential Energy

    Science.gov (United States)

    Friar, J. L.; Payne, G. L.

    1995-12-01

    An assessment is made of the dominant features contributing to the triton potential energy, with the objective of understanding qualitatively their origins and sensitivities. Relativistic effects, short-range repulsion, and OPEP dominance are discussed. A determination of the importance of various regions of nucleon-nucleon separation is made numerically.

  4. Energy

    Science.gov (United States)

    2003-01-01

    Canada, Britain, and Spain. We found that the energy industry is not in crisis ; however, U.S. government policies, laws, dollars, and even public...CEIMAT (Centro de Investagaciones Energeticas , Medioambeintales y Tecnologicas) Research and development Page 3 of 28ENERGY 8/10/04http://www.ndu.edu...meet an emerging national crisis (war), emergency (natural disaster), or major impact event (Y2K). Certain resources are generally critical to the

  5. Spatiotemporal expression of repulsive guidance molecules (RGMs and their receptor neogenin in the mouse brain.

    Directory of Open Access Journals (Sweden)

    Dianne M A van den Heuvel

    Full Text Available Neogenin has been implicated in a variety of developmental processes such as neurogenesis, neuronal differentiation, apoptosis, migration and axon guidance. Binding of repulsive guidance molecules (RGMs to Neogenin inhibits axon outgrowth of different neuronal populations. This effect requires Neogenin to interact with co-receptors of the uncoordinated locomotion-5 (Unc5 family to activate downstream Rho signaling. Although previous studies have reported RGM, Neogenin, and/or Unc5 expression, a systematic comparison of RGM and Neogenin expression in the developing nervous system is lacking, especially at later developmental stages. Furthermore, information on RGM and Neogenin expression at the protein level is limited. To fill this void and to gain further insight into the role of RGM-Neogenin signaling during mouse neural development, we studied the expression of RGMa, RGMb, Neogenin and Unc5A-D using in situ hybridization, immunohistochemistry and RGMa section binding. Expression patterns in the primary olfactory system, cortex, hippocampus, habenula, and cerebellum were studied in more detail. Characteristic cell layer-specific expression patterns were detected for RGMa, RGMb, Neogenin and Unc5A-D. Furthermore, strong expression of RGMa, RGMb and Neogenin protein was found on several major axon tracts such as the primary olfactory projections, anterior commissure and fasciculus retroflexus. These data not only hint at a role for RGM-Neogenin signaling during the development of different neuronal systems, but also suggest that Neogenin partners with different Unc5 family members in different systems. Overall, the results presented here will serve as a framework for further dissection of the role of RGM-Neogenin signaling during neural development.

  6. Repulsive particles under a general external potential: Thermodynamics by neglecting thermal noise

    Science.gov (United States)

    Ribeiro, Mauricio S.; Nobre, Fernando D.

    2016-08-01

    A recent proposal of an effective temperature θ , conjugated to a generalized entropy sq, typical of nonextensive statistical mechanics, has led to a consistent thermodynamic framework in the case q =2 . The proposal was explored for repulsively interacting vortices, currently used for modeling type-II superconductors. In these systems, the variable θ presents values much higher than those of typical room temperatures T , so that the thermal noise can be neglected (T /θ ≃0 ). The whole procedure was developed for an equilibrium state obtained after a sufficiently long-time evolution, associated with a nonlinear Fokker-Planck equation and approached due to a confining external harmonic potential, ϕ (x ) =α x2/2 (α >0 ). Herein, the thermodynamic framework is extended to a quite general confining potential, namely ϕ (x ) =α|x | z/z (z >1 ). It is shown that the main results of the previous analyses hold for any z >1 : (i) The definition of the effective temperature θ conjugated to the entropy s2. (ii) The construction of a Carnot cycle, whose efficiency is shown to be η =1 -(θ2/θ1) , where θ1 and θ2 are the effective temperatures associated with two isothermal transformations, with θ1>θ2 . The special character of the Carnot cycle is indicated by analyzing another cycle that presents an efficiency depending on z . (iii) Applying Legendre transformations for a distinct pair of variables, different thermodynamic potentials are obtained, and furthermore, Maxwell relations and response functions are derived. The present approach shows a consistent thermodynamic framework, suggesting that these results should hold for a general confining potential ϕ (x ) , increasing the possibility of experimental verifications.

  7. Expression of the repulsive SLIT/ROBO pathway in the human endometrium and Fallopian tube.

    Science.gov (United States)

    Duncan, W C; McDonald, S E; Dickinson, R E; Shaw, J L V; Lourenco, P C; Wheelhouse, N; Lee, K-F; Critchley, H O D; Horne, A W

    2010-12-01

    We investigated whether the repulsive SLIT/ROBO pathway is expressed in the endometrium and is negatively regulated during implantation. We also examined whether deficient expression in the Fallopian tube (FT) may predispose to ectopic pregnancy (EP). Endometrium (n = 21) and FT (n = 17) were collected across the menstrual cycle from fertile women with regular cycles. Decidualized endometrium (n = 6) was obtained from women undergoing termination, and FT (n = 6) was obtained from women with EP. SLIT/ROBO expression was quantified by reverse transcription-PCR and protein localized by immunohistochemistry. The regulation of SLIT/ROBO expression in vitro, by sex steroids and hCG, was assessed in endometrial (hTERT-EEpC) epithelial cells, and the effects of Chlamydia trachomatis infection and smoking were studied in oviductal (OE-E6/E7) epithelial cells. Endometrial SLIT3 was highest in the mid-secretory phase (P = 0.0003) and SLIT1,2 and ROBO1 showed a similar trend. ROBO2 was highest in proliferative phase (P = 0.027) and ROBO3,4 showed a similar trend. SLIT2,3 and ROBO1, 4 were lower in decidua compared with mid-secretory endometrium (P ROBOs, excepting ROBO2, were expressed in FT but there were no differences across the cycle or in EP. SLIT/ROBO proteins were localized to endometrial and FT epithelium. Treatment of hTERT-EEpC with a combination of estradiol and medroxyprogesterone acetate inhibited ROBO1 expression (P ROBO interaction during normal development and pregnancy but that it may not be important in the aetiology of EP.

  8. Pd(II)-catalyzed cascade Wacker-Heck reaction: chemoselective coupling of two electron-deficient reactants.

    Science.gov (United States)

    Silva, Franck; Reiter, Maud; Mills-Webb, Rebecca; Sawicki, Marcin; Klär, Daniel; Bensel, Nicolas; Wagner, Alain; Gouverneur, Véronique

    2006-10-27

    A novel palladium(II)-catalyzed oxy-carbopalladation process was developed allowing for the orchestrated union of hydroxy ynones with ethyl acrylate, two electron-deficient reactants. With beta-hydroxy ynones, this cascade Wacker-Heck process gave access to highly functionalized tri- or tetrasubstituted dihydropyranones featuring an unusual dienic system. For diastereomerically pure and for enantioenriched beta-hydroxyynones, these reactions proceed without affecting the stereochemical integrity of the existing stereocenters. In addition, tetrasubstituted furanones can be prepared when alpha-hydroxyynones and ethyl acrylate are used as starting materials. The dihydropyranones and furanones obtained upon cyclization are novel compounds, but structurally related carbohydrate derivatives featuring a similar dienic system have been used as starting materials for the construction of polyannulated products, suggesting that these cascade Pd(II)-mediated oxidative heterocyclizations are of value for various synthetic applications.

  9. Modern methods for calculations of photoionization and electron impact ionization of two-electron atoms and molecules

    CERN Document Server

    Serov, Vladislav V; Sergeeva, Tatiana A; Vinitsky, Sergue I

    2012-01-01

    A review of some recently developed methods of calculating multiple differential cross-sections of photoionization and electron impactionization of atoms and molecules having two active electrons is presented. The methods imply original approaches to calculating three-particle Coulomb wave functions. The external complex scaling method and the formalism of the Schroedinger equation with a source in the right-hand side are considered. Efficiency of the time-dependent approaches to the scattering problem, such as the paraxial approximation and the time-dependent scaling, is demonstrated. An original numerical method elaborated by the authors for solving the 6D Schroedinger equation for an atom with two active electrons, based on the Chang-Fano transformation and the discrete variable representation, is formulated. Basing on numerical simulations, the threshold behavior of angular distributions of two-electron photoionization of the negative hydrogen ion and helium atom, and multiple differential cross-sections ...

  10. [Cu13 {S2 CN(n) Bu2 }6 (acetylide)4 ](+) : A Two-Electron Superatom.

    Science.gov (United States)

    Chakrahari, Kiran Kumarvarma; Liao, Jian-Hong; Kahlal, Samia; Liu, Yu-Chiao; Chiang, Ming-Hsi; Saillard, Jean-Yves; Liu, C W

    2016-11-14

    The first structurally characterized copper cluster with a Cu13 centered cuboctahedral arrangement, a model of the bulk copper fcc structure, was observed in [Cu13 (S2 CN(n) Bu2 )6 (C≡CR)4 ](PF6 ) (R=C(O)OMe, C6 H4 F) nanoclusters. Four of the eight triangular faces of the cuboctahedron are capped by acetylide groups in μ3  fashion, and each of the six square faces is bridged by a dithiolate ligand in μ2 ,μ2 fashion, which leads to a truncated tetrahedron of twelve sulfur atoms. DFT calculations are fully consistent with the description of these Cu13 clusters as two-electron superatoms, that is, a [Cu13 ](11+) core passivated by ten monoanionic ligands, with an a1 HOMO containing two 1S jellium electrons.

  11. Role of two-electron processes in the excitation-ionization of lithium atoms by fast ion impact

    CERN Document Server

    Kirchner, T; Gulyás, L

    2015-01-01

    We study excitation and ionization in the 1.5 MeV/amu O$^{8+}$-Li collision system, which was the subject of a recent reaction-microscope-type experiment [Fischer \\textit{et al.}, Phys. Rev. Lett. \\textbf{109}, 113202 (2012)]. Starting from an independent-electron model based on determinantal wave functions and using single-electron basis generator method and continuum distorted-wave with eikonal initial-state calculations we show that pure single ionization of a lithium $K$-shell electron is too weak a process to explain the measured single differential cross section. Rather, our analysis suggests that two-electron excitation-ionization processes occur and have to be taken into account when comparing with the data. Good agreement is obtained only if we replace the independent-electron calculation by an independent-event model for one of the excitation-ionization processes and also take a shake-off process into account.

  12. Performing Hong-Ou-Mandel-type numerical experiments with repulsive condensates: The case of dark and dark-bright solitons

    Science.gov (United States)

    Sun, Zhi-Yuan; Kevrekidis, Panayotis G.; Krüger, Peter

    2016-12-01

    The Hong-Ou-Mandel experiment leads indistinguishable photons simultaneously reaching a 50:50 beam splitter to emerge on the same port through a two-photon interference. Motivated by this phenomenon, we consider numerical experiments of the same flavor for classical wave objects in the setting of repulsive condensates. We examine dark solitons interacting with a repulsive barrier, a case in which we find no significant asymmetries in the emerging waves after the collision, presumably due to their topological nature. We also consider case examples of two-component systems, where the dark solitons trap a bright structure in the second component (dark-bright solitary waves). For these, pronounced asymmetries upon collision are possible for the nontopological bright component. We also show an example of a similar phenomenology for ring dark-bright structures in two dimensions.

  13. Compact two-electron wave function for bond dissociation and Van der Waals interactions: A natural amplitude assessment

    Energy Technology Data Exchange (ETDEWEB)

    Giesbertz, Klaas J. H. [Theoretical Chemistry, Faculty of Exact Sciences, VU University, De Boelelaan 1083, 1081 HV Amsterdam (Netherlands); Leeuwen, Robert van [Department of Physics, Nanoscience Center, University of Jyväskylä, P.O. Box 35, 40014 Jyväskylä, Survontie 9, Jyväskylä (Finland)

    2014-05-14

    Electron correlations in molecules can be divided in short range dynamical correlations, long range Van der Waals type interactions, and near degeneracy static correlations. In this work, we analyze for a one-dimensional model of a two-electron system how these three types of correlations can be incorporated in a simple wave function of restricted functional form consisting of an orbital product multiplied by a single correlation function f (r{sub 12}) depending on the interelectronic distance r{sub 12}. Since the three types of correlations mentioned lead to different signatures in terms of the natural orbital (NO) amplitudes in two-electron systems, we make an analysis of the wave function in terms of the NO amplitudes for a model system of a diatomic molecule. In our numerical implementation, we fully optimize the orbitals and the correlation function on a spatial grid without restrictions on their functional form. Due to this particular form of the wave function, we can prove that none of the amplitudes vanishes and moreover that it displays a distinct sign pattern and a series of avoided crossings as a function of the bond distance in agreement with the exact solution. This shows that the wave function ansatz correctly incorporates the long range Van der Waals interactions. We further show that the approximate wave function gives an excellent binding curve and is able to describe static correlations. We show that in order to do this the correlation function f (r{sub 12}) needs to diverge for large r{sub 12} at large internuclear distances while for shorter bond distances it increases as a function of r{sub 12} to a maximum value after which it decays exponentially. We further give a physical interpretation of this behavior.

  14. Efimov Superchemistry:Quantum Dynamical Theory for Coherent Atom-Trimer Conversion in a Repulsive Atomic Bose-Einstein Condensate

    Institute of Scientific and Technical Information of China (English)

    JING Hui; GENG Zhen-Duo

    2008-01-01

    @@ We show that by making a generalized atom-molecule dark state,coherent creation of triatomic molecules can be enhanced in a repulsive atomic Bose-Einstein condensate.The dynamics of heteronuclear trimer creation is significantJy different from the homonuclear case and further enhancement can be realized by controlling its chemical reaction channels,The possibility of manipulating atom-trimer conversion provides an appealing research area for current coherent matter-wave optics.

  15. RESEARCH NOTE WCA repulsive and attractive contributions to the thermodynamic properties at the vapour-liquid equilibrium

    Science.gov (United States)

    Cuadros, F.; Mulero, A.; Faundez, C. A.

    The Lennard-Jones attractive and repulsive contributions of intermolecular forces (as separated in the Weeks-Chandler-Andersen (WCA) theory) to the pressure and chemical potential of coexisting vapour and liquid phases are obtained by using an equation of state recently proposed by us. Some comments are given about the computer simulation results obtained by Plackov and Sadus (1997, Fluid Phase Equilib., 134, 77) using the McQuarrie-Katz separation of the intermolecular potential.

  16. Antagonistic effects of nearest-neighbor repulsion on the superconducting pairing dynamics in the doped Mott insulator regime

    Science.gov (United States)

    Reymbaut, A.; Charlebois, M.; Asiani, M. Fellous; Fratino, L.; Sémon, P.; Sordi, G.; Tremblay, A.-M. S.

    2016-10-01

    The nearest-neighbor superexchange-mediated mechanism for dx2-y2 superconductivity in the one-band Hubbard model faces the challenge that nearest-neighbor Coulomb repulsion can be larger than superexchange. To answer this question, we use cellular dynamical mean-field theory (CDMFT) with a continuous-time quantum Monte Carlo solver to determine the superconducting phase diagram as a function of temperature and doping for on-site repulsion U =9 t and nearest-neighbor repulsion V =0 ,2 t ,4 t . In the underdoped regime, V increases the CDMFT superconducting transition temperature Tcd even though it decreases the superconducting order parameter at low temperature for all dopings. However, in the overdoped regime V decreases Tcd. We gain insight into these paradoxical results through a detailed study of the frequency dependence of the anomalous spectral function, extracted at finite temperature via the MaxEntAux method for analytic continuation. A systematic study of dynamical positive and negative contributions to pairing reveals that even though V has a high-frequency depairing contribution, it also has a low frequency pairing contribution since it can reinforce superexchange through J =4 t2/(U -V ) . Retardation is thus crucial to understanding pairing in doped Mott insulators, as suggested by previous zero-temperature studies. We also comment on the tendency to charge order for large V and on the persistence of d -wave superconductivity over extended-s or s +d wave.

  17. Operating characteristics of superconducting fault current limiter using 24kV vacuum interrupter driven by electromagnetic repulsion switch

    Energy Technology Data Exchange (ETDEWEB)

    Endo, M; Hori, T; Koyama, K; Kaiho, K; Yanabu, S [Tokyo Denki University, 2-2 Kandanishiki-chou Chiyoda-ku Tokyo 101-8457 (Japan); Yamaguchi, I; Arai, K [National Institute of Advanced Industrial Science and Technology(AIST), 1-1-1 Umezono, Tsukuba-shi, Ibaraki 305-8565 (Japan)], E-mail: yanabu@e.dendai.ac.jp

    2008-02-01

    Using a high temperature superconductor, we constructed and tested a model Superconducting Fault Current Limiter (SFCL). SFCL which has a vacuum interrupter with electromagnetic repulsion mechanism. We set out to construct high voltage class SFCL. We produced the electromagnetic repulsion switch equipped with a 24kV vacuum interrupter(VI). There are problems that opening speed becomes late. Because the larger vacuum interrupter the heavier weight of its contact. For this reason, the current which flows in a superconductor may be unable to be interrupted within a half cycles of current. In order to solve this problem, it is necessary to change the design of the coil connected in parallel and to strengthen the electromagnetic repulsion force at the time of opening the vacuum interrupter. Then, the design of the coil was changed, and in order to examine whether the problem is solvable, the current limiting test was conducted. We examined current limiting test using 4 series and 2 parallel-connected YBCO thin films. We used 12-centimeter-long YBCO thin film. The parallel resistance (0.1{omega}) is connected with each YBCO thin film. As a result, we succeed in interrupting the current of superconductor within a half cycle of it. Furthermore, series and parallel-connected YBCO thin film could limit without failure.

  18. Measurement of repulsive force of high Tc materials due to Meissner effect and its two dimensional distribution

    Science.gov (United States)

    Ishigaki, H.; Itoh, M.; Hida, A.; Endo, H.; Oya, T.

    1991-03-01

    As a basic study for magnetic bearings using high-Tc superconductors, evaluations of the materials were conducted. These evaluations included measurements of the repulsive force and lateral restoring force of various kinds of YBCO pellets. Pure air, which was supplied in the process of fabrication, and the presence of Ag in YBCO showed evidence of the effects of increasing the repulsive force. The lateral restoring force which was observed in the lateral displacement of a levitated permanent magnet over YBCO pellets was also affected by pure air and the presence of Ag. A new measuring instrument for magnetic fields was developed by using a highly sensitive force sensor. Because this instrument has the capability of measuring the repulsive force due to the Meissner effect, it was used for evaluating the two-dimensional distribution of superconducting properties. Results show that the pellets had nonuniform superconducting properties. The two-dimensional distribution of residual flux density on the pellets which had been cooled in a magnetic field (field cooling) was also observed by means of the instrument. The mechanism for generating lateral force is discussed in relation to the distribution.

  19. Tuning cell adhesion by direct nanostructuring silicon into cell repulsive/adhesive patterns

    Energy Technology Data Exchange (ETDEWEB)

    Premnath, Priyatha, E-mail: priyatha.premnath@ryerson.ca [Micro/Nanofabrication Laboratory, Department of Mechanical and Industrial Engineering, Ryerson University, 350 Victoria Street, Toronto, ON, Canada M5B 2K3 (Canada); Tavangar, Amirhossein, E-mail: atavanga@ryerson.ca [Micro/Nanofabrication Laboratory, Department of Mechanical and Industrial Engineering, Ryerson University, 350 Victoria Street, Toronto, ON, Canada M5B 2K3 (Canada); Tan, Bo, E-mail: tanbo@ryerson.ca [Nanocharacterization Laboratory, Department of Aerospace Engineering, Ryerson University, 350 Victoria Street, Toronto, ON, Canada M5B 2K3 (Canada); Venkatakrishnan, Krishnan, E-mail: venkat@ryerson.ca [Micro/Nanofabrication Laboratory, Department of Mechanical and Industrial Engineering, Ryerson University, 350 Victoria Street, Toronto, ON, Canada M5B 2K3 (Canada)

    2015-09-10

    Developing platforms that allow tuning cell functionality through incorporating physical, chemical, or mechanical cues onto the material surfaces is one of the key challenges in research in the field of biomaterials. In this respect, various approaches have been proposed and numerous structures have been developed on a variety of materials. Most of these approaches, however, demand a multistep process or post-chemical treatment. Therefore, a simple approach would be desirable to develop bio-functionalized platforms for effectively modulating cell adhesion and consequently programming cell functionality without requiring any chemical or biological surface treatment. This study introduces a versatile yet simple laser approach to structure silicon (Si) chips into cytophobic/cytophilic patterns in order to modulate cell adhesion and proliferation. These patterns are fabricated on platforms through direct laser processing of Si substrates, which renders a desired computer-generated configuration into patterns. We investigate the morphology, chemistry, and wettability of the platform surfaces. Subsequently, we study the functionality of the fabricated platforms on modulating cervical cancer cells (HeLa) behaviour. The results from in vitro studies suggest that the nanostructures efficiently repel HeLa cells and drive them to migrate onto untreated sites. The study of the morphology of the cells reveals that cells evade the cytophobic area by bending and changing direction. Additionally, cell patterning, cell directionality, cell channelling, and cell trapping are achieved by developing different platforms with specific patterns. The flexibility and controllability of this approach to effectively structure Si substrates to cell-repulsive and cell-adhesive patterns offer perceptible outlook for developing bio-functionalized platforms for a variety of biomedical devices. Moreover, this approach could pave the way for developing anti-cancer platforms that selectively repel

  20. FAD semiquinone stability regulates single- and two-electron reduction of quinones by Anabaena PCC7119 ferredoxin:NADP+ reductase and its Glu301Ala mutant.

    Science.gov (United States)

    Anusevicius, Zilvinas; Miseviciene, Lina; Medina, Milagros; Martinez-Julvez, Marta; Gomez-Moreno, Carlos; Cenas, Narimantas

    2005-05-15

    Flavoenzymes may reduce quinones in a single-electron, mixed single- and two-electron, and two-electron way. The mechanisms of two-electron reduction of quinones are insufficiently understood. To get an insight into the role of flavin semiquinone stability in the regulation of single- vs. two-electron reduction of quinones, we studied the reactions of wild type Anabaena ferredoxin:NADP(+)reductase (FNR) with 48% FAD semiquinone (FADH*) stabilized at the equilibrium (pH 7.0), and its Glu301Ala mutant (8% FADH* at the equilibrium). We found that Glu301Ala substitution does not change the quinone substrate specificity of FNR. However, it confers the mixed single- and two-electron mechanism of quinone reduction (50% single-electron flux), whereas the wild type FNR reduces quinones in a single-electron way. During the oxidation of fully reduced wild type FNR by tetramethyl-1,4-benzoquinone, the first electron transfer (formation of FADH*) is about 40 times faster than the second one (oxidation of FADH*). In contrast, the first and second electron transfer proceeded at similar rates in Glu301Ala FNR. Thus, the change in the quinone reduction mechanism may be explained by the relative increase in the rate of second electron transfer. This enabled us to propose the unified scheme of single-, two- and mixed single- and two-electron reduction of quinones by flavoenzymes with the central role of the stability of flavin/quinone ion-radical pair.

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

    Energy Technology Data Exchange (ETDEWEB)

    Lobayan, Rosana M., E-mail: rmlb@exa.unne.edu.ar [Departamento de Física, Facultad de Ciencias Exactas, Naturales y Agrimensura, Universidad Nacional del Nordeste, 3400, Corrientes (Argentina); Bochicchio, Roberto C., E-mail: rboc@df.uba.ar [Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, and IFIBA, CONICET, Ciudad Universitaria, 1428, Buenos Aires (Argentina)

    2014-05-07

    Two-electron three-center bonding interactions in organic ions like methonium (CH{sub 5}{sup +}), ethonium (C{sub 2}H{sub 7}{sup +}), and protonated alkanes n−C{sub 4}H{sub 11}{sup +} isomers (butonium cations) are described and characterized within the theoretical framework of the topological analysis of the electron density decomposition into its effectively paired and unpaired contributions. These interactions manifest in some of this type of systems as a concentration of unpaired electron cloud around the bond paths, in contrast to the well known paradigmatic boron hydrids in which it is not only concentrated close to the atomic nucleus and the bond paths but out of them and over the region defined by the involved atoms as a whole. This result permits to propose an attempt of classification for these interactions based in such manifestations. In the first type, it is called as interactions through bonds and in the second type as interactions through space type.

  2. Ion-acoustic Gardner Solitons in electron-positron-ion plasma with two-electron temperature distributions

    Science.gov (United States)

    Rehman, Momin A.; Mishra, M. K.

    2016-01-01

    The ion-acoustic solitons in collisionless plasma consisting of warm adiabatic ions, isothermal positrons, and two temperature distribution of electrons have been studied. Using reductive perturbation method, Korteweg-de Vries (K-dV), the modified K-dV (m-KdV), and Gardner equations are derived for the system. The soliton solution of the Gardner equation is discussed in detail. It is found that for a given set of parameter values, there exists a critical value of β=Tc/Th, (ratio of cold to hot electron temperature) below which only rarefactive KdV solitons exist and above it compressive KdV solitons exist. At the critical value of β, both compressive and rarefactive m-KdV solitons co-exist. We have also investigated the soliton in the parametric regime where the KdV equation is not valid to study soliton solution. In this region, it is found that below the critical concentration the system supports rarefactive Gardner solitons and above it compressive Gardner solitons are found. The effects of temperature ratio of two-electron species, cold electron concentration, positron concentration on the characteristics of solitons are also discussed.

  3. Strong-field absorption and emission of radiation in two-electron systems calculated with time-dependent natural orbitals

    CERN Document Server

    Brics, M; Bauer, D

    2016-01-01

    Recently introduced time-dependent renormalized-natural-orbital theory (TDRNOT) is based on the equations of motion for the so-called natural orbitals, i.e., the eigenfunctions of the one-body reduced density matrix. Exact TDRNOT can be formulated for any time-dependent two-electron system in either spin configuration. In this paper, the method is tested against high-order harmonic generation (HHG) and Fano profiles in absorption spectra with the help of a numerically exactly solvable one-dimensional model He atom, starting from the spin-singlet ground state. Such benchmarks are challenging because Fano profiles originate from transitions involving autoionizing states, and HHG is a strong-field phenomenon well beyond linear response. TDRNOT with just one natural orbital per spin in the helium spin-singlet case is equivalent to time-dependent Hartree-Fock or time-dependent density functional theory (TDDFT) in exact exchange-only approximation. It is not unexpected that TDDFT fails in reproducing Fano profiles ...

  4. Time-dependent reduced density matrix functional theory applied to laser-driven, correlated two-electron dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Brics, Martins; Kapoor, Varun; Bauer, Dieter [Institut fuer Physik, Universitaet Rostock, 18051 Rostock (Germany)

    2013-07-01

    Time-dependent density functional theory (TDDFT) with known and practicable exchange-correlation potentials does not capture highly correlated electron dynamics such as single-photon double ionization, autoionization, or nonsequential ionization. Time-dependent reduced density matrix functional theory (TDRDMFT) may remedy these problems. The key ingredients in TDRDMFT are the natural orbitals (NOs), i.e., the eigenfunctions of the one-body reduced density matrix (1-RDM), and the occupation numbers (OCs), i.e., the respective eigenvalues. The two-body reduced density matrix (2-RDM) is then expanded in NOs, and equations of motion for the NOs can be derived. If the expansion coefficients of the 2-RDM were known exactly, the problem at hand would be solved. In practice, approximations have to be made. We study the prospects of TDRDMFT following a top-down approach. We solve the exact two-electron time-dependent Schroedinger equation for a model Helium atom in intense laser fields in order to study highly correlated phenomena such as the population of autoionizing states or single-photon double ionization. From the exact wave function we calculate the exact NOs, OCs, the exact expansion coefficients of the 2-RDM, and the exact potentials in the equations of motion. In that way we can identify how many NOs and which level of approximations are necessary to capture such phenomena.

  5. A Local Approximation of Fundamental Measure Theory Incorporated into Three Dimensional Poisson-Nernst-Planck Equations to Account for Hard Sphere Repulsion Among Ions

    Science.gov (United States)

    Qiao, Yu; Liu, Xuejiao; Chen, Minxin; Lu, Benzhuo

    2016-04-01

    The hard sphere repulsion among ions can be considered in the Poisson-Nernst-Planck (PNP) equations by combining the fundamental measure theory (FMT). To reduce the nonlocal computational complexity in 3D simulation of biological systems, a local approximation of FMT is derived, which forms a local hard sphere PNP (LHSPNP) model. In the derivation, the excess chemical potential from hard sphere repulsion is obtained with the FMT and has six integration components. For the integrands and weighted densities in each component, Taylor expansions are performed and the lowest order approximations are taken, which result in the final local hard sphere (LHS) excess chemical potential with four components. By plugging the LHS excess chemical potential into the ionic flux expression in the Nernst-Planck equation, the three dimensional LHSPNP is obtained. It is interestingly found that the essential part of free energy term of the previous size modified model (Borukhov et al. in Phys Rev Lett 79:435-438, 1997; Kilic et al. in Phys Rev E 75:021502, 2007; Lu and Zhou in Biophys J 100:2475-2485, 2011; Liu and Eisenberg in J Chem Phys 141:22D532, 2014) has a very similar form to one term of the LHS model, but LHSPNP has more additional terms accounting for size effects. Equation of state for one component homogeneous fluid is studied for the local hard sphere approximation of FMT and is proved to be exact for the first two virial coefficients, while the previous size modified model only presents the first virial coefficient accurately. To investigate the effects of LHS model and the competitions among different counterion species, numerical experiments are performed for the traditional PNP model, the LHSPNP model, the previous size modified PNP (SMPNP) model and the Monte Carlo simulation. It's observed that in steady state the LHSPNP results are quite different from the PNP results, but are close to the SMPNP results under a wide range of boundary conditions. Besides, in both

  6. Approaching the nucleon-nucleon short-range repulsive core via the 4He(e,e'pN) triple coincidence reaction

    CERN Document Server

    Muangma, I Korover N; Shneor, R; Sulkosky, V; Kelleher, A; Gilad, S; Higinbotham, D W; Watson, E Piasetzky J; Wood, S; Rakhman, Abdurahim; Aguilera, P; Ahmed, Z; Albataineh, H; Allada, K; Anderson, B; Anez, D; Aniol, K; Annand, J; Armstrong, W; Arrington, J; Averett, T; Badman, T; Baghdasaryan, H; Bai, X; Beck, A; Beck, S; Bellini, V; Benmokhtar, F; Bertozzi, W; Bittner, J; Boeglin, W; Camsonne, A; Chen, C; Chen, J -P; Chirapatpimol, K; Cisbani, E; Dalton, M; Daniel, A; Day, D; de Jager, C W; De Leo, R; Deconinck, W; Defurne, M; Flay, D; Fomin, N; Friend, M; Frullani, S; Fuchey, E; Garibaldi, F; Gaskell, D; Gilman, R; Glamazdin, O; Gu, C; Gueye, P; Hamilton, D; Hanretty, C; Hansen, O; Shabestari, M Hashemi; Holmstrom, T; Huang, M; Iqbal, S; Jin, G; Kalantarians, N; Kang, H; Khandaker, M; LeRose, J; Leckey, J; Lindgren, R; Long, E; Mammei, J; Margaziotis, D J; Markowitz, P; Jimenez-Arguello, A Marti; Meekins, D; Meziani, Z; Michaels, R; Mihovilovic, M; Monaghan, P; Camacho, C Munoz; Norum, B; Nuruzzaman,; Pan, K; Phillips, S; Pomerantz, I; Posik, M; Punjabi, V; Qian, X; Qiang, Y; Qiu, X; Reimer, P E; Riordan, S; Ron, G; Rondon-Aramayo, O; Saha, A; Schulte, E; Selvy, L; Shahinyan, A; Sirca, S; Sjoegren, J; Slifer, K; Solvignon, P; Sparveris, N; Subedi, R; Tireman, W; Wang, D; Weinstein, L B; Wojtsekhowski, B; Yan, W; Yaron, I; Ye, Z; Zhan, X; Zhang, J; Zhang, Y; Zhao, B; Zhao, Z; Zheng, X; Zhu, P; Zielinski, R

    2014-01-01

    We measured simultaneously the 4He(eep), 4He(eepp), and 4He(e,e'pn) reactions at Q^2=2 [GeV/c]2 and x_B>1, for a (e,e'p) missing-momentum range of 400 to 830 MeV/c. The knocked-out proton was detected in coincidence with a proton or neutron recoiling almost back to back to the missing momentum, leaving the residual A=2 system at low excitation energy. These data were used to identify two-nucleon short-range correlated pairs and to deduce their isospin structure as a function of missing momentum in a region where the nucleon-nucleon force is expected to change from predominantly tensor to repulsive. Neutron-proton pairs dominate the high-momentum tail of the nucleon momentum distributions, but their abundance is reduced as the nucleon momentum increases beyond ~500 MeV/c. The extracted fraction of proton-proton pairs is small and almost independent of the missing momentum in the range we studied. Our data are compared with ab-initio calculations of two-nucleon momentum distributions in 4He.

  7. The influence of halides in polyoxotitanate cages; dipole moment, splitting and expansion of d-orbitals and electron-electron repulsion.

    Science.gov (United States)

    Hanf, Schirin; Matthews, Peter D; Li, Ning; Luo, He-Kuan; Wright, Dominic S

    2017-01-03

    Metal-doped polyoxotitanate (M-POT) cages have been shown to be efficient single-source precursors to metal-doped titania [TiO2(M)] (state-of-the-art photocatalytic materials) as well as molecular models for the behaviour of dopant metal ions in bulk titania. Here we report the influence halide ions have on the optical and electronic properties of a series of halide-only, and cobalt halide-'doped' POT cages. In this combined experimental and computational study we show that halide ions can have several effects on the band gaps of halide-containing POT cages, influencing the dipole moment (hole-electron separation) and the structure of the valance band edge. Overall, the band gap behaviour stems from the effects of increasing orbital energy moving from F to I down Group 17, as well as crystal-field splitting of the d-orbitals, the potential effects of the Nephelauxetic influence of the halides and electron-electron repulsion.

  8. Balance of Attraction and Repulsion in Nucleic-Acid Base Stacking: CCSD(T)/Complete-Basis-Set-Limit Calculations on Uracil Dimer and a Comparison with the Force-Field Description

    Energy Technology Data Exchange (ETDEWEB)

    Morgado, Claudio A.; Jurecka, Petr; Svozil, Daniel; Hobza, Pavel; Sponer, Jiri

    2009-06-09

    We have carried out reference quantum-chemical calculations for about 100 geometries of the uracil dimer in stacked conformations. The calculations have been specifically aimed at geometries with unoptimized distances between the monomers including geometries with mutually tilted monomers. Such geometries are characterized by a delicate balance between local steric clashes and local unstacking and had until now not been investigated using reference quantummechanics (QM) methods. Nonparallel stacking geometries often occur in nucleic acids and are of decisive importance, for example, for local conformational variations in B-DNA. Errors in the shortrange repulsion region would have a major impact on potential energy scans which were often used in the past to investigate local geometry variations in DNA. An incorrect description of such geometries may also partially affect molecular dynamics (MD) simulations in applications when quantitative accuracy is required. The reference QM calculations have been carried out using the MP2 method extrapolated to the complete basis-set limit and corrected for higher-order electron-correlation contributions using CCSD(T) calculations with a medium-sized basis set. These reference calculations have been used as benchmark data to test the performance of the DFT-D, SCS(MI)-MP2, and DFTSAPT QM methods and of the AMBER molecular-mechanics (MM) force field. The QM methods show close to quantitative agreement with the reference data, albeit the DFT-D method tends to modestly exaggerate the repulsion of steric clashes. The force field in general also provides a good description of base stacking for the systems studied here. However, for geometries with close interatomic contacts and clashes, the repulsion effects are rather severely exaggerated. The discrepancy reported here should not affect the overall stability of MD simulations and qualitative applications of the force field. However, it may affect the description of subtle

  9. Universal transport signatures in two-electron molecular quantum dots: gate-tunable Hund's rule, underscreened Kondo effect and quantum phase transitions.

    Science.gov (United States)

    Florens, Serge; Freyn, Axel; Roch, Nicolas; Wernsdorfer, Wolfgang; Balestro, Franck; Roura-Bas, Pablo; Aligia, A A

    2011-06-22

    We review here some universal aspects of the physics of two-electron molecular transistors in the absence of strong spin-orbit effects. Several recent quantum dot experiments have shown that an electrostatic backgate could be used to control the energy dispersion of magnetic levels. We discuss how the generally asymmetric coupling of the metallic contacts to two different molecular orbitals can indeed lead to a gate-tunable Hund's rule in the presence of singlet and triplet states in the quantum dot. For gate voltages such that the singlet constitutes the (non-magnetic) ground state, one generally observes a suppression of low voltage transport, which can yet be restored in the form of enhanced cotunneling features at finite bias. More interestingly, when the gate voltage is controlled to obtain the triplet configuration, spin S = 1 Kondo anomalies appear at zero bias, with non-Fermi liquid features related to the underscreening of a spin larger than 1/2. Finally, the small bare singlet-triplet splitting in our device allows fine-tuning with the gate between these two magnetic configurations, leading to an unscreening quantum phase transition. This transition occurs between the non-magnetic singlet phase, where a two-stage Kondo effect occurs, and the triplet phase, where the partially compensated (underscreened) moment is akin to a magnetically 'ordered' state. These observations are put theoretically into a consistent global picture by using new numerical renormalization group simulations, tailored to capture sharp finite-voltage cotunneling features within the Coulomb diamonds, together with complementary out-of-equilibrium diagrammatic calculations on the two-orbital Anderson model. This work should shed further light on the complicated puzzle still raised by multi-orbital extensions of the classic Kondo problem.

  10. Dynamics of 2+1 dimensional SOS surfaces above a wall: slow mixing induced by entropic repulsion

    CERN Document Server

    Caputo, Pietro; Martinelli, Fabio; Sly, Allan; Toninelli, Fabio Lucio

    2012-01-01

    We study the Glauber dynamics for the (2+1)D Solid-On-Solid model above a hard wall and below a far away ceiling, on an $L \\times L$ box of $Z^2$ with zero boundary conditions, at large inverse-temperature $\\beta$. It was shown by Bricmont, El-Mellouki and Fr\\"ohlich (1986) that the floor constraint induces an entropic repulsion effect which lifts the surface to an average height $H \\asymp (1/\\beta)\\log L$. As an essential step in understanding the effect of entropic repulsion on the Glauber dynamics we determine the equilibrium height $H$ to within an additive constant: $H=(1/4\\beta)\\log L+O(1)$. We then show that starting from zero initial conditions the surface rises to its final height $H$ through a sequence of metastable transitions between consecutive levels. The time for a transition from height $h=aH $, $a\\in (0,1)$, to height $h+1$ is roughly $\\exp(c L^a)$ for some constant $c>0$. In particular, the mixing time of the dynamics is exponentially large in $L$, i.e., $T_{mix} \\geq e^{c L}$. We also provi...

  11. Exploring the consequences of attractive and repulsive interaction regimes in tapping mode atomic force microscopy of DNA

    Science.gov (United States)

    Round, Andrew N.; Miles, Mervyn J.

    2004-04-01

    Tapping mode atomic force microscopy (TM-AFM) in an ambient environment is a widely employed tool in the field of characterization of materials at the nanoscale. Significant advances have recently been made in the understanding of the physics behind some of the complexities of its operation, the most profound being the prediction and demonstration of the existence of the attractive and repulsive regimes of tip-sample interaction. In this paper we present an investigation of the criteria required for accessing the two imaging regimes, a simple method for controlling the transition between them in situ, and an assessment of their consequences for topographic and phase shift images of DNA. We find that the transition from repulsive to attractive regime imaging is characterized by a large increase in topographic height and concomitant decrease and sign inversion of the phase shift recorded over single molecules of DNA on mica. By varying the frequency at which the cantilever is driven, we can select which regime we wish to operate in routinely and reproducibly. Controlling the tip-sample interaction in this way greatly improves images of fragile nanoscale structures such as single molecules.

  12. Star polymers: study of fluid-fluid transitions in a system with a repulsive ultrasoft-core

    CERN Document Server

    Verso, F L; Reatto, L

    2003-01-01

    We study a model for star polymers in solution which, in addition to the ultrasoft repulsive interaction of entropic origin, has an attractive interpolymer interaction at longer range. This attraction can arise from a suitable tuning of the solvent and solute properties. For this model we study the phase diagram using mean-field theory and two fluid-state theories, the modified hypernetted chain (MHNC) integral equation and the hierarchical reference theory, and we explore star polymers with a different number of arms f (f = 12, 24, 32, 40). All three theories give the same topology for the phase diagram in the presence of attraction. When the strength of the interaction is strong enough a fluid-fluid phase transition appears but the coexistence curve in the density-temperature (strength of attraction) bifurcates at a triple point into two lines of coexistence terminating at two critical points. This peculiar phase behaviour is related to the unusual form of the repulsive contribution V sub r sub e sub p (r):...

  13. Dark Energy

    CERN Document Server

    Kesavan, Aruna

    2009-01-01

    Dark energy is one of the mysteries of modern science. It is unlike any known form of matter or energy and has been detected so far only by its gravitational effect of repulsion. Owing to its effects being discernible only at very very large distance scales, dark energy was only detected at the turn of the last century when technology had advanced enough to observe a greater part of the universe in finer detail. The aim of the report is to gain a better understanding of the mysterious dark energy. To this end, both theoretical methods and observational evidence are studied. Three lines of evidence, namely , the redshift data of type Ia supernovae, estimates of the age of the universe by various methods, and the anisotropies in the cosmic background radiation, build the case for existence of dark energy. The supernova data indicate that the expansion of the universe is accelerating. The ages of the oldest star clusters in the universe indicate that the universe is older than previously thought to be. The aniso...

  14. The year in ideas; dark energy

    CERN Multimedia

    Burdick, A

    2002-01-01

    Gravity should halt the expansion of the universe but a few years ago a study of supernovae showed that in fact cosmic expansion is speeding up. To explain this, cosmologists have postulated that a strange, repulsive force, which they call dark energy, is at work, counteracting gravity and pushing galaxies apart at an accelerating rate (1/2 page).

  15. Theoretical analysis of the two-electron transfer reaction and experimental studies with surface-confined cytochrome c peroxidase using large-amplitude Fourier transformed AC voltammetry.

    Science.gov (United States)

    Stevenson, Gareth P; Lee, Chong-Yong; Kennedy, Gareth F; Parkin, Alison; Baker, Ruth E; Gillow, Kathryn; Armstrong, Fraser A; Gavaghan, David J; Bond, Alan M

    2012-06-26

    A detailed analysis of the cooperative two-electron transfer of surface-confined cytochrome c peroxidase (CcP) in contact with pH 6.0 phosphate buffer solution has been undertaken. This investigation is prompted by the prospect of achieving a richer understanding of this biologically important system via the employment of kinetically sensitive, but background devoid, higher harmonic components available in the large-amplitude Fourier transform ac voltammetric method. Data obtained from the conventional dc cyclic voltammetric method are also provided for comparison. Theoretical considerations based on both ac and dc approaches are presented for cases where reversible or quasi-reversible cooperative two-electron transfer involves variation in the separation of their reversible potentials, including potential inversion (as described previously for solution phase studies), and reversibility of the electrode processes. Comparison is also made with respect to the case of a simultaneous two-electron transfer process that is unlikely to occur in the physiological situation. Theoretical analysis confirms that the ac higher harmonic components provide greater sensitivity to the various mechanistic nuances that can arise in two-electron surface-confined processes. Experimentally, the ac perturbation with amplitude and frequency of 200 mV and 3.88 Hz, respectively, was employed to detect the electron transfer when CcP is confined to the surface of a graphite electrode. Simulations based on cooperative two-electron transfer with the employment of reversible potentials of 0.745 ± 0.010 V, heterogeneous electron transfer rate constants of between 3 and 10 s(-1) and charge transfer coefficients of 0.5 for both processes fitted experimental data for the fifth to eighth ac harmonics. Imperfections in theory-experiment comparison are consistent with kinetic and thermodynamic dispersion and other nonidealities not included in the theory used to model the voltammetry of surface

  16. Testing Nelder-Mead based repulsion algorithms for multiple roots of nonlinear systems via a two-level factorial design of experiments.

    Directory of Open Access Journals (Sweden)

    Gisela C V Ramadas

    Full Text Available This paper addresses the challenging task of computing multiple roots of a system of nonlinear equations. A repulsion algorithm that invokes the Nelder-Mead (N-M local search method and uses a penalty-type merit function based on the error function, known as 'erf', is presented. In the N-M algorithm context, different strategies are proposed to enhance the quality of the solutions and improve the overall efficiency. The main goal of this paper is to use a two-level factorial design of experiments to analyze the statistical significance of the observed differences in selected performance criteria produced when testing different strategies in the N-M based repulsion algorithm. The main goal of this paper is to use a two-level factorial design of experiments to analyze the statistical significance of the observed differences in selected performance criteria produced when testing different strategies in the N-M based repulsion algorithm.

  17. Testing Nelder-Mead based repulsion algorithms for multiple roots of nonlinear systems via a two-level factorial design of experiments.

    Science.gov (United States)

    Ramadas, Gisela C V; Rocha, Ana Maria A C; Fernandes, Edite M G P

    2015-01-01

    This paper addresses the challenging task of computing multiple roots of a system of nonlinear equations. A repulsion algorithm that invokes the Nelder-Mead (N-M) local search method and uses a penalty-type merit function based on the error function, known as 'erf', is presented. In the N-M algorithm context, different strategies are proposed to enhance the quality of the solutions and improve the overall efficiency. The main goal of this paper is to use a two-level factorial design of experiments to analyze the statistical significance of the observed differences in selected performance criteria produced when testing different strategies in the N-M based repulsion algorithm. The main goal of this paper is to use a two-level factorial design of experiments to analyze the statistical significance of the observed differences in selected performance criteria produced when testing different strategies in the N-M based repulsion algorithm.

  18. Dusty plasma microparticle cloud control and rapid electrostatic mutual-repulsion expansion in a DC glow discharge

    Science.gov (United States)

    Gillman, Eric; Amatucci, Bill

    2016-10-01

    Microparticles in plasma discharges rapidly charge up, typically collecting a net negative charge due to the relatively high mobility of electrons compared to ions. Electrostatic forces can be utilized to control charged microparticle behavior and motion in a plasma discharge. In these experiments a metal wire loop is supplied with an electric potential that can be controlled independently from the DC plasma glow discharge electrodes. By varying the voltage on the wire loop, we can attract, trap, manipulate, suspend, and/or repel microparticles that originate from the DC glow discharge. Experiments studied the properties of electrostatic self-repulsion of a cloud of charged microparticles. By pulsing the plasma and controlling wire loop potential, a cloud of trapped microparticles is released and allowed to rapidly expand. A simple force balance simulation code is used as a model to compare and benchmark actual experimental results. This work was supported by the Naval Research Laboratory base program.

  19. Cap mesenchyme cell swarming during kidney development is influenced by attraction, repulsion, and adhesion to the ureteric tip.

    Science.gov (United States)

    Combes, Alexander N; Lefevre, James G; Wilson, Sean; Hamilton, Nicholas A; Little, Melissa H

    2016-10-15

    Morphogenesis of the mammalian kidney requires reciprocal interactions between two cellular domains at the periphery of the developing organ: the tips of the epithelial ureteric tree and adjacent regions of cap mesenchyme. While the presence of the cap mesenchyme is essential for ureteric branching, how it is specifically maintained at the tips is unclear. Using ex vivo timelapse imaging we show that cells of the cap mesenchyme are highly motile. Individual cap mesenchyme cells move within and between cap domains. They also attach and detach from the ureteric tip across time. Timelapse tracks collected for >800 cells showed evidence that this movement was largely stochastic, with cell autonomous migration influenced by opposing attractive, repulsive and cell adhesion cues. The resulting swarming behaviour maintains a distinct cap mesenchyme domain while facilitating dynamic remodelling in response to underlying changes in the tip. Copyright © 2016 Elsevier Inc. All rights reserved.

  20. Dual function of Slit2 in repulsion and enhanced migration of trunk, but not vagal, neural crest cells.

    Science.gov (United States)

    De Bellard, Maria Elena; Rao, Yi; Bronner-Fraser, Marianne

    2003-07-21

    Neural crest precursors to the autonomic nervous system form different derivatives depending upon their axial level of origin; for example, vagal, but not trunk, neural crest cells form the enteric ganglia of the gut. Here, we show that Slit2 is expressed at the entrance of the gut, which is selectively invaded by vagal, but not trunk, neural crest. Accordingly, only trunk neural crest cells express Robo receptors. In vivo and in vitro experiments demonstrate that trunk, not vagal, crest cells avoid cells or cell membranes expressing Slit2, thereby contributing to the differential ability of neural crest populations to invade and innervate the gut. Conversely, exposure to soluble Slit2 significantly increases the distance traversed by trunk neural crest cells. These results suggest that Slit2 can act bifunctionally, both repulsing and stimulating the motility of trunk neural crest cells.

  1. Traveling plateaus for a hyperbolic Keller-Segel system with attraction and repulsion: existence and branching instabilities

    CERN Document Server

    Perthame, Benoit; Tang, Min; Vauchelet, Nicolas

    2010-01-01

    How can repulsive and attractive forces, acting on a conservative system, create stable traveling patterns or branching instabilities? We have proposed to study this question in the framework of the hyperbolic Keller-Segel system with logistic sensitivity. This is a model system motivated by experiments on cell communities auto-organization, a field which is also called socio-biology. We continue earlier modeling work, where we have shown numerically that branching patterns arise for this system and we have analyzed this instability by formal asymptotics for small diffusivity of the chemo-repellent. Here we are interested in the more general situation, where the diffusivities of both the chemo-attractant and the chemo-repellent are positive. To do so, we develop an appropriate functional analysis framework. We apply our method to two cases. Firstly we analyze steady states. Secondly we analyze traveling waves when neglecting the degradation coefficient of the chemo-repellent; the unique wave speed appears thr...

  2. Loss tangent imaging: Theory and simulations of repulsive-mode tapping atomic force microscopy

    Energy Technology Data Exchange (ETDEWEB)

    Proksch, Roger [Asylum Research, Santa Barbara, California 93117 (United States); Yablon, Dalia G. [ExxonMobil Research and Engineering, Annandale, New Jersey (United States)

    2012-02-13

    An expression for loss tangent measurement of a surface in amplitude modulation atomic force microscopy is derived using only the cantilever phase and the normalized cantilever amplitude. This provides a direct measurement of substrate compositional information that only requires tuning of the cantilever resonance to provide quantitative information. Furthermore, the loss tangent expression incorporates both the lost and stored energy into one term that represents a fundamental interpretation of the phase signal in amplitude modulation imaging. Numerical solutions of a cantilever tip interacting with a simple Voigt modeled surface agree with the derived loss tangent to within a few percent.

  3. Isomorphs in the phase diagram of a model liquid without inverse power law repulsion

    DEFF Research Database (Denmark)

    Veldhorst, Arnold Adriaan; Bøhling, Lasse; Dyre, J. C.;

    2012-01-01

    It is demonstrated by molecular dynamics simulations that liquids interacting via the Buckingham potential are strongly correlating, i.e., have regions of their phase diagram where constant-volume equilibrium fluctuations in the virial and potential energy are strongly correlated. A binary...... Buckingham liquid is cooled to a viscous phase and shown to have isomorphs, which are curves in the phase diagram along which structure and dynamics in appropriate units are invariant to a good approximation. To test this, the radial distribution function, and both the incoherent and coherent intermediate...

  4. Acidic pH retards the fibrillization of human islet amyloid polypeptide due to electrostatic repulsion of histidines

    Science.gov (United States)

    Li, Yang; Xu, Weixin; Mu, Yuguang; Zhang, John Z. H.

    2013-08-01

    The human Islet Amyloid Polypeptide (hIAPP) is the major constituent of amyloid deposits in pancreatic islets of type-II diabetes. IAPP is secreted together with insulin from the acidic secretory granules at a low pH of approximately 5.5 to the extracellular environment at a neutral pH. The increased accumulation of extracellular hIAPP in diabetes indicates that changes in pH may promote amyloid formation. To gain insights and underlying mechanisms of the pH effect on hIAPP fibrillogenesis, all-atom molecular dynamics simulations in explicit solvent model were performed to study the structural properties of five hIAPP protofibrillar oligomers, under acidic and neutral pH, respectively. In consistent with experimental findings, simulation results show that acidic pH is not conducive to the structural stability of these oligomers. This provides a direct evidence for a recent experiment [L. Khemtemourian, E. Domenech, J. P. F. Doux, M. C. Koorengevel, and J. A. Killian, J. Am. Chem. Soc. 133, 15598 (2011)], 10.1021/ja205007j, which suggests that acidic pH inhibits the fibril formation of hIAPP. In addition, a complementary coarse-grained simulation shows the repulsive electrostatic interactions among charged His18 residues slow down the dimerization process of hIAPP by twofold. Besides, our all-atom simulations reveal acidic pH mainly affects the local structure around residue His18 by destroying the surrounding hydrogen-bonding network, due to the repulsive interactions between protonated interchain His18 residues at acidic pH. It is also disclosed that the local interactions nearby His18 operating between adjacent β-strands trigger the structural transition, which gives hints to the experimental findings that the rate of hIAPP fibril formation and the morphologies of the fibrillar structures are strongly pH-dependent.

  5. Magnetic dipolar and quadrupolar transitions in two-electron atoms under exponential-cosine-screened Coulomb potential

    Energy Technology Data Exchange (ETDEWEB)

    Modesto-Costa, Lucas; Canuto, Sylvio [Instituto de Física, Universidade de São Paulo, CP 66318, 05314-970 São Paulo (Brazil); Mukherjee, Prasanta K., E-mail: profpkmukherjee@gmail.com [Department of Physics, Ramakrishna Mission Vivekananda University, P.O. Belur Math, Howrah, West Bengal 711202 (India)

    2015-03-15

    A detailed investigation of the magnetic dipolar and quadrupolar excitation energies and transition probabilities of helium isoelectronic He, Be{sup 2+}, C{sup 4+}, and O{sup 6+} have been performed under exponential cosine screened Coulomb potential generated in a plasma environment. The low-lying excited states 1s{sup 2}:{sup 1}S{sup e} → 1sns:{sup 3}S{sup e}{sub 0}, and 1snp:{sup 3}P{sup o}{sub 2} (n = 2, 3, 4, and 5) are considered. The variational time-dependent coupled Hartree-Fock scheme has been used. The effect of the confinement produced by the potential on the structural properties is investigated for increasing coupling strength of the plasma. It is noted that there is a gradual destabilization of the energy of the system with the reduction of the ionization potential and the number of excited states. The effect of the screening enhancement on the excitation energies and transition probabilities has also been investigated and the results compared with those available for the free systems and under the simple screened Coulomb potential.

  6. Design of ice-free nanostructured surfaces based on repulsion of impacting water droplets.

    Science.gov (United States)

    Mishchenko, Lidiya; Hatton, Benjamin; Bahadur, Vaibhav; Taylor, J Ashley; Krupenkin, Tom; Aizenberg, Joanna

    2010-12-28

    Materials that control ice accumulation are important to aircraft efficiency, highway and powerline maintenance, and building construction. Most current deicing systems include either physical or chemical removal of ice, both energy and resource-intensive. A more desirable approach would be to prevent ice formation rather than to fight its build-up. Much attention has been given recently to freezing of static water droplets resting on supercooled surfaces. Ice accretion, however, begins with the droplet/substrate collision followed by freezing. Here we focus on the behavior of dynamic droplets impacting supercooled nano- and microstructured surfaces. Detailed experimental analysis of the temperature-dependent droplet/surface interaction shows that highly ordered superhydrophobic materials can be designed to remain entirely ice-free down to ca. -25 to -30 °C, due to their ability to repel impacting water before ice nucleation occurs. Ice accumulated below these temperatures can be easily removed. Factors contributing to droplet retraction, pinning and freezing are addressed by combining classical nucleation theory with heat transfer and wetting dynamics, forming the foundation for the development of rationally designed ice-preventive materials. In particular, we emphasize the potential of hydrophobic polymeric coatings bearing closed-cell surface microstructures for their improved mechanical and pressure stability, amenability to facile replication and large-scale fabrication, and opportunities for greater tuning of their material and chemical properties.

  7. First-order density matrix as a functional of the ground-state electron density for harmonic confinement of two electrons which also interact harmonically

    Energy Technology Data Exchange (ETDEWEB)

    March, N.H

    2002-12-30

    The first-order density matrix {gamma}(r{sub 1},r{sub 2}) for the ground-state of a model two-electron atom is explicitly constructed from the electron density {rho}(r). The model has harmonic confinement plus interparticle harmonic interactions. {gamma}(r{sub 1},r{sub 2}) and {rho}(r) are related non-locally, even though no density gradients and no quadratures appear.

  8. Dual function photocatalysis of cyano-bridged heteronuclear metal complexes for water oxidation and two-electron reduction of dioxygen to produce hydrogen peroxide as a solar fuel.

    Science.gov (United States)

    Aratani, Yusuke; Suenobu, Tomoyoshi; Ohkubo, Kei; Yamada, Yusuke; Fukuzumi, Shunichi

    2017-03-25

    The photocatalytic production of hydrogen peroxide from water and dioxygen under visible light irradiation was made possible by using polymeric cyano-bridged heteronuclear metal complexes (M(II)[Ru(II)(CN)4(bpy)]; M(II) = Ni(II), Fe(II) and Mn(II)), where the photocatalytic two-electron reduction of O2 and water oxidation were catalysed by the Ru and M(II) moieties, respectively.

  9. The Three-Dimensional Structure of NAD(P)H:Quinone Reductase, a Flavoprotein Involved in Cancer Chemoprotection and Chemotherapy: Mechanism of the Two-Electron Reduction

    Science.gov (United States)

    Li, Rongbao; Bianchet, Mario A.; Talalay, Paul; Amzel, L. Mario

    1995-09-01

    Quinone reductase [NAD(P)H:(quinone acceptor) oxidoreductase, EC 1.6.99.2], also called DT diaphorase, is a homodimeric FAD-containing enzyme that catalyzes obligatory NAD(P)H-dependent two-electron reductions of quinones and protects cells against the toxic and neoplastic effects of free radicals and reactive oxygen species arising from one-electron reductions. These two-electron reductions participate in the reductive bioactivation of cancer chemotherapeutic agents such as mitomycin C in tumor cells. Thus, surprisingly, the same enzymatic reaction that protects normal cells activates cytotoxic drugs used in cancer chemotherapy. The 2.1-Å crystal structure of rat liver quinone reductase reveals that the folding of a portion of each monomer is similar to that of flavodoxin, a bacterial FMN-containing protein. Two additional portions of the polypeptide chains are involved in dimerization and in formation of the two identical catalytic sites to which both monomers contribute. The crystallographic structures of two FAD-containing enzyme complexes (one containing NADP^+, the other containing duroquinone) suggest that direct hydride transfers from NAD(P)H to FAD and from FADH_2 to the quinone [which occupies the site vacated by NAD(P)H] provide a simple rationale for the obligatory two-electron reductions involving a ping-pong mechanism.

  10. Effects of bias on dynamics of an AC-driven two-electron quantum-dot molecule

    Institute of Scientific and Technical Information of China (English)

    Wang Li-Min; Duan Su-Qing; Zhao Xian-Geng; Liu Cheng-Shi

    2005-01-01

    The effects of bias on the dynamical localization of two interacting electrons in a pair of coupled quantum dots driven by external AC fields have been numerically investigated. With an effective two-site model and Floquet formalism,the time-dependent Schrodinger equation is numerically solved and the Pmin, the minimum of the population evolution of the initial state within a certain time period, is used to quantify the degree of the dynamical localization. Results indicate that the bias can change the energy of the initial state and break the dynamical symmetry of the system with a pure AC field. And the amplitude of the AC field with dynamical localization phenomenon changes with bias. All the numerical results are explained by the perturbation theory and two-level approximation.

  11. Coupling parameter series expansion for fluid with square-well plus repulsive-square-barrier potential

    Directory of Open Access Journals (Sweden)

    Shiqi Zhou

    2013-10-01

    Full Text Available Monte Carlo simulations in the canonical ensemble are performed for fluid with potential consisting of a square-well plus a square-barrier to obtain thermodynamic properties such as pressure, excess energy, constant volume excess heat capacity, and excess chemical potential, and structural property such as radial distribution function. The simulations cover a wide density range for the fluid phase, several temperatures, and different combinations of the parameters defining the potential. These simulation data have been used to test performances of a coupling parameter series expansion (CPSE recently proposed by one of the authors [S. Zhou, Phys. Rev. E 74, 031119 (2006], and a traditional 2nd-order high temperature series expansion (HTSE based on a macroscopic compressibility approximation (MAC used with confidence since its introduction in 1967. It is found that (i the MCA-based 2nd-order HTSE unexpectedly and depressingly fails for most situations investigated, and the present simulation results can serve well as strict criteria for testing liquid state theories. (ii The CPSE perturbation scheme is shown to be capable of predicting very accurately most of the thermodynamic properties simulated, but the most appropriate level of truncating the CPSE differs and depends on the range of the potential to be calculated; in particular, the shorter the potential range is, the higher the most appropriate truncating level can be, and along with rising of the potential range the performance of the CPSE perturbation scheme will decrease at higher truncating level. (iii The CPSE perturbation scheme can calculate satisfactorily bulk fluid rdf, and such calculations can be done for all fluid states of the whole phase diagram. (iv The CPSE is a convergent series at higher temperatures, but show attribute of asymptotic series at lower temperatures, and as a result, the surest asymptotic value occurs at lower-order truncation.

  12. Repulsion forces of superplasticizers on ground granulated blast furnace slag in alkaline media, from AFM measurements to rheological properties

    Directory of Open Access Journals (Sweden)

    Palacios, M.

    2012-12-01

    Full Text Available The electrostatic and steric repulsion induced by different superplasticizers on ground granulated blast furnace slag in alkaline media have been studied. The superplasticizers were sulfonated naphthalene, sulfonated melamine, vinyl copolymer, and polycarboxylate- based admixtures. With these superplasticizers the slag suspensions had negative zeta potentials, ranging from -3 to -10 mV. For the first time the adsorbed layer thicknesses for superplasticizers on slag using colloidal probe atomic force microscopy has been measured. To model the interparticle force interactions an effective Hamaker constant was computed from dielectric properties measured on a dense slag sample produced by spark plasma sintering. The obtained results conclude that the dispersion mechanism for all the superplasticizers studied in the present work is mainly dominated by the steric repulsion. Results were then used in a yield stress model, YODEL, to predict the yield stress with and without the superplasticizers. Predictions of the yield stress agreed well with experimental results.

    En este trabajo se ha estudiado la repulsión electrostática y estérica inducida por diferentes aditivos superplastificantes en sistemas de escoria de horno alto en medios alcalinos. Se han estudiado aditivos superplastificantes basados en naftaleno, melamina, copolímeros vinílicos y basados en policarboxilato. Estos aditivos inducen en la escoria un potencial zeta negativo, entre -3 y -10 mV. Por primera vez, se ha determinado el grosor de la capa de aditivo adsorbido sobre la escoria mediante microscopía de fuerzas atómicas (AFM. Para modelizar las fuerzas de interacción entre partículas, se ha determinado la constante efectiva de Hamaker de la escoria a partir de las propiedades dieléctricas de una muestra de escoria obtenida mediante sinterización spark plasma sintering. Los resultados obtenidos concluyen que el mecanismo de dispersión de los superplastificantes

  13. Effect on Landau damping rates for a non-Maxwellian distribution function consisting of two electron populations

    Institute of Scientific and Technical Information of China (English)

    M.N.S.Qureshi; S.Sehar; H.A.Shah; J.B.Cao

    2013-01-01

    In many physical situations where a laser or electron beam passes through a dense plasma,hot low-density electron populations can be generated,resulting in a particle distribution function consisting of a dense cold population and a small hot population.Presence of such low-density electron distributions can alter the wave damping rate.A kinetic model is employed to study the Landau damping of Langmuir waves when a small hot electron population is present in the dense cold electron population with non-Maxwellian distribution functions.Departure of plasma from Maxwellian distributions significantly alters the damping rates as compared to the Maxwellian plasma.Strong damping is found for highly non-Maxwellian distributions as well as plasmas with a higher density and hot electron population.Existence of weak damping is also established when the distribution contains broadened flat tops at the low energies or tends to be Maxwellian.These results may be applied in both experimental and space physics regimes.

  14. Positive semidefinite tensor factorizations of the two-electron integral matrix for low-scaling ab initio electronic structure

    Energy Technology Data Exchange (ETDEWEB)

    Hoy, Erik P.; Mazziotti, David A., E-mail: damazz@uchicago.edu [Department of Chemistry and The James Franck Institute, The University of Chicago, Chicago, Illinois 60637 (United States)

    2015-08-14

    Tensor factorization of the 2-electron integral matrix is a well-known technique for reducing the computational scaling of ab initio electronic structure methods toward that of Hartree-Fock and density functional theories. The simplest factorization that maintains the positive semidefinite character of the 2-electron integral matrix is the Cholesky factorization. In this paper, we introduce a family of positive semidefinite factorizations that generalize the Cholesky factorization. Using an implementation of the factorization within the parametric 2-RDM method [D. A. Mazziotti, Phys. Rev. Lett. 101, 253002 (2008)], we study several inorganic molecules, alkane chains, and potential energy curves and find that this generalized factorization retains the accuracy and size extensivity of the Cholesky factorization, even in the presence of multi-reference correlation. The generalized family of positive semidefinite factorizations has potential applications to low-scaling ab initio electronic structure methods that treat electron correlation with a computational cost approaching that of the Hartree-Fock method or density functional theory.

  15. Positive semidefinite tensor factorizations of the two-electron integral matrix for low-scaling ab initio electronic structure.

    Science.gov (United States)

    Hoy, Erik P; Mazziotti, David A

    2015-08-14

    Tensor factorization of the 2-electron integral matrix is a well-known technique for reducing the computational scaling of ab initio electronic structure methods toward that of Hartree-Fock and density functional theories. The simplest factorization that maintains the positive semidefinite character of the 2-electron integral matrix is the Cholesky factorization. In this paper, we introduce a family of positive semidefinite factorizations that generalize the Cholesky factorization. Using an implementation of the factorization within the parametric 2-RDM method [D. A. Mazziotti, Phys. Rev. Lett. 101, 253002 (2008)], we study several inorganic molecules, alkane chains, and potential energy curves and find that this generalized factorization retains the accuracy and size extensivity of the Cholesky factorization, even in the presence of multi-reference correlation. The generalized family of positive semidefinite factorizations has potential applications to low-scaling ab initio electronic structure methods that treat electron correlation with a computational cost approaching that of the Hartree-Fock method or density functional theory.

  16. Hilbert space structure of a solid state quantum computer two-electron states of a double quantum dot artificial molecule

    CERN Document Server

    Hu, X; Hu, Xuedong

    2000-01-01

    We study theoretically a double quantum dot hydrogen molecule in the GaAs conduction band as the basic elementary gate for a quantum computer with the electron spins in the dots serving as qubits. Such a two-dot system provides the necessary two-qubit entanglement required for quantum computation. We determine the excitation spectrum of two horizontally coupled quantum dots with two confined electrons, and study its dependence on an external magnetic field. In particular, we focus on the splitting of the lowest singlet and triplet states, the double occupation probability of the lowest states, and the relative energy scales of these states. We point out that at zero magnetic field it is difficult to have both a vanishing double occupation probability for a small error rate and a sizable exchange coupling for fast gating. On the other hand, finite magnetic fields may provide finite exchange coupling for quantum computer operations with small errors. We critically discuss the applicability of the envelope funct...

  17. Energies; Energies

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    2003-07-01

    In the framework of the National Debate on the energies in a context of a sustainable development some associations for the environment organized a debate on the nuclear interest facing the renewable energies. The first part presents the nuclear energy as a possible solution to fight against the greenhouse effect and the associated problem of the wastes management. The second part gives information on the solar energy and the possibilities of heat and electric power production. A presentation of the FEE (French wind power association) on the situation and the development of the wind power in France, is also provided. (A.L.B.)

  18. Inversion of particle size distribution by spectral extinction technique using the attractive and repulsive particle swarm optimization algorithm

    Directory of Open Access Journals (Sweden)

    Qi Hong

    2015-01-01

    Full Text Available The particle size distribution (PSD plays an important role in environmental pollution detection and human health protection, such as fog, haze and soot. In this study, the Attractive and Repulsive Particle Swarm Optimization (ARPSO algorithm and the basic PSO were applied to retrieve the PSD. The spectral extinction technique coupled with the Anomalous Diffraction Approximation (ADA and the Lambert-Beer Law were employed to investigate the retrieval of the PSD. Three commonly used monomodal PSDs, i.e. the Rosin-Rammer (R-R distribution, the normal (N-N distribution, the logarithmic normal (L-N distribution were studied in the dependent model. Then, an optimal wavelengths selection algorithm was proposed. To study the accuracy and robustness of the inverse results, some characteristic parameters were employed. The research revealed that the ARPSO showed more accurate and faster convergence rate than the basic PSO, even with random measurement error. Moreover, the investigation also demonstrated that the inverse results of four incident laser wavelengths showed more accurate and robust than those of two wavelengths. The research also found that if increasing the interval of the selected incident laser wavelengths, inverse results would show more accurate, even in the presence of random error.

  19. BmRobo1a and BmRobo1b control axon repulsion in the silkworm Bombyx mori.

    Science.gov (United States)

    Li, Xiao-Tong; Yu, Qi; Zhou, Qi-Sheng; Zhao, Xiao; Liu, Zhao-Yang; Cui, Wei-Zheng; Liu, Qing-Xin

    2016-02-15

    The development of the nervous system is based on the growth and connection of axons, and axon guidance molecules are the dominant regulators during this course. Robo, as the receptor of axon guidance molecule Slit, plays a key role as a conserved repellent cue for axon guidance during the development of the central nervous system. However, the function of Robo in the silkworm Bombyx mori is unknown. In this study, we cloned two novel robo genes in B. mori (Bmrobo1a and Bmrobo1b). BmRobo1a and BmRobo1b lack an Ig and a FNIII domain in the extracellular region and the CC0 and CC2 motifs in the intracellular region. BmRobo1a and BmRobo1b were colocalized with BmSlit in the neuropil. Knock-down of Bmrobo1a and Bmrobo1b by RNA interference (RNAi) resulted in abnormal development of axons. Our results suggest that BmRobo1a and BmRobo1b have repulsive function in axon guidance, even though their structures are different from Robo1 of other species.

  20. A 2 Tesla Full Scale High Performance Periodic Permanent Magnet Model for Attractive (228 KN) and repulsive Maglev

    Science.gov (United States)

    Stekly, Z. J. J.; Gardner, C.; Domigan, P.; Baker, J.; Hass, M.; McDonald, C.; Wu, C.; Farrell, R. A.

    1996-01-01

    Two 214.5 cm. long high performance periodic (26 cm period) permanent magnet half-assemblies were designed and constructed for use as a wiggler using Nd-B-Fe and vanadium permendur as hard and soft magnetic materials by Field Effects, a division of Intermagnetics General Corporation. Placing these assemblies in a supporting structure with a 2.1 cm pole to pole separation resulted in a periodic field with a maximum value of 2.04 T. This is believed to be the highest field ever achieved by this type of device. The attractive force between the two 602 kg magnet assemblies is 228 kN, providing enough force for suspension of a 45,500 kg vehicle. If used in an attractive maglev system with an appropriate flat iron rail, one assembly will generate the same force with a gap of 1.05 cm leading to a lift to weight ratio of 38.6, not including the vehicle attachment structure. This permanent magnet compares well with superconducting systems which have lift to weight ratios in the range of 5 to 10. This paper describes the magnet assemblies and their measured magnetic performance. The measured magnetic field and resulting attractive magnetic force have a negative spring characteristic. Appropriate control coils are necessary to provide stable operation. The estimated performance of the assemblies in a stable repulsive mode, with eddy currents in a conducting guideway, is also discussed.

  1. Fluctuations in an ordered c (2×2) two-dimensional lattice-gas system with repulsive interactions

    Science.gov (United States)

    Argyrakis, P.; Chumak, A. A.; Maragakis, M.

    2005-06-01

    Fluctuations of the particle density in an ordered c(2×2) two-dimensional lattice-gas system are studied both analytically and by means of Monte Carlo simulations. The ordering is caused by a strong interparticle repulsive interaction resulting in the second order phase transition. The lattice of adsorption sites is divided into two sublattices (almost filled and almost empty sublattices) each of which contains a small number of structural “defects,” i.e., vacancies and excess particles. The relaxation of the correlation function of fluctuations turns out to be governed by two different functions. This peculiarity is to be contrasted with the traditional fluctuation theory which predicts the existence of a single damping constant, determined by the collective diffusion coefficient. A specific thesis of the proposed approach is that transport phenomena in ordered systems may be described in terms of both displacements and generation-recombination of structural defects. Accordingly, the correlation function of fluctuations depends on diffusion coefficients of two defect species as well as on the generation-recombination frequency. Our theory reduces to the usual one when fluctuations occur under local equilibrium conditions, i.e., for a sufficiently large size of probe areas and not too great values of interaction parameter. The analytical results agree well with those obtained in the Monte Carlo framework.

  2. Motor neuron cell bodies are actively positioned by Slit/Robo repulsion and Netrin/DCC attraction.

    Science.gov (United States)

    Kim, Minkyung; Fontelonga, Tatiana; Roesener, Andrew P; Lee, Haeram; Gurung, Suman; Mendonca, Philipe R F; Mastick, Grant S

    2015-03-01

    Motor neurons differentiate from a ventral column of progenitors and settle in static clusters, the motor nuclei, next to the floor plate. Within these cell clusters, motor neurons receive afferent input and project their axons out to muscle targets. The molecular mechanisms that position motor neurons in the neural tube remain poorly understood. The floor plate produces several types of guidance cues with well-known roles in attracting and repelling axons, including the Slit family of chemorepellents via their Robo receptors, and Netrin1 via its DCC attractive receptor. In the present study we found that Islet1(+) motor neuron cell bodies invaded the floor plate of Robo1/2 double mutant mouse embryos or Slit1/2/3 triple mutants. Misplaced neurons were born in their normal progenitor column, but then migrated tangentially into the ventral midline. Robo1 and 2 receptor expression in motor neurons was confirmed by reporter gene staining and anti-Robo antibody labeling. Mis-positioned motor neurons projected their axons longitudinally within the floor plate, and failed to reach their normal exit points. To test for potential counteracting ventral attractive signals, we examined Netrin-1 and DCC mutants, and found that motor neurons shifted dorsally in the hindbrain and spinal cord, suggesting that Netrin-1/DCC signaling normally attracts motor neurons closer to the floor plate. Our results show that motor neurons are actively migrating cells, and are normally trapped in a static position by Slit/Robo repulsion and Netrin-1/DCC attraction.

  3. Developmental guidance of the retroflex tract at its bending point involves Robo1-Slit2-mediated floor plate repulsion.

    Science.gov (United States)

    Moreno-Bravo, Juan A; Martinez-Lopez, Jesus E; Madrigal, M Pilar; Kim, Minkyung; Mastick, Grant S; Lopez-Bendito, Guillermina; Martinez, Salvador; Puelles, Eduardo

    2016-01-01

    The retroflex tract contains medial habenula efferents that target the hindbrain interpeduncular complex and surrounding areas. This tract displays a singular course. Initially, habenular axons extend ventralwards in front of the pretectum until they reach the basal plate. Next, they avoid crossing the local floor plate, sharply changing course caudalwards (the retroflexion alluded by the tract name) and navigate strictly antero-posteriorly across basal pretectum, midbrain and isthmus. Once they reach rhombomere 1, the habenular axons criss-cross the floor plate several times within the interpeduncular nuclear complex as they innervate it. Here we described the timing and details of growth phenomena as these axons navigate to their target. The first dorsoventral course apparently obeys Ntn1 attraction. We checked the role of local floor plate signaling in the decision to avoid the thalamic floor plate and bend caudalwards. Analyzing the altered floor and basal plates of Gli2 knockout mice, we found a contralateral projection of most habenular axons, plus ulterior bizarre navigation rostralwards. This crossing phenotype was due to a reduced expression of Slit repulsive cues, suggesting involvement of the floor-derived Robo-Slit system in the normal guidance of this tract. Using Slit and Robo mutant mice, open neural tube and co-culture assays, we determined that Robo1-Slit2 interaction is specifically required for impeding that medial habenular axons cross the thalamic floor plate. This pathfinding mechanism is essential to establish the functionally important habenulo-interpeduncular connection.

  4. Slit2 regulates attractive eosinophil and repulsive neutrophil chemotaxis through differential srGAP1 expression during lung inflammation.

    Science.gov (United States)

    Ye, Bu-Qing; Geng, Zhen H; Ma, Li; Geng, Jian-Guo

    2010-11-15

    Directional migration of leukocytes is an essential step in leukocyte trafficking during inflammatory responses. However, the molecular mechanisms governing directional chemotaxis of leukocytes remain poorly understood. The Slit family of guidance cues has been implicated for inhibition of leuocyte migration. We report that Clara cells in the bronchial epithelium secreted Slit2, whereas eosinophils and neutrophils expressed its cell-surface receptor, Robo1. Compared to neutrophils, eosinophils exhibited a significantly lower level of Slit-Robo GTPase-activating protein 1 (srGAP1), leading to activation of Cdc42, recruitment of PI3K to Robo1, enhancment of eotaxin-induced eosinophil chemotaxis, and exaggeration of allergic airway inflammation. Notably, OVA sensitization elicited a Slit2 gradient at so-called bronchus-alveoli axis, with a higher level of Slit2 in the bronchial epithelium and a lower level in the alveolar tissue. Aerosol administration of rSlit2 accelerated eosinophil infiltration, whereas i.v. administered Slit2 reduced eosinophil deposition. In contrast, Slit2 inactivated Cdc42 and suppressed stromal cell-derived factor-1α-induced chemotaxis of neutrophils for inhibiting endotoxin-induced lung inflammation, which were reversed by blockade of srGAP1 binding to Robo1. These results indicate that the newly identified Slit2 gradient at the bronchus-alveoli axis induces attractive PI3K signaling in eosinophils and repulsive srGAP1 signaling in neutrophils through differential srGAP1 expression during lung inflammation.

  5. CSP and takeout genes modulate the switch between attraction and repulsion during behavioral phase change in the migratory locust.

    Directory of Open Access Journals (Sweden)

    Wei Guo

    Full Text Available Behavioral plasticity is the most striking trait in locust phase transition. However, the genetic basis for behavioral plasticity in locusts is largely unknown. To unravel the molecular mechanisms underlying the behavioral phase change in the migratory locust Locusta migratoria, the gene expression patterns over the time courses of solitarization and gregarization were compared by oligonucleotide microarray analysis. Data analysis revealed that several gene categories relevant to peripheral olfactory perception are strongly regulated in a total of 1,444 differentially expressed genes during both time courses. Among these candidate genes, several CSP (chemosensory protein genes and one takeout gene, LmigTO1, showed higher expression in gregarious and solitarious locusts, respectively, and displayed opposite expression trends during solitarization and gregarization. qRT-PCR experiments revealed that most CSP members and LmigTO1 exhibited antenna-rich expressions. RNA interference combined with olfactory behavioral experiments confirmed that the CSP gene family and one takeout gene, LmigTO1, are involved in the shift from repulsion to attraction between individuals during gregarization and in the reverse transition during solitarization. These findings suggest that the response to locust-emitted olfactory cues regulated by CSP and takeout genes is involved in the behavioral phase change in the migratory locust and provide a previously undescribed molecular mechanism linked to the formation of locust aggregations.

  6. Femtosecond optical reflectivity measurements of lattice-mediated spin repulsions in photoexcited LaCoO3 thin films

    Science.gov (United States)

    Bielecki, J.; Rata, A. D.; Börjesson, L.

    2014-01-01

    We present results on the temperature dependence of ultrafast electron and lattice dynamics, measured with pump-probe transient reflectivity experiments, of an epitaxially grown LaCoO3 thin film under tensile strain. Probing spin-polarized transitions into the antibonding eg band provides a measure of the low-spin fraction, both as a function of temperature and time after photoexcitation. It is observed that femtosecond laser pulses destabilize the constant low-spin fraction (˜63%-64%) in equilibrium into a thermally activated state, driven by a subpicosecond change in spin gap Δ. From the time evolution of the low-spin fraction, it is possible to disentangle the thermal and lattice contributions to the spin state. A lattice mediated spin repulsion, identified as the governing factor determining the equilibrium spin state in thin-film LaCoO3, is observed. These results suggests that time-resolved spectroscopy is a sensitive probe of the spin state in LaCoO3 thin films, with the potential to bring forward quantitative insight into the complicated interplay between structure and spin state in LaCoO3.

  7. Sebaceous lipids are essential for water repulsion, protection against UVB-induced apoptosis and ocular integrity in mice.

    Science.gov (United States)

    Dahlhoff, Maik; Camera, Emanuela; Schäfer, Matthias; Emrich, Daniela; Riethmacher, Dieter; Foster, April; Paus, Ralf; Schneider, Marlon R

    2016-05-15

    Sebocytes, which are characterized by lipid accumulation that leads to cell disruption, can be found in hair follicle-associated sebaceous glands (SGs) or in free SGs such as the Meibomian glands in the eyelids. Because genetic tools that allow targeting of sebocytes while maintaining intact epidermal lipids are lacking, the relevance of sebaceous lipids in health and disease remains poorly understood. Using Scd3, which is expressed exclusively in mature sebocytes, we established a mouse line with sebocyte-specific expression of Cre recombinase. Both RT-PCR analysis and crossing into Rosa26-lacZ reporter mice and Kras(G12D) mice confirmed Cre activity specifically in SGs, with no activity in other skin compartments. Importantly, loss of SCD3 function did not cause detectable phenotypical alterations, endorsing the usefulness of Scd3-Cre mice for further functional studies. Scd3-Cre-induced, diphtheria chain A toxin-mediated depletion of sebaceous lipids resulted in impaired water repulsion and thermoregulation, increased rates of UVB-induced epidermal apoptosis and caused a severe pathology of the ocular surface resembling Meibomian gland dysfunction. This novel mouse line will be useful for further investigating the roles of sebaceous lipids in skin and eye integrity.

  8. Linear-scaling calculation of Hartree-Fock exchange energy with non-orthogonal generalised Wannier functions.

    Science.gov (United States)

    Dziedzic, J; Hill, Q; Skylaris, C-K

    2013-12-07

    We present a method for the calculation of four-centre two-electron repulsion integrals in terms of localised non-orthogonal generalised Wannier functions (NGWFs). Our method has been implemented in the ONETEP program and is used to compute the Hartree-Fock exchange energy component of Hartree-Fock and Density Functional Theory (DFT) calculations with hybrid exchange-correlation functionals. As the NGWFs are optimised in situ in terms of a systematically improvable basis set which is equivalent to plane waves, it is possible to achieve large basis set accuracy in routine calculations. The spatial localisation of the NGWFs allows us to exploit the exponential decay of the density matrix in systems with a band gap in order to compute the exchange energy with a computational effort that increases linearly with the number of atoms. We describe the implementation of this approach in the ONETEP program for linear-scaling first principles quantum mechanical calculations. We present extensive numerical validation of all the steps in our method. Furthermore, we find excellent agreement in energies and structures for a wide variety of molecules when comparing with other codes. We use our method to perform calculations with the B3LYP exchange-correlation functional for models of myoglobin systems bound with O2 and CO ligands and confirm that the same qualitative behaviour is obtained as when the same myoglobin models are studied with the DFT+U approach which is also available in ONETEP. Finally, we confirm the linear-scaling capability of our method by performing calculations on polyethylene and polyacetylene chains of increasing length.

  9. Electron-transfer and acid-base properties of a two-electron oxidized form of quaterpyrrole that acts as both an electron donor and an acceptor.

    Science.gov (United States)

    Zhang, Min; E, Wenbo; Ohkubo, Kei; Sanchez-Garcia, David; Yoon, Dae-Wi; Sessler, Jonathan L; Fukuzumi, Shunichi; Kadish, Karl M

    2008-02-21

    Electron-transfer interconversion between the four-electron oxidized form of a quaterpyrrole (abbreviated as P4 for four pyrroles) and the two-electron oxidized form (P4H2) as well as between P4H2 and its fully reduced form (P4H4) bearing analogous substituents in the alpha- and beta-pyrrolic positions was studied by means of cyclic voltammetry and UV-visible spectroelectrochemistry combined with ESR and laser flash photolysis measurements. The two-electron oxidized form, P4H2, acts as both an electron donor and an electron acceptor. The radical cation (P4H2*+) and radical anion (P4H2*-) are both produced by photoinduced electron transfer from dimeric 1-benzyl-1,4-dihydronicotinamide to P4H2, whereas the cation radical form of the compound is also produced by electron-transfer oxidation of P4H2 with [Ru(bpy)3]3+. The ESR spectra of P4H2*+ and P4H2*- were recorded at low temperature and exhibit spin delocalization over all four pyrrole units. Thus, the two-electron oxidized form of the quaterpyrrole (P4H2) displays redox and electronic features analogous to those seen in the case of porphyrins and may be considered as a simple, open-chain model of this well-studied tetrapyrrolic macrocycle. The dynamics of deprotonation from P4H2*+ and disproportionation of P4H2 were examined by laser flash photolysis measurements of photoinduced electron-transfer oxidation and reduction of P4H2, respectively.

  10. Enhanced computational efficiency in the direct determination of the two-electron reduced density matrix from the anti-Hermitian contracted Schrödinger equation with application to ground and excited states of conjugated π-systems

    Energy Technology Data Exchange (ETDEWEB)

    Sand, Andrew M.; Mazziotti, David A., E-mail: damazz@uchicago.edu [Department of Chemistry and The James Franck Institute, The University of Chicago, Chicago, Illinois 60637 (United States)

    2015-10-07

    Determination of the two-electron reduced density matrix (2-RDM) from the solution of the anti-Hermitian contracted Schrödinger equation (ACSE) yields accurate energies and properties for both ground and excited states. Here, we develop a more efficient method to solving the ACSE that uses second-order information to select a more optimal step towards the solution. Calculations on the ground and excited states of water, hydrogen fluoride, and conjugated π systems show that the improved ACSE algorithm is 10-20 times faster than the previous ACSE algorithm. The ACSE can treat both single- and multi-reference electron correlation with the initial 2-RDM from a complete-active-space self-consistent-field (CASSCF) calculation. Using the improved algorithm, we explore the relationship between truncation of the active space in the CASSCF calculation and the accuracy of the energy and 2-RDM from the ACSE calculation. The accuracy of the ACSE, we find, is less sensitive to the size of the active space than the accuracy of other wavefunction methods, which is useful when large active space calculations are computationally infeasible.

  11. Density functional theory and atoms-in-molecule study on the role of two-electron stabilizing interactions in retro Diels-Alder reaction of cycloadducts derived from substituted cyclopentadiene and p-benzoquinone.

    Science.gov (United States)

    Patil, Mahendra P; Sunoj, Raghavan B

    2006-11-07

    A systematic investigation on the cycloreversion reaction of the cycloadduct formed between substituted cyclopentadiene and p-benzoquinone (1-19) is reported at the B3LYP/6-311+G**//B3LYP/6-31G* level of theory. The computed activation barrier exhibits a fairly high sensitivity to the nature of substituents at the C7-position. Gibbs free energy of activation for 1 and 19 are found to be 20.3 and 30.1 kcal mol(-1), respectively, compared to 7, which is estimated to be 24.7 kcal mol(-1). Quantitative analysis of the electronic effects operating in both the cycloadduct as well as the corresponding transition state for the retro Diels-Alder (rDA) reaction performed using the natural bond orbital (NBO) and atoms in molecule (AIM) methods have identified important two-electron stabilizing interactions. Among four major delocalizations, sigma(C7-X) to sigma*(C1-C5) [and to sigma*(C2-C6)] is identified as the key contributing factor responsible for ground state C1-C5 bond elongation, which in turn is found to be crucial in promoting the rDA reaction. A good correlation between the population of antibonding orbital [sigma*(C1-C5)] of the ground state cycloadduct and Gibbs free energy of activation is observed. The importance of factors that modulate ground state structural features in controlling the energetics of rDA reaction is described.

  12. Enhanced computational efficiency in the direct determination of the two-electron reduced density matrix from the anti-Hermitian contracted Schrödinger equation with application to ground and excited states of conjugated π-systems.

    Science.gov (United States)

    Sand, Andrew M; Mazziotti, David A

    2015-10-01

    Determination of the two-electron reduced density matrix (2-RDM) from the solution of the anti-Hermitian contracted Schrödinger equation (ACSE) yields accurate energies and properties for both ground and excited states. Here, we develop a more efficient method to solving the ACSE that uses second-order information to select a more optimal step towards the solution. Calculations on the ground and excited states of water, hydrogen fluoride, and conjugated π systems show that the improved ACSE algorithm is 10-20 times faster than the previous ACSE algorithm. The ACSE can treat both single- and multi-reference electron correlation with the initial 2-RDM from a complete-active-space self-consistent-field (CASSCF) calculation. Using the improved algorithm, we explore the relationship between truncation of the active space in the CASSCF calculation and the accuracy of the energy and 2-RDM from the ACSE calculation. The accuracy of the ACSE, we find, is less sensitive to the size of the active space than the accuracy of other wavefunction methods, which is useful when large active space calculations are computationally infeasible.

  13. Repulsive-SVDD Classification

    Science.gov (United States)

    2015-05-22

    Switzerland 2015 T. Cao et al. (Eds.): PAKDD 2015, Part I, LNAI 9077, pp. 277–288, 2015. DOI: 10.1007/978-3-319-18038-0 22 278 P. Nguyen and D. Tran between the...P. Nguyen and D. Tran References 1. Tax, D.M.J., Duin, R.P.W.: Support vector data description. Machine Learning 54(1), 45–66 ( 2004 ) 2. Schlkopf, B

  14. Floating Chip Mounting System Driven by Repulsive Force of Permanent Magnets for Multiple On-Site SPR Immunoassay Measurements

    Directory of Open Access Journals (Sweden)

    Emi Tamechika

    2012-10-01

    Full Text Available We have developed a measurement chip installation/removal mechanism for a surface plasmon resonance (SPR immunoassay analysis instrument designed for frequent testing, which requires a rapid and easy technique for changing chips. The key components of the mechanism are refractive index matching gel coated on the rear of the SPR chip and a float that presses the chip down. The refractive index matching gel made it possible to optically couple the chip and the prism of the SPR instrument easily via elastic deformation with no air bubbles. The float has an autonomous attitude control function that keeps the chip parallel in relation to the SPR instrument by employing the repulsive force of permanent magnets between the float and a float guide located in the SPR instrument. This function is realized by balancing the upward elastic force of the gel and the downward force of the float, which experiences a leveling force from the float guide. This system makes it possible to start an SPR measurement immediately after chip installation and to remove the chip immediately after the measurement with a simple and easy method that does not require any fine adjustment. Our sensor chip, which we installed using this mounting system, successfully performed an immunoassay measurement on a model antigen (spiked human-IgG in a model real sample (non-homogenized milk that included many kinds of interfering foreign substances without any sample pre-treatment. The ease of the chip installation/removal operation and simple measurement procedure are suitable for frequent on-site agricultural, environmental and medical testing.

  15. Dragon (repulsive guidance molecule RGMb) inhibits E-cadherin expression and induces apoptosis in renal tubular epithelial cells.

    Science.gov (United States)

    Liu, Wenjing; Li, Xiaoling; Zhao, Yueshui; Meng, Xiao-Ming; Wan, Chao; Yang, Baoxue; Lan, Hui-Yao; Lin, Herbert Y; Xia, Yin

    2013-11-01

    Dragon is one of the three members of the repulsive guidance molecule (RGM) family, i.e. RGMa, RGMb (Dragon), and RGMc (hemojuvelin). We previously identified the RGM members as bone morphogenetic protein (BMP) co-receptors that enhance BMP signaling. Our previous studies found that Dragon is highly expressed in the tubular epithelial cells of mouse kidneys. However, the roles of Dragon in renal epithelial cells are yet to be defined. We now show that overexpression of Dragon increased cell death induced by hypoxia in association with increased cleaved poly(ADP-ribose) polymerase and cleaved caspase-3 levels in mouse inner medullary collecting duct (IMCD3) cells. Dragon also inhibited E-cadherin expression but did not affect epithelial-to-mesenchymal transition induced by TGF-β in IMCD3 cells. Previous studies suggest that the three RGM members can function as ligands for the receptor neogenin. Interestingly, our present study demonstrates that the Dragon actions on apoptosis and E-cadherin expression in IMCD3 cells were mediated by the neogenin receptor but not through the BMP pathway. Dragon expression in the kidney was up-regulated by unilateral ureteral obstruction in mice. Compared with wild-type mice, heterozygous Dragon knock-out mice exhibited 45-66% reduction in Dragon mRNA expression, decreased epithelial apoptosis, and increased tubular E-cadherin expression and had attenuated tubular injury after unilateral ureteral obstruction. Our results suggest that Dragon may impair tubular epithelial integrity and induce epithelial apoptosis both in vitro and in vivo.

  16. Floating chip mounting system driven by repulsive force of permanent magnets for multiple on-site SPR immunoassay measurements.

    Science.gov (United States)

    Horiuchi, Tsutomu; Tobita, Tatsuya; Miura, Toru; Iwasaki, Yuzuru; Seyama, Michiko; Inoue, Suzuyo; Takahashi, Jun-ichi; Haga, Tsuneyuki; Tamechika, Emi

    2012-10-17

    We have developed a measurement chip installation/removal mechanism for a surface plasmon resonance (SPR) immunoassay analysis instrument designed for frequent testing, which requires a rapid and easy technique for changing chips. The key components of the mechanism are refractive index matching gel coated on the rear of the SPR chip and a float that presses the chip down. The refractive index matching gel made it possible to optically couple the chip and the prism of the SPR instrument easily via elastic deformation with no air bubbles. The float has an autonomous attitude control function that keeps the chip parallel in relation to the SPR instrument by employing the repulsive force of permanent magnets between the float and a float guide located in the SPR instrument. This function is realized by balancing the upward elastic force of the gel and the downward force of the float, which experiences a leveling force from the float guide. This system makes it possible to start an SPR measurement immediately after chip installation and to remove the chip immediately after the measurement with a simple and easy method that does not require any fine adjustment. Our sensor chip, which we installed using this mounting system, successfully performed an immunoassay measurement on a model antigen (spiked human-IgG) in a model real sample (non-homogenized milk) that included many kinds of interfering foreign substances without any sample pre-treatment. The ease of the chip installation/removal operation and simple measurement procedure are suitable for frequent on-site agricultural, environmental and medical testing.

  17. Screened spin-1 and -1/2 Kondo effect in a triangular quantum dot system with interdot Coulomb repulsion

    Science.gov (United States)

    Xiong, Yong-Chen; Wang, Wei-Zhong; Luo, Shi-Jun; Yang, Jun-Tao; Huang, Hai-Ming

    2017-03-01

    By means of the numerical renormalization group (NRG) technique, we study the low temperature transport property and the phase transition for a triangular triple quantum dot system, including two centered dots (dot 1 and 2) and one side dot (dot 3). We focus on the effect of interdot repulsion V between two centered dots in a wide range of the interdot hopping tij (i,j = 1,2,3). When the hoppings between the centered dot and the side dot are symmetric, i.e., t13 = t23, and that between two centered dots t12 is small, two centered dots form a spin triplet when V is absent, and a totally screened spin-1 Kondo effect is observed. In this case, one has a spin 1 that is partially screened by the leads as in the usual spin-1 Kondo model, and the remaining spin 1/2 degree of freedom forms a singlet with the side dot. As V is large enough, one of the centered dots is singly occupied, while the other one is empty. The spin-1/2 Kondo effect is found when t13 is small. For large t12, two centered dots form a spin singlet when V = 0, leading to zero conductance. As V is large enough, the spin-1/2 Kondo effect is recovered in the case of small t13. For asymmetric t13≠t23 and small t12, a crossover is found as V increases in comparison with a first order quantum phase transition for the symmetric case. In the regime of large V, the spin-1/2 Kondo effect could also be found when both t13 and t23 are small. We demonstrate the present model is similar to the side-coupled double dot system in some appropriate regimes, and it appears as a possible realization of side-controllable molecular electronics and spintronics devices.

  18. Casimir-Lifshitz interaction between ZnO and SiO2 nanorods in bromobenzene: retardation effects turn the interaction repulsive at intermediate separations

    CERN Document Server

    Boström, Mathias; Baldissera, Gustavo; Persson, Clas; Ninham, Barry W

    2012-01-01

    We consider the interaction between a ZnO nanorod and a SiO2 nanorod in bromobenzene. Using optical data for the interacting objects and ambient we calculate the force - from short-range attractive van der Waals force to intermediate range repulsive Casimir-Lifshitz force to long range entropically driven attraction. The nonretarded van der Waals interaction is attractive at all separations. We demonstrate a retardation driven repulsion at intermediate separations. At short separations (in the nonretarded limit) and at large separations (in the classical limit) the interaction is attractive. These effects can be understood from an analysis of multiple crossings of the dielectric functions of the three media as functions of imaginary frequencies.

  19. Repulsive axon guidance by Draxin is mediated by protein Kinase B (Akt), glycogen synthase kinase-3β (GSK-3β) and microtubule-associated protein 1B.

    Science.gov (United States)

    Meli, Rajeshwari; Weisová, Petronela; Propst, Friedrich

    2015-01-01

    Draxin is an important axon guidance cue necessary for the formation of forebrain commissures including the corpus callosum, but the molecular details of draxin signaling are unknown. To unravel how draxin signals are propagated we used murine cortical neurons and genetic and pharmacological approaches. We found that draxin-induced growth cone collapse critically depends on draxin receptors (deleted in colorectal cancer, DCC), inhibition of protein kinase B/Akt, activation of GSK-3β (glycogen synthase kinase-3β) and the presence of microtubule-associated protein MAP1B. This study, for the first time elucidates molecular events in draxin repulsion, links draxin and DCC to MAP1B and identifies a novel MAP1B-depenent GSK-3β pathway essential for chemo-repulsive axon guidance cue signaling.

  20. Model Fitting Versus Curve Fitting: A Model of Renormalization Provides a Better Account of Age Aftereffects Than a Model of Local Repulsion.

    Science.gov (United States)

    O'Neil, Sean F; Mac, Amy; Rhodes, Gillian; Webster, Michael A

    2015-12-01

    Recently, we proposed that the aftereffects of adapting to facial age are consistent with a renormalization of the perceived age (e.g., so that after adapting to a younger or older age, all ages appear slightly older or younger, respectively). This conclusion has been challenged by arguing that the aftereffects can also be accounted for by an alternative model based on repulsion (in which facial ages above or below the adapting age are biased away from the adaptor). However, we show here that this challenge was based on allowing the fitted functions to take on values which are implausible and incompatible across the different adapting conditions. When the fits are constrained or interpreted in terms of standard assumptions about normalization and repulsion, then the two analyses both agree in pointing to a pattern of renormalization in age aftereffects.

  1. Phosphorylation of Rab-coupling protein by LMTK3 controls Rab14-dependent EphA2 trafficking to promote cell:cell repulsion.

    Science.gov (United States)

    Gundry, Christine; Marco, Sergi; Rainero, Elena; Miller, Bryan; Dornier, Emmanuel; Mitchell, Louise; Caswell, Patrick T; Campbell, Andrew D; Hogeweg, Anna; Sansom, Owen J; Morton, Jennifer P; Norman, Jim C

    2017-03-15

    The Rab GTPase effector, Rab-coupling protein (RCP) is known to promote invasive behaviour in vitro by controlling integrin and receptor tyrosine kinase (RTK) trafficking, but how RCP influences metastasis in vivo is unclear. Here we identify an RTK of the Eph family, EphA2, to be a cargo of an RCP-regulated endocytic pathway which controls cell:cell repulsion and metastasis in vivo. Phosphorylation of RCP at Ser(435) by Lemur tyrosine kinase-3 (LMTK3) and of EphA2 at Ser(897) by Akt are both necessary to promote Rab14-dependent (and Rab11-independent) trafficking of EphA2 which generates cell:cell repulsion events that drive tumour cells apart. Genetic disruption of RCP or EphA2 opposes cell:cell repulsion and metastasis in an autochthonous mouse model of pancreatic adenocarcinoma-whereas conditional knockout of another RCP cargo, α5 integrin, does not suppress pancreatic cancer metastasis-indicating a role for RCP-dependent trafficking of an Eph receptor to drive tumour dissemination in vivo.

  2. Performance Limits of Photoelectrochemical CO2 Reduction Based on Known Electrocatalysts and the Case for Two-Electron Reduction Products

    DEFF Research Database (Denmark)

    Vesborg, Peter Christian Kjærgaard; Seger, Brian

    2016-01-01

    Solar-drivenreduction of CO2 to solar fuels as an alternative to H2 via water splitting is an intriguing proposition. We modelthe solar-to-fuel (STF) efficiencies using realistic parameters basedon recently reported CO2 reduction catalysts with a highperformance tandem photoabsorber structure. CO...... and formate, whichare both two-electron reduction products, offer STF efficiencies (20.0%and 18.8%) competitively close to that of solar H2 (21.8%)despite markedly worse reduction catalysis. The slightly lower efficiencytoward carbon products is mainly due to electrolyte resistance, notoverpotential. Using...... a cell design where electrolyte resistance isminimized makes formate the preferred product from an efficiency standpoint(reaching 22.7% STF efficiency). On the other hand, going beyond a2 electron reduction reaction, the more highly reduced products seemunviable with presently available electrocatalysts...

  3. Time-dependent renormalized natural orbital theory applied to the two-electron spin-singlet case: ground state, linear response, and autoionization

    CERN Document Server

    Brics, M

    2013-01-01

    Favorably scaling numerical time-dependent many-electron techniques such as time-dependent density functional theory (TDDFT) with adiabatic exchange-correlation potentials typically fail in capturing highly correlated electron dynamics. We propose a method based on natural orbitals, i.e., the eigenfunctions of the one-body reduced density matrix, that is almost as inexpensive numerically as adiabatic TDDFT, but which is capable of describing correlated phenomena such as doubly excited states, autoionization, Fano profiles in the photoelectron spectra, and strong-field ionization in general. Equations of motion (EOM) for natural orbitals and their occupation numbers have been derived earlier. We show that by using renormalized natural orbitals (RNO) both can be combined into one equation governed by a hermitian effective Hamiltonian. We specialize on the two-electron spin-singlet system, known as being a "worst case" testing ground for TDDFT, and employ the widely used, numerically exactly solvable, one-dimens...

  4. Zn-catalyzed enantio- and diastereoselective formal [4 + 2] cycloaddition involving two electron-deficient partners: asymmetric synthesis of piperidines from 1-azadienes and nitro-alkenes.

    Science.gov (United States)

    Chu, John C K; Dalton, Derek M; Rovis, Tomislav

    2015-04-08

    We report a catalytic asymmetric synthesis of piperidines through [4 + 2] cycloaddition of 1-azadienes and nitro-alkenes. The reaction uses earth abundant Zn as catalyst and is highly diastereo- and regioselective. A novel BOPA ligand (F-BOPA) confers high reactivity and enantioselectivity in the process. The presence of ortho substitution on the arenes adjacent to the bis(oxazolines) was found to be particularly impactful, due to limiting the undesired coordination of 1-azadiene to the Lewis acid and thus allowing the reaction to be carried out at lower temperature. A series of secondary kinetic isotope effect studies using a range of ligands implicates a stepwise mechanism for the transformation, involving an initial Michael-type addition of the imine to the nitro-alkene followed by a cyclization event. The stepwise mechanism obviates the electronic requirement inherent to a concerted mechanism, explaining the successful cycloaddition between two electron-deficient partners.

  5. Information Exchange via Surface Modified Resonance Energy Transfer

    CERN Document Server

    Boström, Mathias; Huang, Dan; Ninham, Barry W; Sernelius, Bo E

    2013-01-01

    The theory is presented for resonance interaction between two atoms in an excited configuration: one atom, the "receptor" of information (i.e. energy), adsorbed on a phospholipid surface and the other atom, the "emitter" of information (i.e. energy), a long distance away. The dielectric function for a specific phospholipid membrane is obtained from density functional theory calculations. We present numerical results comparing the range and magnitude of non-specific Casimir-Polder interactions with the much more long-ranged, and highly specific, resonance interaction. A study of the resonance interaction with one or both atoms adsorbed on a phospholipid membrane surface reveals a possibility to have a cross over from attraction to repulsion or from repulsion to attraction at separations between receptor and emitter atoms exceeding several hundred {\\AA}ngstr\\"oms. The energy transfer and the observed transitions in the sign of the interaction energies near surfaces provide potential new ways to start recognitio...

  6. Binding energies of hypernuclei and hypernuclear interactions

    Energy Technology Data Exchange (ETDEWEB)

    Bodmer, A.R. [Argonne National Lab., IL (United States)]|[Univ. of Illinois, Chicago, IL (United States). Dept. of Physics; Murali, S.; Usmani, Q.N. [Jamia Millia Islamia, New Delhi (India). Dept. of Physics

    1996-05-01

    In part 1 the effect of nuclear core dynamics on the binding energies of {Lambda} hypernuclei is discussed in the framework of variational correlated wave functions. In particular, the authors discuss a new rearrangement energy contribution and its effect on the core polarization. In part 2 they consider the interpretation of the {Lambda} single-particle energy in terms of basic {Lambda}-nuclear interactions using a local density approximation based on a Fermi hypernetted chain calculation of the A binding to nuclear matter. To account for the data strongly repulsive 3-body {Lambda}NN forces are required. Also in this framework they discuss core polarization for medium and heavier hypernuclei.

  7. One-photon two-electron processes in helium close to the double ionization threshold; Diexcitation electronique de l'helium par un photon au voisinage du seuil de double ionisation

    Energy Technology Data Exchange (ETDEWEB)

    Bouri, C

    2007-04-15

    This work presents a study of the {sup 1}P{sup 0} excited states of He that can be reached by absorption of a single photon carrying an energy close to the double ionization threshold (DIT) (79 eV). Above the DIT, these states are the double continuum states; below, they are the double excited states. These two types of states are tightly coupled to the single continuum states with or without excitation of the residual ion He{sup +}, owing to their degeneracy in energy. In a one-photon process, these states can only be formed owing to the electronic correlations in the system which must be well described to obtain quantitative good results. Our study is a part of the work which aims at a united description of all these doubly excited, ionized-excited, and double continuum states. We use the Hyperspherical R-Matrix with Semiclassical Outgoing Waves (HRM-SOW) method, initially dedicated to double photoionization studies. We extend it to extract information on the single continuum. This extension allows us to compute cross sections of single photoionization with or without excitation up to n 50 for an excess of 100 meV just above the double ionization threshold. A deep insight into this process is given by a partial waves analysis. The results obtained shed light on the key role of angular and radial correlations. The numerous data we obtain on double and single ionization allow us to establish a continuity relation between these two processes. We show that single ionization with an infinite excitation of the residual ion merges into double photoionization when the excess energy is redistributed between the two electrons. It appears that this relation is valid not only for low but also for high photon energies. Since the HRM-SOW can produce the integrated cross section for double photoionization with high accuracy in the low energy domain, we check the Wannier threshold law. The parameters extracted support strongly this threshold law, and are in good agreement with

  8. Precision cosmological measurements: independent evidence for dark energy

    OpenAIRE

    Bothun, Greg; Hsu, Stephen D.H.; Murray, Brian

    2006-01-01

    Using recent precision measurements of cosmological paramters, we re-examine whether these observations alone, independent of type Ia supernova surveys, are sufficient to imply the existence of dark energy. We find that best measurements of the age of the universe $t_0$, the Hubble parameter $H_0$ and the matter fraction $\\Omega_m$ strongly favor an equation of state defined by ($w < -1/3$). This result is consistent with the existence of a repulsive, acceleration-causing component of energy ...

  9. Charge-transfer energy in closed-shell ion-atom interactions. [for H and Li ions in He

    Science.gov (United States)

    Alvarez-Rizzatti, M.; Mason, E. A.

    1975-01-01

    The importance of charge-transfer energy in the interactions between closed-shell ions and atoms is investigated. Ab initio calculations on H(plus)-He and Li(plus)-He are used as a guide for the construction of approximate methods for the estimation of the charge-transfer energy for more complicated systems. For many alkali ion-rate gas systems the charge-transfer energy is comparable to the induction energy in the region of the potential minimum, although for doubly charged alkaline-earth ions in rare gases the induction energy always dominates. Surprisingly, an empirical combination of repulsion energy plus asymptotic induction energy plus asymptotic dispersion energy seems to give a fair representation of the total interaction, especially if the repulsion energy is parameterized, despite the omission of any explicit charge-transfer contribution. More refined interaction models should consider the charge-transfer energy contribution.

  10. The role of higher-multipolar and repulsive forces in the calculation of collision-broadened line-widths of linear molecules

    Science.gov (United States)

    Varanasi, P.; Sarangi, S.

    1974-01-01

    Collision-broadened line widths in CO-CO2 and CO-O2 collisions have been calculated by incorporating interactions due to octopoles and hexadecapoles and short-range repulsive interactions into Anderson's (1949) theory. It is shown how these higher-order interactions can be manipulated to yield good agreement with experimental data. A critical evaluation of this totally empirical manipulation suggests that a thorough revision of the theory is required for all but simple dipole-dipole interactions. In the process of the evaluation, the values of the multipole moments are discussed.

  11. Accompanying coordinate expansion and recurrence relation method using a transfer relation scheme for electron repulsion integrals with high angular momenta and long contractions

    Energy Technology Data Exchange (ETDEWEB)

    Hayami, Masao [Department of Chemistry and Biochemistry, School of Advanced Science and Engineering, Waseda University, Tokyo 169-8555 (Japan); Seino, Junji [Research Institute for Science and Engineering, Waseda University, Tokyo 169-8555 (Japan); Nakai, Hiromi, E-mail: nakai@waseda.jp [Department of Chemistry and Biochemistry, School of Advanced Science and Engineering, Waseda University, Tokyo 169-8555 (Japan); Research Institute for Science and Engineering, Waseda University, Tokyo 169-8555 (Japan); CREST, Japan Science and Technology Agency, Saitama 332-0012 (Japan); Elements Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto University, Katsura, Kyoto 615-8520 (Japan)

    2015-05-28

    An efficient algorithm for the rapid evaluation of electron repulsion integrals is proposed. The present method, denoted by accompanying coordinate expansion and transferred recurrence relation (ACE-TRR), is constructed using a transfer relation scheme based on the accompanying coordinate expansion and recurrence relation method. Furthermore, the ACE-TRR algorithm is extended for the general-contraction basis sets. Numerical assessments clarify the efficiency of the ACE-TRR method for the systems including heavy elements, whose orbitals have long contractions and high angular momenta, such as f- and g-orbitals.

  12. A new result on the existence of periodic solutions for Liénard equations with a singularity of repulsive type.

    Science.gov (United States)

    Lu, Shiping

    2017-01-01

    In this paper, the problem of the existence of a periodic solution is studied for the second order differential equation with a singularity of repulsive type [Formula: see text] where [Formula: see text] is singular at [Formula: see text], φ and h are T-periodic functions. By using the continuation theorem of Manásevich and Mawhin, a new result on the existence of positive periodic solution is obtained. It is interesting that the sign of the function [Formula: see text] is allowed to change for [Formula: see text].

  13. Position-space renormalization-group investigation of the spin-3/2 Blume-Emery-Griffiths model with repulsive biquadratic coupling

    Science.gov (United States)

    Bakchich, A.; El Bouziani, M.

    2001-01-01

    Phase transitions of a four-component lattice gas or spin-3/2 Blume-Emery-Griffiths model, with a single-ion uniaxial anisotropy and nearest-neighbour pair interactions, both bilinear and biquadratic, are investigated for two-dimensional lattices using an approximate renormalization-group approach of the Migdal-Kadanoff type. The set of fixed points and flows provide the characteristic phase diagrams, in the case of repulsive biquadratic interaction, featuring four ordered phases including high-entropy ferrimagnetic and staggered quadrupolar phases. Successive phase transitions and multicritical points are also found.

  14. How is the water molecule activated on metalloporphyrins? Oxygenation of substrates induced through one-photon/two-electron conversion in artificial photosynthesis by visible light.

    Science.gov (United States)

    Shimada, Tetsuya; Kumagai, Akihiro; Funyu, Shigeaki; Takagi, Shinsuke; Masui, Dai; Nabetani, Yu; Tachibana, Hiroshi; Tryk, Donald A; Inoue, Haruo

    2012-01-01

    The reaction mechanism of the highly efficient (phi = 0.60), selective photochemical epoxidation of alkenes sensitized by CO-coordinated tetra(2,4,6-trimethyl)phenylporphyrinatoruthenium(II) (Ru(II)TMP(CO)), with water acting both as an electron and oxygen atom donor, was investigated. The steady-state light irradiation of the reaction mixture indicated the formation of the Ru(II)TMP (CO) cation radical under neutral conditions, which was effectively trapped by an hydroxide ion to regenerate the starting sensitizer. By means of a laser flash photolysis experiment, the formation of the cation radical as the primary process from the triplet excited state of Ru(II)TMP(CO) was clearly observed. Four kinds of transients were detected in completely different ranges of the delay time: the excited triplet state of Ru(II)TMP(CO) [delay time region reaction mechanism was revealed that involves RuTMP(CO) cation radical formation from the triplet excited state of the sensitizer, followed by attack of an hydroxide ion to form an hydroxyl-coordinated Ru-porphyrin (Intermediate [I]) and subsequent reaction with cyclohexene to form Intermediate [II]. The kinetics for each step of the successive processes was carefully analyzed and their rate constants were determined. The two-electron oxidation of water by one-photon irradiation, as revealed in the photochemical epoxidation, is proposed to be one of the more promising candidates to get through the bottleneck of water oxidation in artificial photosynthesis.

  15. Influence of variations in the electron-electron interaction on the ground state metric space "band structure" of a two-electron magnetic system

    Science.gov (United States)

    Sharp, P. M.; D'Amico, I.

    2016-02-01

    We consider a model system of two electrons confined in a two-dimensional harmonic oscillator potential, with the electrons interacting via an α / r2 potential, and subject to a magnetic field applied perpendicular to the plane of confinement. Our results show that variations in the strength of the electron-electron interaction generate a "band structure" in ground state metric spaces, which shares many characteristics with those generated as a result of varying the confinement potential. In particular, the metric spaces for wavefunctions, particle densities, and paramagnetic current densities all exhibit distinct "bands" and "gaps". The behavior of the polar angle of the bands also shares traits with that obtained by varying the confinement potential, but the behavior of the arc lengths of the bands on the metric space spheres can be seen to be different for the two cases and opposite for a large range of angular momentum values. The findings here and in Refs. [1,2] demonstrate that the "band structure" that arises in ground state metric spaces when a magnetic field is applied is a robust feature.

  16. Ytterbocenes as one- and two-electron reductants in their reactions with diazadienes: YbIII mixed-ligand bent-sandwich complexes containing a dianion of diazabutadiene.

    Science.gov (United States)

    Trifonov, Alexander A; Borovkov, Ivan A; Fedorova, Elena A; Fukin, Georgii K; Larionova, Joulia; Druzhkov, Nikolai O; Cherkasov, Vladimir K

    2007-01-01

    Ytterbocene [Yb(C(5)MeH(4))(2)(thf)(2)] reacts with diazabutadiene 2,6-iPr(2)C(6)H(3)-N=CH-CH=N-C(6)H(3)iPr(2)-2,6 (DAD) as a one-electron reductant to afford a bis(cyclopentadienyl) Yb(III) derivative containing a DAD radical anion [Yb(C(5)MeH(4))(2)(dad(-.))]. However, ytterbocenes [YbCp*(2)(thf)(2)] (Cp*=C(5)Me(5), C(5)Me(4)H) coordinated by sterically demanding cyclopentadienyl ligands act as two-electron reductants in their reactions with DAD. These reactions occur by abstraction of one Cp* ring and result in the formation of novel Yb(III) mixed-ligand bent-sandwich complexes, [YbCp*(dad)(thf)], in which the dianion of DAD has an uncommon terminal eta(4)-coordination to the ytterbium atom. The variable-temperature magnetic measurements of complex [Yb(C(5)Me(5))(dad)(thf)] suggest the existence of redox tautomerism for this compound.

  17. Investigations of the Lamb shift in heavy one and two electron systems; Untersuchungen zur Lamb-Verschiebung in schweren Ein- und Zwei-Elektronen-Systemen

    Energy Technology Data Exchange (ETDEWEB)

    Reuschl, Regina

    2008-07-01

    Experiments on the 1s Lamb-shift in heavy H-like ions and on the intra-shell transitions in heavy He-like systems have been performed. These investigations are of particular interest to verify the validity of quantum electrodynamics (QED) in extremely strong Coulomb fields. In addition, in heavy systems not only QED but also relativistic effects start to play a key role. The experiments have been performed at the gas-jet target of the experimental storage ring (ESR) at GSI. In an experiment with He-like uranium we were able to directly measure the intra-shell transition 2{sup 3}P{sub 2}{yields}2{sup 3}S{sub 1}, in a high-Z system for the very first time. This has been achieved by combining the results from a high-resolution Bragg crystal-spectrometer and a standard planar Germanium detector. A fit of the experimental spectrum with data obtained from a simulation shows, the theoretical predictions describe the transition dynamics very well in this two-electron system. Another experiment has been performed on H-like lead to investigate the 1s Lamb-shift in heavy H-like systems. Here, a high-resolution Laue crystal-spectrometer has been commissioned together with novel high-resolution two dimensional micro-strip Ge-detectors. The combination of both instruments is a very promising tool for future high-precision X-ray experiments. (orig.)

  18. 磁悬浮飞轮电池系统中悬浮斥力研究%Permanent Magnet Levitation Repulsion in Flywheel Energy Storage System

    Institute of Scientific and Technical Information of China (English)

    阚超豪; 任泰安; 马伯

    2015-01-01

    磁悬浮飞轮电池具有功率密度大、充电快、寿命长等特点.而永磁体之间斥力是支撑飞轮悬浮的力源之一,是储能系统实现高效运行的必要条件.本文首先对内、外径分别为70 mm、91 mm,厚度为4 mm的圆环形永磁体建立3D静态场有限元模型,分析了永磁体及周围磁感应强度分布;然后通过三维瞬态场研究其在距离、厚度、内外半径以及介质材料对永磁体之间斥力的影响,并针对改变介质材料使永磁体间的斥力出现不同的原因进行了比较详细的分析;最后通过实验测量,结果与仿真相符.

  19. SSeCKS/AKAP12 induces repulsion between human prostate cancer and microvessel endothelial cells through the activation of Semaphorin 3F.

    Science.gov (United States)

    Xie, Wen; Su, Wei; Zhang, Lijuan; Shang, Qingkun; Su, Bing

    2017-09-02

    Metastasis remains the primary cause of prostate cancer related death. Cancer cells need to contact endothelial cells and disrupt endothelial junctions to cross the endothelium for invasion and metastasis. The suppression of heterotypic repulsion between cancer and endothelial cells allows cancer cells to invade into the surrounding tissue. Here, we demonstrate that SSeCKS/AKAP12 induced repulsion between human prostate cancer and microvessel endothelial cells, which was mediated by an angiogenesis inhibitor Semaphorin 3F. Moreover, we examined AKAP12 and Semaphorin 3F mRNA expression in 42 prostate cancer and 30 benign prostatic hyperplasia tissue samples, and found that the expression of AKAP12 and Semaphorin 3F mRNA was inversely associated with the degree of aggressiveness of prostate cancer cells and tissues. An ordinal logistic regression analysis indicates that there is a positive association between the expression of AKAP12 and Semaphorin 3F in prostate cancer, suggesting that the activation of Semaphorin 3F by SSeCKS/AKAP12 may be involved in prostate cancer progression and metastasis. Copyright © 2017 Elsevier Inc. All rights reserved.

  20. Dissection of two quantitative trait loci for grain weight linked in repulsion on the long arm of chromosome 1 of rice(Oryza sativa L.)

    Institute of Scientific and Technical Information of China (English)

    Liang; Guo; Kai; Wang; Junyu; Chen; Derun; Huang; Yeyang; Fan; Jieyun; Zhuang

    2013-01-01

    Grain weight is a key determinant of grain yield in rice. Three sets of rice populations with overlapping segregating regions in isogenic backgrounds were established in the generations of BC2 F5, BC2 F6 and BC2 F7, derived from Zhenshan 97 and Milyang 46, and used for dissection of quantitative trait loci(QTL) for grain weight. Two QTL linked in repulsion phase on the long arm of chromosome 1 were separated. One was located between simple sequence repeat(SSR) markers RM11437 and RM11615, having a smaller additive effect with the enhancing allele from the maintainer line Zhenshan 97 and a partially dominant effect for increasing grain weight. The other was located between SSR markers RM11615 and RM11800, having a larger additive effect with the enhancing allele from the restorer line Milyang 46 and a partially dominant effect for increasing grain weight. When the two QTL segregated simultaneously, a residual additive effect with the enhancing allele from Milyang 46 and an over-dominance effect for increasing grain weight were detected. This suggests that dominant QTL linked in repulsion phase might play an important role in heterosis in rice. Our study also indicates that the use of populations with overlapping segregating regions in isogenic backgrounds is helpful for the dissection of minor linked QTL.

  1. (光压)斥力相互作用在自然界客观存在的宏观证据%Macro evidence of objective reality of the (light pressure)repulsive force interaction in nature

    Institute of Scientific and Technical Information of China (English)

    宋贯一

    2012-01-01

    It is well known that a large number of stars shed light and radiation through out in the universe. Although discovered and verified in 1901, the solar pressure has not been accepted as a natural power due to the repulsive force (solar pressure) interacted each other performed in macro substance (celestial bodies) , which doesn' t shown under the disguise of solar system (solar radiation pressure). that's to say, whether and what changes of macro movement state of the earth happened under solar pressure is the key to confirm the existence of repulsive force as a natural power. A series discoveries by the author shown as below, solar pressure, earth rotation and revolution consists of natural "rolling mill" similar to metal plastic manufacture, through which the solar energy transferred to the earth and expressed as crustal "crushing extension effect" in term of such coupled mechanism in 1991, solar pressure repulsive force is the only factors to control crustal movement and earthquake in 1999, the existence of solar pressure, earth rotation and revolution and obliquity of the ecliptic constitute a physical mechanism as "wobble" means solar energy coupled in earth-sun system in 1992, solar pressure repulsive force is the key to initiate oscillation of rotation axis and generate pole shift and seasonal changes of velocity of earth rotation in 2006 and 2011. All above mentioned make up persuasive evidences given rise to the natural objectivity of light pressure interaction, which play the equal importance to the cosmic evolution as "gravity".%在宇宙中,众多恒星发出的光线充斥于万物之间.光压虽然早在1901年就被人们发现和试验证实,但一直未把它作为一种客观存在的自然力看待.其原因是(光压)斥力相互作用(自然力)主要表现在宇观物体(天体)上,在太阳系内的(太阳光压)斥力作用下,能否证明地球物质的宏观运动状态发生了变化及发生了什么样的变化,则是人们把(光压)

  2. Cosmic Acceleration, Dark Energy and Fundamental Physics

    CERN Document Server

    Turner, Michael Stanley

    2007-01-01

    A web of interlocking observations has established that the expansion of the Universe is speeding up and not slowing, revealing the presence of some form of repulsive gravity. Within the context of general relativity the cause of cosmic acceleration is a highly elastic (p\\sim -rho), very smooth form of energy called ``dark energy'' accounting for about 75% of the Universe. The ``simplest'' explanation for dark energy is the zero-point energy density associated with the quantum vacuum; however, all estimates for its value are many orders-of-magnitude too large. Other ideas for dark energy include a very light scalar field or a tangled network of topological defects. An alternate explanation invokes gravitational physics beyond general relativity. Observations and experiments underway and more precise cosmological measurements and laboratory experiments planned for the next decade will test whether or not dark energy is the quantum energy of the vacuum or something more exotic, and whether or not general relati...

  3. The in-medium isovector pi N amplitude from low energy pion scattering

    CERN Document Server

    Friedman, E; Breitschopf, J; Clement, H; Denz, H; Doroshkevich, E; Erhardt, A; Hofman, G J; Meier, R; Wagner, G J; Yaari, G

    2004-01-01

    Differential cross sections for elastic scattering of 21.5 MeV positive and negative pions by Si, Ca, Ni and Zr have been measured as part of a study of the pion-nucleus potential across threshold. The `anomalous' repulsion in the s-wave term was observed, as is the case with pionic atoms. The extra repulsion can be accounted for by a chiral-motivated model where the pion decay constant is modified in the medium. Unlike in pionic atoms, the anomaly cannot be removed by merely introducing an empirical on-shell energy dependence.

  4. In-medium isovector piN amplitude from low-energy pion scattering.

    Science.gov (United States)

    Friedman, E; Bauer, M; Breitschopf, J; Clement, H; Denz, H; Doroshkevich, E; Erhardt, A; Hofman, G J; Meier, R; Wagner, G J; Yaari, G

    2004-09-17

    Differential cross sections for elastic scattering of 21.5 MeV positive and negative pions by Si, Ca, Ni, and Zr have been measured as part of a study of the pion-nucleus potential across the threshold. The "anomalous" repulsion in the s-wave term was observed, as is the case with pionic atoms. The extra repulsion can be accounted for by a chiral-motivated model where the pion decay constant is modified in the medium. Unlike in pionic atoms, the anomaly cannot be removed by merely introducing an empirical on-shell energy dependence.

  5. In-Medium Isovector πN Amplitude from Low-Energy Pion Scattering

    Science.gov (United States)

    Friedman, E.; Bauer, M.; Breitschopf, J.; Clement, H.; Denz, H.; Doroshkevich, E.; Erhardt, A.; Hofman, G. J.; Meier, R.; Wagner, G. J.; Yaari, G.

    2004-09-01

    Differential cross sections for elastic scattering of 21.5MeV positive and negative pions by Si, Ca, Ni, and Zr have been measured as part of a study of the pion-nucleus potential across the threshold. The “anomalous” repulsion in the s-wave term was observed, as is the case with pionic atoms. The extra repulsion can be accounted for by a chiral-motivated model where the pion decay constant is modified in the medium. Unlike in pionic atoms, the anomaly cannot be removed by merely introducing an empirical on-shell energy dependence.

  6. Zero-point energy of confined fermions

    Energy Technology Data Exchange (ETDEWEB)

    Milton, K.A.

    1980-01-01

    A closed form for the reduced Green's function of massless fermions in the interior of a spherical bag is obtained. In terms of this Green's function, the corresponding zero-point or Casimir energy is computed. It is proposed that a resulting quadratic divergence can be absorbed by renormalizing a suitable parameter in the bag model (that is, absorbed by a contact term). The residual Casimir stress is attractive, but smaller than the repulsive Casimir stress of gluons in the model. The result for the total zero-point energy is in substantial disagreement with bag model phenomenological values.

  7. SINGLE-PARTICLE SELF-ENERGY AND OPTICAL CONDUCTIVITY OF THE SIMPLIFIED HUBBARD-MODEL

    NARCIS (Netherlands)

    de Vries, Pedro; Michielsen, Kristel; Raedt, Hans De

    1994-01-01

    It is shown that the single-particle self-energy of the one and two-dimensional simplified Hubbard model exhibits different behavior characterized by Fermi-liquid, non-Fermi-liquid quasiparticle, or non-quasiparticle excitations, as a function of the strength of the on-site Coulomb repulsion U, temp

  8. A Novel, High Energy-Density Electrical Storage Device for Electric Weapons

    Science.gov (United States)

    1992-08-25

    18 I. Task Objectives The primary object of the Phase I effort was to design a Million...field, which drives current at the voltage needed to power a variety of electric weapons such railguns, coilguns , and directed energy devices. Three... inductive , double ring circuit. Tremendous repulsion forces are exerted on the rings when the current circulation reaches Meg-Amp current levels. One

  9. Analysis of Characteristics of Micromachined Electrostatic Repulsive Actuator%微加工静电排斥驱动器特性分析

    Institute of Scientific and Technical Information of China (English)

    陶逢刚; 姚军; 汪为民; 庄须叶; 张恒; 胡放荣

    2011-01-01

    基于非均匀电场可产生静电排斥力的原理,设计制造了单元尺寸为300 μm的MEMS静电排斥型离面驱动器.此驱动器不受静电吸合效应的限制,行程较传统静电吸引型驱动器有显著提高.利用表面硅工艺完成了该驱动器的加工.为研究静电排斥型驱动器的动态响应特性,建立了该驱动器的等效模型并利用数值计算方法分析了驱动器的压膜阻尼特性和幅频特性.采用白光干涉仪对微驱动器进行了静态和动态测试,测试结果表明,所设计的MEMS静电排斥驱动器在100V的电压下实现了2.1μm的驱动位移,工作带宽为2kHz,具有较快的响应速度.%Based upon the principle that an asymmetric electric field can generate a repulsive force, a micro out-of-plane electrostatic repulsive actuator with a unit dimension of 300 urn is designed and fabricated. The stroke of this kind of actuator is far larger than the traditional attractive actuators for it is not limited by the "Pull-in" phenomenon. The actuator is prepared using a surface micromachining polysilicon processes. To study the dynamic performance of the actuator, an equivalent model of the electrostatic repulsive micro driver is proposed. The squeeze air film damping -effect and frequency response of the micro driver are analyzed based upon the numerical method. The static and dynamic characteristics of the actuator are tested using a white light interferometer. The results show that the static displacement of this kind of actuator reaches 2.1 μm at 100 V, and the actuator has a wide working bandwidth of 2 kHz and a fast response μ

  10. Sorption Energy Maps of Clay Mineral Surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Cygan, Randall T.; Kirkpatrick, R. James

    1999-07-19

    A molecular-level understanding of mineral-water interactions is critical for the evaluation and prediction of the sorption properties of clay minerals that may be used in various chemical and radioactive waste disposal methods. Molecular models of metal sorption incorporate empirical energy force fields, based on molecular orbital calculations and spectroscopic data, that account for Coulombic, van der Waals attractive, and short-range repulsive energies. The summation of the non-bonded energy terms at equally-spaced grid points surrounding a mineral substrate provides a three dimensional potential energy grid. The energy map can be used to determine the optimal sorption sites of metal ions on the exposed surfaces of the mineral. By using this approach, we have evaluated the crystallographic and compositional control of metal sorption on the surfaces of kaolinite and illite. Estimates of the relative sorption energy and most stable sorption sites are derived based on a rigid ion approximation.

  11. Bromine oxidation of a nickel(II) bis(oxime-imine) complex. Evidence for a single-step outer-sphere two-electron transfer

    Energy Technology Data Exchange (ETDEWEB)

    Lappin, A.G.; Osvath, P.; Baral, S.

    1987-09-23

    The kinetics and mechanism of the two-electron oxidation of the sexidentate bis(oxime-imine) complex of nickel(II), (Ni/sup II/L) (I), by bromine have been investigated in bromide ion media over the pH range 3.1-7.6 at 25/sup 0/C and 1.0 M ionic strength. In the presence of an excess of bromine or nickel(II), oxidation is monophasic, and the initial product is (Ni/sup IV/L)/sup 2 +/, a formal nickel(IV) species that undergoes subsequent reactions to give an unknown oxidation product with excess bromine at pH > 6 or to give (Ni/sup III/L)/sup +/ by comproportionation with excess nickel(II) at pH > 5. The sole kinetically important oxidant is Br/sub 2/, and second-order rate constants for reaction of (Ni/sup II/L) and its protonated form (Ni/sup II/LH)/sup +/ are 2.1 x 10/sup 7/ and 7.1 x 10/sup 5/ M/sup -1/ s/sup -1/, respectively. These rate constants are in line with a rate-determining single-electron-transfer reaction, and the proposed mechanism involves formation of a transient ion pair (Ni/sup III/L/sup +/,Br/sub 2//sup -/ in which the rate of subsequent electron transfer is comparable with the rate of ion-pair dissociation. In addition, the pulse-radiolysis technique has been used to investigate the reactions of nickel(II) with Br/sub 2//sup -/ to give (Ni/sup III/L)/sup +/, and rate constants for (Ni/sup II/L) and (Ni/sup II/LH)/sup +/ are 8.5 x 10/sup 8/ and 2.7 x 10/sup 8/ M/sup -1/ S/sup -1/, respectively, at 21/sup 0/C. 34 references, 3 figures, 3 tables.

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

    Energy Technology Data Exchange (ETDEWEB)

    Zheng, B.; Croxall, A. F.; Waldie, J., E-mail: jw353@cam.ac.uk; Sfigakis, F.; Farrer, I.; Beere, H. E.; Ritchie, D. A. [Cavendish Laboratory, University of Cambridge, J.J. Thomson Avenue, Cambridge CB3 0HE (United Kingdom); Das Gupta, K. [Cavendish Laboratory, University of Cambridge, J.J. Thomson Avenue, Cambridge CB3 0HE (United Kingdom); Department of Physics, Indian Institute of Technology Bombay, Mumbai 400076 (India)

    2016-02-08

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

  13. High pressure investigations on hydrous magnesium silicate-phase A using first principles calculations: H---H repulsion and changes in hydrogen bond geometry with compression

    Science.gov (United States)

    Poswal, H. K.; Sharma, Surinder; Sikka, S. K.

    2009-09-01

    We have carried out first principles structural relaxation calculations on the hydrous magnesium silicate Phase A (Mg7Si2O8(OH)6) under high pressures. Our results show that phase A does not undergo any phase transition upto ~ 45 GPa. We find that non-bonded H--H distance reaches a limiting value of 1.85 angstrom at about 45 GPa. The H--H repulsive strain releasing mechanism in Phase A is found to be dramatically different from the hydrogen bond bending one that was proposed by Hofmeister et al1 for Phase B. It is based on the reduction of one of the O-H bond distances with compression.

  14. Size-controlled starch nanoparticles prepared by self-assembly with different green surfactant: The effect of electrostatic repulsion or steric hindrance.

    Science.gov (United States)

    Li, Xiaojing; Qin, Yang; Liu, Chengzhen; Jiang, Suisui; Xiong, Liu; Sun, Qingjie

    2016-05-15

    To study the control effect of surfactants in the process of formation of starch nanoparticles by self-assembly, different surfactants (sodium dodecyl sulfate (SDS), polysorbate 80 (Tween 80), and sorbitan monooleate (Span 80) were added during the fabrication of waxy corn starch nanoparticles (WCSNPs) and potato starch nanoparticles (PSNPs), and their characteristics were determined and compared. The results showed that WCSNPs with SDS and Tween 80 had smaller particle size (28-35 nm and 15-24 nm, respectively) than that of WCSNPs (50-120 nm). The surfactants significantly increased the dispersion and thermal stability of nanoparticles. Short-chain amylose debranched from waxy corn starch had a lower degree of polymerization than that debranched from potato starch and were easier to retrograde, resulting in higher gelatinization enthalpy of WCSNPs. However, PSNPs were smaller in size and achieved better stability than WCSNPs due to stronger electrostatic repulsion caused by a higher absolute value of zeta potential.

  15. Analyzing the vibrational response of an AFM cantilever in liquid with the consideration of tip mass by comparing the hydrodynamic and contact repulsive force models in higher modes

    Science.gov (United States)

    Korayem, Moharam Habibnejad; Nahavandi, Amir

    2017-04-01

    This paper investigates the vibration of a tapping-mode Atomic Force Microscope (AFM) cantilever covered with two whole piezoelectric layers in a liquid medium. The authors of this article have already modeled the vibration of a cantilever immersed in liquid over rough surfaces. Five new ideas have been considered for improving the results of the previous work. Mass and damping of a cantilever probe tip have been considered. Since the probe tip of an AFM cantilever has a mass, which can itself affect the natural frequency of vibration, the significance of this mass has been explored. Also, two hydrodynamic force models for analyzing the mass and damping added to a cantilever in liquid medium have been evaluated. In modeling the vibration of a cantilever in liquid, simplifications are made to the theoretical equations used in the modeling, which may make the obtained results different from those in the real case. So, two hydrodynamic force models are introduced and compared with each other. In addition to the already introduced DMT model, the JKR model has been proposed. The forces acting on a probe tip have attractive and repulsive effects. The attractive Van der Waals force can vary depending on the surface smoothness or roughness, and the repulsive contact force, which is independent of the type of surface roughness and usually varies with the hardness or softness of a surface. When the first mode is used in the vibration of an AFM cantilever, the changes of the existing physical parameters in the simulation do not usually produce a significant difference in the response. Thus, three cantilever vibration modes have been investigated. Finally, an analytical approach for obtaining the response of equations is presented which solves the resulting motion equation by the Laplace method and, thus, a time function is obtained for cantilever deflection is determined. Also, using the COMSOL software to model a cantilever in a liquid medium, the computed natural

  16. Is Hubble's Expansion due to Dark Energy

    CERN Document Server

    Gupta, R C

    2010-01-01

    {\\it The universe is expanding} is known (through Galaxy observations) since 1929 through Hubble's discovery ($V = H D$). Recently in 1999, it is found (through Supernovae observations) that the universe is not simply expanding but is accelerating too. We, however, hardly know only $4\\%$ of the universe. The Wilkinson Microwave Anisotropy Probe (WMAP) satellite observational data suggest $73\\%$ content of the universe in the form of dark-energy, $23\\%$ in the form of non-baryonic dark-matter and the rest $4\\%$ in the form of the usual baryonic matter. The acceleration of the universe is ascribed to this dark-energy with bizarre properties (repulsive-gravity). The question is that whether Hubble's expansion is just due to the shock of big-bang & inflation or it is due to the repulsive-gravity of dark-energy? Now, it is believed to be due to dark-energy, say, by re-introducing the once-discarded cosmological-constant $\\Lambda$. In the present paper, it is shown that `the formula for acceleration due to dark...

  17. "Dark energy" in the Local Void

    Science.gov (United States)

    Villata, M.

    2012-05-01

    The unexpected discovery of the accelerated cosmic expansion in 1998 has filled the Universe with the embarrassing presence of an unidentified "dark energy", or cosmological constant, devoid of any physical meaning. While this standard cosmology seems to work well at the global level, improved knowledge of the kinematics and other properties of our extragalactic neighborhood indicates the need for a better theory. We investigate whether the recently suggested repulsive-gravity scenario can account for some of the features that are unexplained by the standard model. Through simple dynamical considerations, we find that the Local Void could host an amount of antimatter (˜5×1015 M ⊙) roughly equivalent to the mass of a typical supercluster, thus restoring the matter-antimatter symmetry. The antigravity field produced by this "dark repulsor" can explain the anomalous motion of the Local Sheet away from the Local Void, as well as several other properties of nearby galaxies that seem to require void evacuation and structure formation much faster than expected from the standard model. At the global cosmological level, gravitational repulsion from antimatter hidden in voids can provide more than enough potential energy to drive both the cosmic expansion and its acceleration, with no need for an initial "explosion" and dark energy. Moreover, the discrete distribution of these dark repulsors, in contrast to the uniformly permeating dark energy, can also explain dark flows and other recently observed excessive inhomogeneities and anisotropies of the Universe.

  18. A phenomenological relationship between molecular geometry change and conformational energy change

    Science.gov (United States)

    Bodi, Andras; Bjornsson, Ragnar; Arnason, Ingvar

    2010-08-01

    A linear correlation is established between the change in the axial/equatorial conformational energy difference and the change in the molecular geometry transformation during conformational inversion in substituted six-membered ring systems, namely in the 1-substituted cyclohexane/silacyclohexane, cyclohexane/ N-substituted piperidine and 1-substituted silacyclohexane/ P-substituted phosphorinane compound families, and for the analogous gauche/anti conformational isomerism in 1-substituted propanes/1-silapropanes. The nuclear repulsion energy parameterizes the molecular geometry, and changes in the conformational energy between the related compound families are linearly correlated with the changes in the nuclear repulsion energy difference based on DFT (B3LYP, M06-2X), G3B3, and CBS-QB3 calculations. This correlation reproduces the sometimes remarkable contrast between the conformational behavior of analogous compounds, e.g., the lack of a general equatorial preference in silacyclohexanes.

  19. An exposition on Friedmann Cosmology with Negative Energy Densities

    CERN Document Server

    Nemiroff, Robert J; Patla, Bijunath R

    2014-01-01

    How would negative energy density affect a classic Friedmann cosmology? Although never measured and possibly unphysical, certain realizations of quantum field theories leaves the door open for such a possibility. In this paper we analyze the evolution of a universe comprising varying amounts of negative energy forms. Negative energy components have negative normalized energy densities, $\\Omega 1/3$. Assuming that such energy forms generate pressure like perfect fluids, the attractive or repulsive nature of negative energy components are reviewed. The Friedmann equation is satisfied only when negative energy forms are coupled to a greater magnitude of positive energy forms or positive curvature. We show that the solutions exhibit cyclic evolution with bounces and turnovers.The future and fate of such universes in terms of curvature, temperature, acceleration, and energy density are reviewed. The end states are dubbed Big Crunch, Big Void, or Big Rip and further qualified as "Warped", "Curved", or "Flat", "Hot...

  20. In Theory: Dark Energy as a Power Source

    Science.gov (United States)

    Nemiroff, Robert J.; Russell, David; Tangmatitham, Matipon

    2017-01-01

    In theory, it is possible to use the dark energy of the universe as a power source. In practice, the amount of energy that could be liberated in a local setting is many orders of magnitude too small to be useful or even detectable. Nevertheless, in the interests of education and amusement, simple machines that could, in theory, extract local power from the gravitationally repulsive cosmological constant are discussed. The gravitational neutral buoyancy distance -- the distance where local Newtonian gravity balances cosmological dark energy in a concordance cosmology -- is computed between two point objects of low mass.

  1. CMS Higgs Search in 2011 and 2012 data: candidate ZZ event (8 TeV) with two electrons and two muons

    CERN Multimedia

    McCauley, T

    2012-01-01

    Event recorded with the CMS detector in 2012 at a proton-proton centre of mass energy of 8 TeV. The event shows characteristics expected from the decay of the SM Higgs boson to a pair of Z bosons, one of which subsequently decays to a pair of electrons (green lines and green towers) and the other Z decays to a pair of muons (red lines). The event could also be due to known standard model background processes.

  2. 基于静电排斥力的大冲程MEMS变形镜%Large-Stroke MEMS Deformable Mirrors Based on Electrostatic-Repulsive-Force

    Institute of Scientific and Technical Information of China (English)

    陈科帆; 姚军; 高福华; 汪为民; 倪祖高

    2011-01-01

    A large-stroke electrostatic-repulsive-force MEMS deformable mirror was designed and fabricated. This deformable mirror was prepared using a surface-micromachining polysilicon process, and consisted of three polysilicon structural layers and a metal reflective layer. Three types of the mirrors with different actuator electrodes arrangements were investigated by finite element analysis, and measured with a scanning white light interferometer. The results show that the displacement of the electrostatic-repulsive-force deformable mirrors is more than 1.7 μm at 200 V, and the stroke of which is larger than that of conventional electrostatic-attractive-force deformable mirrors. Additionally, the deformable mirror has the largest stroke of 2.42 μm at 210 V with the third polysilicon layer as the fringe electrode.%设计并制造了一种基于静电排斥力的大冲程MEMS变形镜,此变形镜采用了三个多晶硅结构层和一个金属反射层的设计.利用表面硅工艺完成了变形镜的加工,结合有限元分析软件和白光干涉仪对三种不同驱动器电极空间分布方式的静电排斥型变形镜进行了分析和研究.测试结果表明,静电排斥型变形镜在200V下能实现1.7 μm以上的位移,冲程较传统静电吸引型变形镜有显著提高.在相同电压下,第三层多晶硅作为边缘电极时的变形镜获得的位移最大,在210 V下达到2.42 μm.

  3. Lectures on Dark Energy and Cosmic Acceleration

    Science.gov (United States)

    Frieman, Joshua A.

    2008-09-01

    The discovery ten years ago that the expansion of the Universe is accelerating put in place the present cosmological model, in which the Universe is composed of 4% baryons, 20% dark matter, and 76% dark energy. Yet the underlying cause of cosmic acceleration remains a mystery: it could arise from the repulsive gravity of dark energy-for example, the quantum energy of the vacuum-or it may signal that General Relativity breaks down on cosmological scales and must be replaced. In these lectures, I present the observational evidence for cosmic acceleration and what it has revealed about dark energy, discuss a few of the theoretical ideas that have been proposed to explain acceleration, and describe the key observational probes that we hope will shed light on this enigma in the coming years. Based on five lectures given at the XII Ciclo de Cursos Especiais at the Observatorio Nacional, Rio de Janeiro, Brazil, 1-5 October 2007.

  4. Lectures on Dark Energy and Cosmic Acceleration

    CERN Document Server

    Frieman, Joshua A

    2009-01-01

    The discovery ten years ago that the expansion of the Universe is accelerating put in place the present cosmological model, in which the Universe is composed of 4% baryons, 20% dark matter, and 76% dark energy. Yet the underlying cause of cosmic acceleration remains a mystery: it could arise from the repulsive gravity of dark energy -- for example, the quantum energy of the vacuum -- or it may signal that General Relativity breaks down on cosmological scales and must be replaced. In these lectures, I present the observational evidence for cosmic acceleration and what it has revealed about dark energy, discuss a few of the theoretical ideas that have been proposed to explain acceleration, and describe the key observational probes that we hope will shed light on this enigma in the coming years.

  5. Electrostatic energy barriers from dielectric membranes upon approach of translocating DNA molecules.

    Science.gov (United States)

    Buyukdagli, Sahin; Ala-Nissila, T

    2016-02-28

    We probe the electrostatic cost associated with the approach phase of DNA translocation events. Within an analytical theory at the Debye-Hückel level, we calculate the electrostatic energy of a rigid DNA molecule interacting with a dielectric membrane. For carbon or silicon based low permittivity neutral membranes, the DNA molecule experiences a repulsive energy barrier between 10 k(B)T and 100 k(B)T. In the case of engineered membranes with high dielectric permittivities, the membrane surface attracts the DNA with an energy of the same magnitude. Both the repulsive and attractive interactions result from image-charge effects and their magnitude survive even for the thinnest graphene-based membranes of size d ≈ 6 Å. For weakly charged membranes, the electrostatic energy is always attractive at large separation distances but switches to repulsive close to the membrane surface. We also characterise the polymer length dependence of the interaction energy. For specific values of the membrane charge density, low permittivity membranes repel short polymers but attract long polymers. Our results can be used to control the strong electrostatic energy of DNA-membrane interactions prior to translocation events by chemical engineering of the relevant system parameters.

  6. Calculation of two-centre two-electron integrals over Slater-type orbitals revisited. III. Case study of the beryllium dimer

    CERN Document Server

    Lesiuk, Michał; Musiał, Monika; Jeziorski, Bogumił; Moszynski, Robert

    2014-01-01

    In this paper we present results of ab-initio calculations for the beryllium dimer with basis set of Slater-type orbitals (STOs). Nonrelativistic interaction energy of the system is determined using the frozen-core full configuration interaction calculations combined with high-level coupled cluster correction for inner-shell effects. Newly developed STOs basis sets, ranging in quality from double to sextuple zeta, are used in these computations. Principles of their construction are discussed and several atomic benchmarks are presented. Relativistic effects of order ${\\alpha}^2$ are calculated perturbatively by using the Breit-Pauli Hamiltonian and are found to be significant. We also estimate the leading-order QED effects. Influence of the adiabatic correction is found to be negligible. Finally, the interaction energy of the beryllium dimer is determined to be 929.0$\\,\\pm\\,$1.9 $cm^{-1}$, in a very good agreement with the recent experimental value. The results presented here appear to be the most accurate ab-...

  7. SrGAP2-Dependent Integration of Membrane Geometry and Slit-Robo-Repulsive Cues Regulates Fibroblast Contact Inhibition of Locomotion.

    Science.gov (United States)

    Fritz, Rafael Dominik; Menshykau, Denis; Martin, Katrin; Reimann, Andreas; Pontelli, Valeria; Pertz, Olivier

    2015-10-12

    Migrating fibroblasts undergo contact inhibition of locomotion (CIL), a process that was discovered five decades ago and still is not fully understood at the molecular level. We identify the Slit2-Robo4-srGAP2 signaling network as a key regulator of CIL in fibroblasts. CIL involves highly dynamic contact protrusions with a specialized actin cytoskeleton that stochastically explore cell-cell overlaps between colliding fibroblasts. A membrane curvature-sensing F-BAR domain pre-localizes srGAP2 to protruding edges and terminates their extension phase in response to cell collision. A FRET-based biosensor reveals that Rac1 activity is focused in a band at the tip of contact protrusions, in contrast to the broad activation gradient in contact-free protrusions. SrGAP2 specifically controls the duration of Rac1 activity in contact protrusions, but not in contact-free protrusions. We propose that srGAP2 integrates cell edge curvature and Slit-Robo-mediated repulsive cues to fine-tune Rac1 activation dynamics in contact protrusions to spatiotemporally coordinate CIL.

  8. Casimir interaction energies for magneto-electric \\delta-function plates

    CERN Document Server

    Milton, Kimball A; Schaden, Martin; Shajesh, K V

    2013-01-01

    We present boundary conditions for the electromagnetic fields on a \\delta-function plate, having both electric and magnetic properties, sandwiched between two magneto-electric semi-infinite half spaces. The optical properties for an isolated \\delta-function plate are shown to be independent of the longitudinal material properties of the plate. The Casimir-Polder energy between an isotropically polarizable atom and a magneto-electric \\delta-function plate is attractive for a purely electric \\delta-function plate, repulsive for a purely magnetic \\delta-function plate, and vanishes for the simultaneous perfect conductor limit of both electric and magnetic properties of the \\delta-function plate. The interaction energy between two identical \\delta-function plates is always attractive. It can be attractive or repulsive when the plates have electric and magnetic properties interchanged and reproduces Boyer's result for the interaction energy between perfectly conducting electric and magnetic plates. The change in t...

  9. Understanding Dark Energy

    Science.gov (United States)

    Greyber, Howard

    2009-11-01

    By careful analysis of the data from the WMAP satellite, scientists were surprised to determine that about 70% of the matter in our universe is in some unknown form, and labeled it Dark Energy. Earlier, in 1998, two separate international groups of astronomers studying Ia supernovae were even more surprised to be forced to conclude that an amazing smooth transition occurred, from the expected slowing down of the expansion of our universe (due to normal positive gravitation) to an accelerating expansion of the universe that began at at a big bang age of the universe of about nine billion years. In 1918 Albert Einstein stated that his Lambda term in his theory of general relativity was ees,``the energy of empty space,'' and represented a negative pressure and thus a negative gravity force. However my 2004 ``Strong'' Magnetic Field model (SMF) for the origin of magnetic fields at Combination Time (Astro-ph0509223 and 0509222) in our big bang universe produces a unique topology for Superclusters, having almost all the mass, visible and invisible, i.e. from clusters of galaxies down to particles with mass, on the surface of an ellipsoid surrounding a growing very high vacuum. If I hypothesize, with Einstein, that there exists a constant ees force per unit volume, then, gradually, as the universe expands from Combination Time, two effects occur (a) the volume of the central high vacuum region increases, and (b) the density of positive gravity particles in the central region of each Supercluster in our universe decreases dramatically. Thus eventually Einstein's general relativity theory's repulsive gravity of the central very high vacuum region becomes larger than the positive gravitational attraction of all the clusters of galaxies, galaxies, quasars, stars and plasma on the Supercluster shell, and the observed accelerating expansion of our universe occurs. This assumes that our universe is made up mostly of such Superclusters. It is conceivable that the high vacuum

  10. Vibrationally resolved translational energy release spectra from the ultraviolet photodissociation of methyl mercaptan

    Science.gov (United States)

    Segall, J.; Wen, Y.; Singer, R.; Dulligan, M.; Wittig, C.

    1993-11-01

    Product translational energy release spectra resulting from 248 and 193 nm photodissociation of methyl mercaptan are obtained for the hydrogen atom channels (CH3SH+hν→CH3S+H) by using the high-n Rydberg time-of-flight technique. The spectra exhibit vibrational structure that is assigned to a CH3-S stretch progression. At 248 nm, the progression extends only to v=2, while at 193 nm levels up to approximately v=17 are populated. The progression observed at 193 nm is bimodal, with the higher kinetic energy component showing greater spatial anisotropy than the lower energy component, suggesting that two different processes occurring on different time scales are responsible for the two components. The results at 248 nm are consistent with excitation to a repulsive electronic surface. For 193 nm excitation, the high kinetic energy component is consistent with direct photoexcitation to a repulsive surface and/or rapid intramolecular access to a repulsive surface. The lower kinetic energy component presumably derives from the molecule spending more time on an excited surface. A simple model is applied to estimate the extent of C-S bond extension for the various processes.

  11. Vibrationally resolved translational energy release spectra from the ultraviolet photodissociation of methyl mercaptan

    Energy Technology Data Exchange (ETDEWEB)

    Segall, J.; Wen, Y.; Singer, R.; Dulligan, M.; Wittig, C. (Department of Chemistry, University of Southern California, Los Angeles, California 90089 (United States))

    1993-11-01

    Product translational energy release spectra resulting from 248 and 193 nm photodissociation of methyl mercaptan are obtained for the hydrogen atom channels (CH[sub 3]SH+[ital h][nu][r arrow]CH[sub 3]S+H) by using the high-[ital n] Rydberg time-of-flight technique. The spectra exhibit vibrational structure that is assigned to a CH[sub 3]--S stretch progression. At 248 nm, the progression extends only to [ital v]=2, while at 193 nm levels up to approximately [ital v]=17 are populated. The progression observed at 193 nm is bimodal, with the higher kinetic energy component showing greater spatial anisotropy than the lower energy component, suggesting that two different processes occurring on different time scales are responsible for the two components. The results at 248 nm are consistent with excitation to a repulsive electronic surface. For 193 nm excitation, the high kinetic energy component is consistent with direct photoexcitation to a repulsive surface and/or rapid intramolecular access to a repulsive surface. The lower kinetic energy component presumably derives from the molecule spending more time on an excited surface. A simple model is applied to estimate the extent of C--S bond extension for the various processes.

  12. Schwarzschild black hole in dark energy background

    CERN Document Server

    Ishwarchandra, Ngangbam; Singh, K Yugindro

    2014-01-01

    In this paper we present an exact solution of Einstein's field equations describing the Schwarzschild black hole in dark energy background. It is also regarded as an embedded solution that the Schwarzschild black hole is embedded into the dark energy space producing Schwarzschild-dark energy black hole. It is found that the space-time geometry of Schwarzschild-dark energy solution is non-vacuum Petrov type $D$ in the classification of space-times. We study the energy conditions (like weak, strong and dominant conditions) for the energy-momentum tensor of the Schwarzschild-dark energy solution. We also find that the energy-momentum tensor of the Schwarzschild-dark energy solution violates the strong energy condition due to the negative pressure leading to a repulsive gravitational force of the matter field in the space-time. It is shown that the time-like vector field for an observer in the Schwarzschild-dark energy space is expanding, accelerating, shearing and non-rotating. We investigate the surface gravity...

  13. Dark energy domination in the Virgocentric flow

    CERN Document Server

    Chernin, A D; Nasonova, O G; Teerikorpi, P; Valtonen, M J; Dolgachev, V P; Domozhilova, L M; Byrd, G G

    2010-01-01

    The standard \\LambdaCDM cosmological model implies that all celestial bodies are embedded in a perfectly uniform dark energy background, represented by Einstein's cosmological constant, and experience its repulsive antigravity action. Can dark energy have strong dynamical effects on small cosmic scales as well as globally? Continuing our efforts to clarify this question, we focus now on the Virgo Cluster and the flow of expansion around it. We interpret the Hubble diagram, from a new database of velocities and distances of galaxies in the cluster and its environment, using a nonlinear analytical model which incorporates the antigravity force in terms of Newtonian mechanics. The key parameter is the zero-gravity radius, the distance at which gravity and antigravity are in balance. Our conclusions are: 1. The interplay between the gravity of the cluster and the antigravity of the dark energy background determines the kinematical structure of the system and controls its evolution. 2. The gravity dominates the qu...

  14. Liquid-vapor phase diagram and surface properties in oppositely charged colloids represented by a mixture of attractive and repulsive Yukawa potentials.

    Science.gov (United States)

    Chapela, Gustavo A; del Río, Fernando; Alejandre, José

    2013-02-07

    The liquid-vapor phase diagrams of equal size diameter σ binary mixtures of screened potentials have been reported for several ranges of interaction using Monte Carlo simulation methods [J. B. Caballero, A. M. Puertas, A. Ferńandez-Barbero, F. J. de las Nieves, J. M. Romero-Enrique, and L. F. Rull, J. Chem. Phys. 124, 054909 (2006); A. Fortini, A.-P. Hynninen, and M. Dijkstra, J. Chem. Phys. 125, 094502 (2006)]. Both works report controversial results about the stability of the phase diagram with the inverse Debye screening length κ. Caballero found stability for values of κσ up to 20 while Fortini reported stability for κσ up to 20 while Fortini reported stability for κσ ≤ 4. In this work a spinodal decomposition process where the liquid and vapor phases coexist through an interface in a slab geometry is used to obtain the phase equilibrium and surface properties using a discontinuous molecular dynamics simulations for mixtures of equal size particles carrying opposite charge and interacting with a mixture of attractive and repulsive Yukawa potentials at different values of κσ. An crude estimation of the triple point temperatures is also reported. The isothermal-isobaric method was also used to determine the phase stability using one phase simulations. We found that liquid-vapor coexistence is stable for values of κσ > 20 and that the critical temperatures have a maximum value at around κσ = 10, in agreement with Caballero et al. calculations. There also exists a controversy about the liquid-vapor envelope stability of the pure component attractive Yukawa model which is also discussed in the text. In addition, details about the equivalence between continuous and discontinuous molecular dynamics simulations are given, in the Appendix, for Yukawa and Lennard-Jones potentials.

  15. Nerve repulsion by the lens and cornea during cornea innervation is dependent on Robo-Slit signaling and diminishes with neuron age.

    Science.gov (United States)

    Schwend, Tyler; Lwigale, Peter Y; Conrad, Gary W

    2012-03-01

    The cornea, the most densely innervated tissue on the surface of the body, becomes innervated in a series of highly coordinated developmental events. During cornea development, chick trigeminal nerve growth cones reach the cornea margin at embryonic day (E)5, where they are initially repelled for days from E5 to E8, instead encircling the corneal periphery in a nerve ring prior to entering on E9. The molecular events coordinating growth cone guidance during cornea development are poorly understood. Here we evaluated a potential role for the Robo-Slit nerve guidance family. We found that Slits 1, 2 and 3 expression in the cornea and lens persisted during all stages of cornea innervation examined. Robo1 expression was developmentally regulated in trigeminal cell bodies, expressed robustly during nerve ring formation (E5-8), then later declining concurrent with projection of growth cones into the cornea. In this study we provide in vivo and in vitro evidence that Robo-Slit signaling guides trigeminal nerves during cornea innervation. Transient, localized inhibition of Robo-Slit signaling, by means of beads loaded with inhibitory Robo-Fc protein implanted into the developing eyefield in vivo, led to disorganized nerve ring formation and premature cornea innervation. Additionally, when trigeminal explants (source of neurons) were oriented adjacent to lens vesicles or corneas (source of repellant molecules) in organotypic tissue culture both lens and cornea tissues strongly repelled E7 trigeminal neurites, except in the presence of inhibitory Robo-Fc protein. In contrast, E10 trigeminal neurites were not as strongly repelled by cornea, and presence of Robo-Slit inhibitory protein had no effect. In full, these findings suggest that nerve repulsion from the lens and cornea during nerve ring formation is mediated by Robo-Slit signaling. Later, a shift in nerve guidance behavior occurs, in part due to molecular changes in trigeminal neurons, including Robo1 downregulation

  16. Liquid-vapor phase diagram and surface properties in oppositely charged colloids represented by a mixture of attractive and repulsive Yukawa potentials

    Science.gov (United States)

    Chapela, Gustavo A.; del Río, Fernando; Alejandre, José

    2013-02-01

    The liquid-vapor phase diagrams of equal size diameter σ binary mixtures of screened potentials have been reported for several ranges of interaction using Monte Carlo simulation methods [J. B. Caballero, A. M. Puertas, A. Ferńandez-Barbero, F. J. de las Nieves, J. M. Romero-Enrique, and L. F. Rull, J. Chem. Phys. 124, 054909 (2006), 10.1063/1.2159481; A. Fortini, A.-P. Hynninen, and M. Dijkstra, J. Chem. Phys. 125, 094502 (2006), 10.1063/1.2335453]. Both works report controversial results about the stability of the phase diagram with the inverse Debye screening length κ. Caballero found stability for values of κσ up to 20 while Fortini reported stability for κσ up to 20 while Fortini reported stability for κσ ⩽ 4. In this work a spinodal decomposition process where the liquid and vapor phases coexist through an interface in a slab geometry is used to obtain the phase equilibrium and surface properties using a discontinuous molecular dynamics simulations for mixtures of equal size particles carrying opposite charge and interacting with a mixture of attractive and repulsive Yukawa potentials at different values of κσ. An crude estimation of the triple point temperatures is also reported. The isothermal-isobaric method was also used to determine the phase stability using one phase simulations. We found that liquid-vapor coexistence is stable for values of κσ > 20 and that the critical temperatures have a maximum value at around κσ = 10, in agreement with Caballero et al. calculations. There also exists a controversy about the liquid-vapor envelope stability of the pure component attractive Yukawa model which is also discussed in the text. In addition, details about the equivalence between continuous and discontinuous molecular dynamics simulations are given, in the Appendix, for Yukawa and Lennard-Jones potentials.

  17. Ferrocene Orientation Determined Intramolecular Interactions Using Energy Decomposition Analysis

    Directory of Open Access Journals (Sweden)

    Feng Wang

    2015-11-01

    Full Text Available Two very different quantum mechanically based energy decomposition analyses (EDA schemes are employed to study the dominant energy differences between the eclipsed and staggered ferrocene conformers. One is the extended transition state (ETS based on the Amsterdam Density Functional (ADF package and the other is natural EDA (NEDA based in the General Atomic and Molecular Electronic Structure System (GAMESS package. It reveals that in addition to the model (theory and basis set, the fragmentation channels more significantly affect the interaction energy terms (ΔE between the conformers. It is discovered that such an interaction energy can be absorbed into the pre-partitioned fragment channels so that to affect the interaction energies in a particular conformer of Fc. To avoid this, the present study employs a complete fragment channel—the fragments of ferrocene are individual neutral atoms. It therefore discovers that the major difference between the ferrocene conformers is due to the quantum mechanical Pauli repulsive energy and orbital attractive energy, leading to the eclipsed ferrocene the energy preferred structure. The NEDA scheme further indicates that the sum of attractive (negative polarization (POL and charge transfer (CL energies prefers the eclipsed ferrocene. The repulsive (positive deformation (DEF energy, which is dominated by the cyclopentadienyle (Cp rings, prefers the staggered ferrocene. Again, the cancellation results in a small energy residue in favour of the eclipsed ferrocene, in agreement with the ETS scheme. Further Natural Bond Orbital (NBO analysis indicates that all NBO energies, total Lewis (no Fe and lone pair (LP deletion all prefer the eclipsed Fc conformer. The most significant energy preferring the eclipsed ferrocene without cancellation is the interactions between the donor lone pairs (LP of the Fe atom and the acceptor antibond (BD* NBOs of all C–C and C–H bonds in the ligand, LP(Fe-BD*(C–C & C

  18. Low-energy electron beams through ultra-thin foils, applications for electron microscopy

    NARCIS (Netherlands)

    Van Aken, R.H.

    2005-01-01

    This thesis has discussed two electron microscopy applications that make use of ultra-thin foils: the tunnel junction emitter and the low-energy foil corrector. Both applications have in common that the electron beam is sent through the thin foil at low energy. Part of the electrons will scatter in

  19. EphrinA/EphA-induced ectodomain shedding of neural cell adhesion molecule regulates growth cone repulsion through ADAM10 metalloprotease.

    Science.gov (United States)

    Brennaman, Leann H; Moss, Marcia L; Maness, Patricia F

    2014-01-01

    EphrinA/EphA-dependent axon repulsion is crucial for synaptic targeting in developing neurons but downstream molecular mechanisms remain obscure. Here, it is shown that ephrinA5/EphA3 triggers proteolysis of the neural cell adhesion molecule (NCAM) by the metalloprotease a disintegrin and metalloprotease (ADAM)10 to promote growth cone collapse in neurons from mouse neocortex. EphrinA5 induced ADAM10 activity to promote ectodomain shedding of polysialic acid-NCAM in cortical neuron cultures, releasing a ~ 250 kDa soluble fragment consisting of most of its extracellular region. NCAM shedding was dependent on ADAM10 and EphA3 kinase activity as shown in HEK293T cells transfected with dominant negative ADAM10 and kinase-inactive EphA3 (K653R) mutants. Purified ADAM10 cleaved NCAM at a sequence within the E-F loop of the second fibronectin type III domain (Leu(671) -Lys(672) /Ser(673) -Leu(674) ) identified by mass spectrometry. Mutations of NCAM within the ADAM10 cleavage sequence prevented EphA3-induced shedding of NCAM in HEK293T cells. EphrinA5-induced growth cone collapse was dependent on ADAM10 activity, was inhibited in cortical cultures from NCAM null mice, and was rescued by WT but not ADAM10 cleavage site mutants of NCAM. Regulated proteolysis of NCAM through the ephrin5/EphA3/ADAM10 mechanism likely impacts synapse development, and may lead to excess NCAM shedding when disrupted, as implicated in neurodevelopmental disorders such as schizophrenia. PSA-NCAM and ephrinA/EphA3 coordinately regulate inhibitory synapse development. Here, we have found that ephrinA5 stimulates EphA3 kinase and ADAM10 activity to promote PSA-NCAM cleavage at a site in its second FNIII repeat, which regulates ephrinA5-induced growth cone collapse in GABAergic and non-GABAergic neurons. These findings identify a new regulatory mechanism which may contribute to inhibitory connectivity.

  20. Curly arrows meet electron density transfers in chemical reaction mechanisms: from electron localization function (ELF) analysis to valence-shell electron-pair repulsion (VSEPR) inspired interpretation.

    Science.gov (United States)

    Andrés, Juan; Berski, Sławomir; Silvi, Bernard

    2016-07-07

    Probing the electron density transfers during a chemical reaction can provide important insights, making possible to understand and control chemical reactions. This aim has required extensions of the relationships between the traditional chemical concepts and the quantum mechanical ones. The present work examines the detailed chemical insights that have been generated through 100 years of work worldwide on G. N. Lewis's ground breaking paper on The Atom and the Molecule (Lewis, G. N. The Atom and the Molecule, J. Am. Chem. Soc. 1916, 38, 762-785), with a focus on how the determination of reaction mechanisms can be reached applying the bonding evolution theory (BET), emphasizing how curly arrows meet electron density transfers in chemical reaction mechanisms and how the Lewis structure can be recovered. BET that combines the topological analysis of the electron localization function (ELF) and Thom's catastrophe theory (CT) provides a powerful tool providing insight into molecular mechanisms of chemical rearrangements. In agreement with physical laws and quantum theoretical insights, BET can be considered as an appropriate tool to tackle chemical reactivity with a wide range of possible applications. Likewise, the present approach retrieves the classical curly arrows used to describe the rearrangements of chemical bonds for a given reaction mechanism, providing detailed physical grounds for this type of representation. The ideas underlying the valence-shell-electron pair-repulsion (VSEPR) model applied to non-equilibrium geometries provide simple chemical explanations of density transfers. For a given geometry around a central atom, the arrangement of the electronic domain may comply or not with the VSEPR rules according with the valence shell population of the considered atom. A deformation yields arrangements which are either VSEPR defective (at least a domain is missing to match the VSEPR arrangement corresponding to the geometry of the ligands), VSEPR compliant