Understanding valence-shell electron-pair repulsion (VSEPR) theory using origami molecular models
International Nuclear Information System (INIS)
Saraswati, Teguh Endah; 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 (NH 3 ). 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. (paper)
Understanding valence-shell electron-pair repulsion (VSEPR) theory using origami molecular models
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.
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
Direct double photoionization of the valence shell of Be
International Nuclear Information System (INIS)
Citrini, F.; Malegat, L.; Selles, P.; Kazansky, A.K.
2003-01-01
The hyperspherical R-matrix method with semiclassical outgoing waves is used to study the direct double photoionization (DPI) of the valence shell of the lightest alkaline earth-metal Be. The absolute fully integrated, singly, doubly, and triply differential cross sections obtained are compared with the single set of measurements available and with recent calculations based on the convergent close coupling and time-dependent close coupling methods. The level of agreement between all these data is very encouraging. A comparison is also made between the DPI of He and the direct DPI of the valence shell of Be. It confirms that the electron-electron correlations are stronger in the valence 2s shell of Be than in the 1s shell of He, thus contributing to a desirable clarification
Generalized oscillator strengths for some higher valence-shell excitations of krypton atom
Institute of Scientific and Technical Information of China (English)
2007-01-01
The valence-shell excitations of krypton atom have been investigated by fast electron impact with an angle-resolved electron-energy-loss spectrometer. The generalized oscillator strengths for some higher mixed valence-shell excitations in 4d, 4f, 5p, 5d, 6s, 6p, 7s ← 4p of krypton atom have been determined. Their profiles are discussed, and the generalized oscillator strengths for the electric monopole and quadrupole excitations in 5p ← 4p are compared with the calculations of Amusia et al. (Phys. Rev. A 67 022703 (2003)). The differences between the experimental results and theoretical calculations show that more studies are needed.
A study of the valence shell photoelectron and photoabsorption spectra of CF3SF5
International Nuclear Information System (INIS)
Holland, D M P; Shaw, D A; Walker, I C; McEwen, I J; Apra, E; Guest, M F
2005-01-01
The outer valence shell photoelectron spectrum of CF 3 SF 5 has been studied experimentally and theoretically. Synchrotron radiation has been used to record angle-resolved outer valence shell photoelectron spectra of CF 3 SF 5 in the photon energy range 18-60 eV. These spectra have allowed photoelectron asymmetry parameters and branching ratios to be derived. The Outer Valence Green's Function approach has been employed to calculate the molecular orbital configuration and associated binding energies. A charge distribution analysis has also been obtained. Assignments have been proposed for the peaks observed in the photoelectron spectrum. The absolute photoabsorption cross section of CF 3 SF 5 has been measured from threshold to 40 eV, and strongly resembles that of SF 6 . Assignments, involving intravalence transitions, have been proposed for some of the principal features appearing in the photoabsorption spectrum of CF 3 SF 5
Valence shell photoionization energies and cross-sections of NF sub 3 and PF sub 3
Jürgensen, A
2003-01-01
Relative outer valence shell ionization potentials and cross-sections were determined for the isostructural, Group 15, trifluorides NF sub 3 and PF sub 3 in the gas phase using synchrotron radiation. Excitation photon energies ranged from 70 to 160 eV. The experimental spectra were assigned and cross-sections analyzed with the aid of both MS-X alpha and ab initio calculations. Spectral differences in peak energies and relative intensities are related to structural and electronic differences between these two fluoride molecules. Valence shell ionization potentials were compared to calculated values obtained by several different methods. The partial photoionization cross-sections for each orbital were obtained as a function of excitation energy and compared to theoretical results obtained with the X alpha method.
Observation of Rydberg transitions from the inner valence shell of ethane
International Nuclear Information System (INIS)
Dillon, M.A.; Tanaka, H.; Spence, D.
1987-01-01
The electron impact spectrum of ethane has been examined in a region that includes ionization out of the inner valence shell. One diffuse structure and a progression of ten vibrational bands have been found in a 4 eV range below and to some degree overlapping the 2 A 2 /sub u/ ion threshold. Evidence indicates that the observed transitions belong to the symmetry forbidden Rydberg series (2a 2 /sub u/) 2 →(2a 2 /sub u/, npσ or npπ)
Dynamics of valence-shell electrons and nuclei probed by strong-field holography and rescattering
Walt, Samuel G.; Bhargava Ram, Niraghatam; Atala, Marcos; Shvetsov-Shilovski, Nikolay I; von Conta, Aaron; Baykusheva, Denitsa; Lein, Manfred; Wörner, Hans Jakob
2017-01-01
Strong-field photoelectron holography and laser-induced electron diffraction (LIED) are two powerful emerging methods for probing the ultrafast dynamics of molecules. However, both of them have remained restricted to static systems and to nuclear dynamics induced by strong-field ionization. Here we extend these promising methods to image purely electronic valence-shell dynamics in molecules using photoelectron holography. In the same experiment, we use LIED and photoelectron holography simultaneously, to observe coupled electronic-rotational dynamics taking place on similar timescales. These results offer perspectives for imaging ultrafast dynamics of molecules on femtosecond to attosecond timescales. PMID:28643771
International Nuclear Information System (INIS)
Grisogono, A.M.; Pascual, R.; Weigold, E.
1988-03-01
The complete valence shell binding energy spectrum (8-43eV) of I 2 has been measured by using electron momentum spectroscopy at 1000eV. The complete inner valence region, corresponding to ionization from the 10 σ u and 10 σ g orbitals, has been measured for the first time and shows extensive splitting of the ionization strength due to electron correlation effects in the ion. Many-body calculations using the Green's function method have been carried out and are compared with the data. Momentum distributions, measured in both the outer and inner valence regions, are compared with those given by SCF orbital wave functions calculated with a number of different basis sets. Computed orbital position and momentum density maps for oriented I 2 molecules are discussed in comparison with the measured and calculated spherically averaged momentum distributions
Xu, Wei-Qing; Xu, Long-Quan; Qi, De-Guang; Chen, Tao; Liu, Ya-Wei; Zhu, Lin-Fan
2018-04-01
The differential cross sections and generalized oscillator strengths for the low-lying excitations of the valence-shell 1eg orbital electron in ethane have been measured for the first time at a high incident electron energy of 1500 eV and a scattering angular range of 1.5°-10°. A weak feature, termed X here, with a band center of about 7.5 eV has been observed, which was also announced by the previous experimental and theoretical studies. The dynamic behaviors of the generalized oscillator strengths for the 3s (8.7 eV), 3s+3p (9.31 eV, 9.41 eV), and X (˜7.5 eV) transitions on the momentum transfer squared have been obtained. The integral cross sections of these transitions from their thresholds to 5000 eV have been obtained with the aid of the BE-scaling (B is the binding energy and E is the excitation energy) method. The optical oscillator strengths of the above transitions determined by extrapolating their generalized oscillator strengths to the limit of the squared momentum transfer K2 → 0 are in good agreement with the ones from the photoabsorption spectrum [J. W. Au et al., Chem. Phys. 173, 209 (1993)], which indicates that the present differential cross sections, generalized oscillator strengths, and integral cross sections can serve as benchmark data.
Generalized oscillator strengths for some higher valence-shell excitations of argon
International Nuclear Information System (INIS)
Zhu, Lin-Fan; Yuan, Hui; Jiang, Wei-Chun; Zhang, Fang-Xin; Yuan, Zhen-Sheng; Cheng, Hua-Dong; Xu, Ke-Zun
2007-01-01
The valence shell excitations of argon were investigated by an angle-resolved fast-electron energy-loss spectrometer at an incident electron energy of 2500 eV, and the transition multipolarities for the excitations of 3p→3d, 4d, 5s, and 5p were elucidated with the help of the calculated intermediate coupling coefficients using the COWAN code. The generalized oscillator strengths for the excitations to 3p 5 (3d,3d ' ), 3p 5 (5p,5p ' ), and 3p 5 (5s,4d) were measured, and the profiles of these generalized oscillator strength were analyzed. Furthermore, although the present experimental positions of the maxima for the electric-monopole and electric-quadrupole excitations in 3p→5p are in agreement with the theoretical calculations [Amusia et al., Phys. Rev. A 67, 022703 (2003)], the generalized oscillator strength profiles show obvious differences. In addition, the experimental generalized oscillator strength ratios for the electric-octupole transitions in 3p→3d are different from the theoretical prediction calculated by the COWAN code
International Nuclear Information System (INIS)
Zheng, Y.; Brion, C.E.; Brunger, M.J.; Zhao, K.; Grisogono, A.M.; Braidwood, S.; Weigold, E.; Chakravorty, S.J.; Davidson, E.R.; Sgamellotti, A.; von Niessen, W.
1996-01-01
The first electronic structural study of the complete valence shell binding energy spectrum of molecular fluorine, encompassing both the outer and inner valence regions, is reported. These binding energy spectra as well as the individual orbital momentum profiles have been measured using an energy dispersive multichannel electron momentum spectrometer at a total energy of 1500 eV, with an energy resolution of 1.5 eV and a momentum resolution of 0.1 a.u. The measured binding energy spectra in the energy range of 14-60 eV are compared with the results of ADC(4) many-body Green's function and also direct-Configuration Interaction (CI) and MRSD-CI calculations. The experimental orbital electron momentum profiles are compared with SCF theoretical profiles calculated using the target Hartree-Fock approximation with a range of basis sets and with Density Functional Theory predictions in the target Kohn-Sham approximation with non-local potentials. The truncated (aug-cc-pv5z) Dunning basis sets were used for the Density Functional Theory calculations which also include some treatment of correlation via the exchange and correlation potentials. Comparisons are also made with the full ion-neutral overlap amplitude calculated with MRSD-CI wave functions. Large, saturated basis sets (199-GTO) were employed for both the high level SCF near Hartree-Fock limit and MRSD-CI calculations to investigate the effects of electron correlation and relaxation. 66 refs., 9 tabs., 9 figs
Generalized oscillator strengths for the valence-shell excitations of argon
International Nuclear Information System (INIS)
Zhu Linfan; Cheng Huadong; Yuan Zhensheng; Liu Xiaojing; Sun Jianmin; Xu Kezun
2006-01-01
The generalized oscillator strengths for the valence-shell excitations to 3p 5 (4s,4s ' ) and 3p 5 (4p,4p ' ) of argon were measured by an angle-resolved fast-electron energy-loss spectrometer at an incident electron energy of 2500 eV. The transition multipolarities for these excitations were elucidated with the help of the calculated intermediate coupling coefficients using the COWAN code. The generalized oscillator strength profiles for the electric dipole excitations to 3p 5 (4s,4s ' ), the electric quadrupole and monopole excitations to 3p 5 (4p,4p ' ) were analyzed and their positions of the extrema were determined. Furthermore, the generalized oscillator strength of the electric quadrupole excitation in 3p→4p was determined and its profile is in general agreement with the theoretical calculations. However, the generalized oscillator strength profile of the electric monopole excitation in 3p→4p is different from the theoretical calculations
International Nuclear Information System (INIS)
Graham, D.M.; Powis, I.; Underwood, J.G.; Shaw, D.A.; Holland, D.M.P.
2012-01-01
Highlights: ► Fragmentation processes in CF 3 NO have been studied using mass spectrometry. ► Singly charged atomic fragments have been observed. ► Experimental appearance energies have been compared to thermochemical estimates. ► Hartree Fock transition energies and oscillator strengths have been calculated. - Abstract: A time-of-flight mass spectrometry study has been carried out to investigate the fragmentation processes occurring in trifluoronitrosomethane (CF 3 NO) as a result of valence shell photoionisation. Synchrotron radiation has been used to record spectra in the photon energy range ∼10–42 eV, and appearance energies have been determined for 10 fragment ions. At high excitation energies, singly charged atomic fragments have been observed. For the main dissociation channels, leading to the formation of NO + , CF 2 + or CF 3 + , the experimental appearance energies have been compared with thermochemical estimates, and a satisfactory agreement has been found. Structure observed in the total ion yield curve has been interpreted with the aid of excited state transition energies and oscillator strengths obtained in a time-dependent Hartree Fock calculation. The theoretical results show that configuration interaction strongly affects many of the valence states. A HeI excited photoelectron spectrum of CF 3 NO has been measured and the orbital ionisation energies have been compared with theoretical values computed using the Outer Valence Green’s Function approach. A large Franck–Condon gap is observed between the 12a′ (n - ) and the 11a ′ state bands, in accord with the calculated vertical ionisation energies of 10.87 and 16.32 eV for the 12a′ (n − ) and the 11a′ (n + ) orbitals, respectively. In the ion yield curve, the corresponding energy range is strongly influenced by autoionising valence states.
Energy Technology Data Exchange (ETDEWEB)
Zheng, Y.; Brion, C.E. [British Columbia Univ., Vancouver, BC (Canada). Dept. of Chemistry; Brunger, M.J.; Zhao, K.; Grisogono, A.M.; Braidwood, S.; Weigold, E. [Flinders Univ. of South Australia, Adelaide, SA (Australia). Electronic Structure of Materials Centre; Chakravorty, S.J.; Davidson, E.R. [Indiana Univ., Bloomington, IN (United States). Dept. of Chemistry; Sgamellotti, A. [Univ di Perugia (Italy). Dipartimento di Chimica; von Niessen, W. [Technische Univ. Braunschweig (Germany). Inst fuer Physikalische
1996-01-01
The first electronic structural study of the complete valence shell binding energy spectrum of molecular fluorine, encompassing both the outer and inner valence regions, is reported. These binding energy spectra as well as the individual orbital momentum profiles have been measured using an energy dispersive multichannel electron momentum spectrometer at a total energy of 1500 eV, with an energy resolution of 1.5 eV and a momentum resolution of 0.1 a.u. The measured binding energy spectra in the energy range of 14-60 eV are compared with the results of ADC(4) many-body Green`s function and also direct-Configuration Interaction (CI) and MRSD-CI calculations. The experimental orbital electron momentum profiles are compared with SCF theoretical profiles calculated using the target Hartree-Fock approximation with a range of basis sets and with Density Functional Theory predictions in the target Kohn-Sham approximation with non-local potentials. The truncated (aug-cc-pv5z) Dunning basis sets were used for the Density Functional Theory calculations which also include some treatment of correlation via the exchange and correlation potentials. Comparisons are also made with the full ion-neutral overlap amplitude calculated with MRSD-CI wave functions. Large, saturated basis sets (199-GTO) were employed for both the high level SCF near Hartree-Fock limit and MRSD-CI calculations to investigate the effects of electron correlation and relaxation. 66 refs., 9 tabs., 9 figs.
International Nuclear Information System (INIS)
Frost, L.; Grisogono, A.M.; McCarthy, I.E.
1986-10-01
The complete valence shell binding energy spectrum (10-50 eV) of Cl 2 has been determined using electron momentum (binary (e,2e)) spectroscopy. The inner valence region, corresponding to 4σ u and 4σ g ionization, has been measured for the first time and shows extensive splitting of the ionization strength due to electron correlation effects. These measurements are compared with the results of many-body calculations using Green's function and CI methods employing unpolarised as well as polarised wave functions. Momentum distributions, measured in both the outer and inner valence regions, are compared with calculations using a range of unpolarised and polarised wave functions. Computed orbital density maps in momentum and position space for oriented Cl 2 molecules are discussed in comparison with the measured and calculated spherically averaged momentum distributions
Energy Technology Data Exchange (ETDEWEB)
Holland, D.M.P., E-mail: david.holland@stfc.ac.uk [Daresbury Laboratory, Daresbury, Warrington, Cheshire WA4 4AD (United Kingdom); Shaw, D.A. [Daresbury Laboratory, Daresbury, Warrington, Cheshire WA4 4AD (United Kingdom); Stener, M.; Decleva, P. [Dipartimento di Scienze Chimiche e Farmaceutiche, Università degli Studi di Trieste, Via L. Giorgieri, I-34127 Trieste (Italy); Consorzio Interuniversitario Nazionale per la Scienze e Tecnologia dei Materiali, INSTM, Unità di Trieste (Italy); CNR-IOM, Trieste (Italy); Coriani, S. [Dipartimento di Scienze Chimiche e Farmaceutiche, Università degli Studi di Trieste, Via L. Giorgieri, I-34127 Trieste (Italy); Consorzio Interuniversitario Nazionale per la Scienze e Tecnologia dei Materiali, INSTM, Unità di Trieste (Italy); Aarhus Institute of Advanced Studies, Aarhus University, 8000 Aarhus C (Denmark)
2016-09-30
Highlights: • The valence shell photoabsorption spectrum of s-triazine has been measured. • Electronic structure calculated with TDDFT and coupled cluster approaches. • Assignments proposed for Rydberg and valence states. • Mixing between Rydberg and valence states important. - Abstract: The absolute photoabsorption cross section of s-triazine has been measured between 4 and 40 eV, and is dominated by bands associated with valence states. Structure due to Rydberg excitations is both weak and irregular. Jahn-Teller interactions affect the vibronic structure observed in the Rydberg absorption bands due to excitation from the 1e″ or 6e′ orbitals. The interpretation of the experimental spectrum has been guided by transition energies and oscillator strengths, for Rydberg and valence states, calculated with the time-dependent version of density functional theory and with the coupled cluster linear response approach. The theoretical studies indicate that Rydberg/Rydberg and Rydberg/valence mixing is important.
Effects of disorder on the electron pairing
International Nuclear Information System (INIS)
Oviedo-Roa, R.; Wang, C.; Navarro, O.
1996-01-01
The electron pairing in randomly disordered lattices is studied by using an attractive Hubbard model, and by mapping the many-body problem onto a tight-binding one in a higher dimensional space, where a diagonal disorder is considered within the coherent-potential approximation. The results show an enhancement of the pair-binding energy as the self-energy difference increases in a binary alloy A x B 1-x . This fact suggests that the pairing process is highly sensitive to the one-particle localization condition. A ground-state phase diagram for on-site interaction disorder shows regions where pairing is avoided for ordered diatomic systems but not for disordered case
Holland, D. M. P.; Powis, I.; Trofimov, A. B.; Menzies, R. C.; Potts, A. W.; Karlsson, L.; Badsyuk, I. L.; Moskovskaya, T. E.; Gromov, E. V.; Schirmer, J.
2017-10-01
The valence shell photoelectron spectra of 2-chloropyridine and 3-chloropyridine have been studied both experimentally and theoretically. Synchrotron radiation has been employed to record angle resolved photoelectron spectra in the photon energy range 20-100 eV, and these have enabled anisotropy parameters and branching ratios to be derived. The experimental results have been compared with theoretical predictions obtained using the continuum multiple scattering Xα approach. This comparison shows that the anisotropy parameter associated with the nominally chlorine lone-pair orbital lying in the molecular plane is strongly affected by the atomic Cooper minimum. In contrast, the photoionization dynamics of the second lone-pair orbital, orientated perpendicular to the molecular plane, seem relatively unaffected by this atomic phenomenon. The outer valence ionization has been studied theoretically using the third-order algebraic-diagrammatic construction (ADC(3)) approximation scheme for the one-particle Green's function, the outer valence Green's function method, and the equation-of-motion (EOM) coupled cluster (CC) theory at the level of the EOM-IP-CCSD and EOM-EE-CC3 models. The convergence of the results to the complete basis set limit has been investigated. The ADC(3) method has been employed to compute the complete valence shell ionization spectra of 2-chloropyridine and 3-chloropyridine. The relaxation mechanism for ionization of the nitrogen σ-type lone-pair orbital (σN LP) has been found to be different to that for the corresponding chlorine lone-pair (σCl LP). For the σN LP orbital, π-π* excitations play the main role in the screening of the lone-pair hole. In contrast, excitations localized at the chlorine site involving the chlorine πCl LP lone-pair and the Cl 4p Rydberg orbital are the most important for the σCl LP orbital. The calculated photoelectron spectra have allowed assignments to be proposed for most of the structure observed in the
Xu, Long-Quan; Liu, Ya-Wei; Xu, Xin; Ni, Dong-Dong; Yang, Ke; Zhu, Lin-Fan
2017-07-01
The dipole (γ,γ) method, which is the inelastic X-ray scattering operated at a negligibly small momentum transfer, has been developed to determine the absolute optical oscillator strengths of the valence-shell excitations of atoms and molecules. This new method is free from the line saturation effect, and its Bethe-Born conversion factor varies much more slowly with the excitation energy than that of the dipole (e, e) method. Thus the dipole (γ,γ) method provides a reliable approach to obtain the benchmark optical oscillator strengths of the valence-shell excitations for gaseous atoms and molecules. In this paper, we give a review of the dipole (γ,γ) method and some recent measurements of absolute optical oscillator strengths of gaseous atoms and molecules. Contribution to the Topical Issue "Atomic and Molecular Data and their Applications", edited by Gordon W.F. Drake, Jung-Sik Yoon, Daiji Kato, Grzegorz Karwasz.
Energy Technology Data Exchange (ETDEWEB)
Elsharkawy, H.M. [Department of Physics, Faculty of Science, Fayoum University (Egypt); Saleh Yousef, M., E-mail: msyousef12@gmail.com [Department of Physics, Taibah University, Almadinah Almunawwarah (Saudi Arabia); Department of Physics, Cairo University, Giza 12613 (Egypt)
2017-03-15
The set of BCS equations have been solved using both realistic and schematic separable forces to calculate the occupation probability amplitudes for protons and neutrons in the valence shells of {sup 74}Ge, {sup 76}Ge, {sup 76}Se and {sup 78}Se deformed nuclei. A comparison between the calculated occupation probabilities with the experimental measured values is introduced. A big difference is found between the occupation probabilities of protons with the experimental values, while for neutrons the agreement with the experimental values at high deformations is satisfactory.
Observation of muon-electron pairs in neutrino reactions
International Nuclear Information System (INIS)
Hoffmann, D.
1980-05-01
The present thesis describes the observation of muon-electron pairs in neutrino reactions. This experiment was performed using an optical multiplate spark chamber in the broad band neutrino beam of the CERN proton synchrotron. (orig.) [de
Positron-electron pairs produced in heavy-ion collisions
International Nuclear Information System (INIS)
Ahmad, I.; Austin, Sam. M.; Back, B. B.; Betts, R. R.; Calaprice, F. P.; Chan, K. C.; Chishti, A.; Conner, C. M.; Dunford, R. W.; Fox, J. D.
1999-01-01
The production of positron-electron pairs in collisions of 238 U+ 232 Th at 5.95 MeV/nucleon, and of 238 U+ 181 Ta at 5.95, 6.1, and 6.3 MeV/nucleon, has been studied with the APEX spectrometer at Argonne National Laboratory. Several analyses have been performed to search for sharp structures in sum-energy spectra for positron-electron pairs. Such features have been reported in previous experiments. No statistically convincing evidence for such behavior is observed in the present data. (c) 1999 The American Physical Society
It is proposed to investigate the microscopic mechanism which leads to a concentration or a fragmentation of the quadrupole-collective isovector valence-shell excitations, the so-called mixed-symmetry states (MSSs), an effect called shell stabilization of MSSs. This aim will be achieved by identification of MSSs of the unstable nuclei $^{140}$Nd and $^{142}$Sm. The first steps of this program have been undertaken in two subsequent REX-ISOLDE experiments (IS496) in which we have measured the B(E2; 2$^{+}_{1}$$\\rightarrow$ 0$^{+}_{1}$) transition strengths in the radioactive nuclei $^{140}$Nd and $^{142}$Sm. By using these data and the higher beam energy of HIE-ISOLDE we propose now to identify the MSSs of these nuclei by measuring their relative populations with respect to the population of the first 2$^{+}$ states in Coulomb excitation (CE) reactions.
Conditions for formation of electron pairs in a metal
Energy Technology Data Exchange (ETDEWEB)
Shekhtman, A.Z., E-mail: shekhtmanalexander@gmail.com
2015-04-15
Highlights: • A new approach has been developed for consideration of electron pairing in metals. • Binding energy of a single pair induced by electron-phonon interaction is very small. • A new mechanism for electron pairing in metals has been considered. • Conditions for feasibility of the mechanism give conditions for electron pairing. • The mechanism gives wide opportunities to study new conditions for electron pairing. - Abstract: In an isotropic model of the electron system of metal that is presented by the Fröhlich’s initial Hamiltonian, in the approximation of a weak electron–phonon interaction at T = 0, first time, we show that the ground state of the system is the state with pairing correlations of electrons (the pair correlations of occupied electron states). In contrast to the BCS approach, the initial point in our approach is not electron pairing but is the maximum reduction of the energy of the considered system due to virtual processes of the electron–phonon interaction and to the exchange effect for the indirect electron–electron interaction (which is induced by certain phonon modes separately from others). In contrast to the BCS approach, we take into account the portion of the energy of the electron system that is connected with the above exchange effect. In the BCS approach, the corresponding portion is missed, and its role is prescribed to the portion that does not relate to the electron pairing. We show that expectation values of the above Hamiltonian for different wave functions for two interacting electrons above the Fermi sea of the non-interacting system (with interaction between the electrons that is induced by different phonon modes separately from others) are minimum for a certain structure of these functions and simultaneously for phonon modes that can induce the transitions of the interacting electrons between electron states in which they are (without violation of the Pauli exclusion principle and at everything else
Programmable trigger for electron pairs in ring image Cherenkov counters
International Nuclear Information System (INIS)
Glab, J.; Baur, R.; Manner, R.
1990-01-01
This paper describes a programmable trigger processor for the recognition of Cherenkov rings in a RICH counter. It identifies open electron pairs and suppresses close conversion and Dalitz pairs within 20 μs. More generally, the system can be used for correlating pixel images with pattern masks in order to locate all relatively well defined patterns of a certain type. The trigger processor consists of a systolic processor array of 160 x 176, i.e., 28,160 identical processing elements (PEs) that filter out open electron pairs, and a pseudo adder array that determines whether there was at least one such pair. The processor array is assembled of 20 x 22 VLSI chips containing 8 x 8 PEs each. The semi-custom chip has been developed in 2 μ CMOS standard cell technology
Blazhev, A A; Kruecken, R; Coquard, L; Bloch, T P; Wadsworth, R; Danchev, M T; Jenkins, D G; Kroell, T; Leske, J
It is proposed to initiate an experimental program to study the quadrupole-collective isovector valence-shell excitations the so-called mixed-symmetry states (MSSs) of unstable nuclei from the N = 80 isotonic chain. The main aim of this program is to investigate the microscopic mechanism which leads to a concentration or a fragmentation of the MSSs, an effect dubbed $\\textit{shell stabilization}$ of MSSs. This will be achieved by identification of MSSs of the unstable nuclei $^{140}$Nd and $^{142}$Sm. The MSSs of these nuclei will be identified experimentally by measuring their relative populations with respect to the population of the first 2$^{+}$ states in inverse kinematics Coulomb excitation (CE) reactions on light targets. As a first step of this program we apply for a beam time for the radioactive $^{140}$Nd and $^{142}$Sm beams at beam energy of 2.85 MeV/u. These beams will be used to determine the absolute B(E2;2$_{1}^{+} \\rightarrow$ 0$_{1}^{+}$) values for $^{140}$Nd and $^{142}$Sm in Coulomb excit...
Charged singularities: repulsive effects
Energy Technology Data Exchange (ETDEWEB)
De Felice, F; Nobili, L [Padua Univ. (Italy). Ist. di Fisica; Calvani, M [Padua Univ. (Italy). Ist. di Astronomia
1980-07-01
The repulsive phenomena which a particle experiences in the vicinity of a naked singularity are investigated in the Kerr-Newman space-time. The aim is to extend the knowledge of this fact to charged solutions and to have a direct indication of how, in these situations, the gravitational and electrostatic interactions are competing.
Discrete repulsive oscillator wavefunctions
International Nuclear Information System (INIS)
Munoz, Carlos A; Rueda-Paz, Juvenal; Wolf, Kurt Bernardo
2009-01-01
For the study of infinite discrete systems on phase space, the three-dimensional Lorentz algebra and group, so(2,1) and SO(2,1), provide a discrete model of the repulsive oscillator. Its eigenfunctions are found in the principal irreducible representation series, where the compact generator-that we identify with the position operator-has the infinite discrete spectrum of the integers Z, while the spectrum of energies is a double continuum. The right- and left-moving wavefunctions are given by hypergeometric functions that form a Dirac basis for l 2 (Z). Under contraction, the discrete system limits to the well-known quantum repulsive oscillator. Numerical computations of finite approximations raise further questions on the use of Dirac bases for infinite discrete systems.
Who Needs Lewis Structures to Get VSEPR Geometries?
Lindmark, Alan F.
2010-01-01
Teaching the VSEPR (valence shell electron-pair repulsion) model can be a tedious process. Traditionally, Lewis structures are drawn and the number of "electron clouds" (groups) around the central atom are counted and related to the standard VSEPR table of possible geometries. A simpler method to deduce the VSEPR structure without first drawing…
Modeling Chemistry for Effective Chemical Education: An Interview with Ronald J. Gillespie
Cardellini, Liberato
2010-01-01
Ronald J. Gillespie, the inventor of the Valence Shell Electron Pair Repulsion (VSEPR) model, relates how his career as researcher in Christopher Ingold's laboratories started. Gillespie developed a passion for chemistry and chemical education, searching for more appropriate and interesting ways to transmit the essential knowledge and enthusiasm…
International Nuclear Information System (INIS)
Koga, T.; Kasai, Y.; Dehesa, J.S.; Angulo, J.C.
1993-01-01
The electron-pair function h(u) of a finite many-electron system is not monotonic, but the related quantity h(u)/u α , α>0, is not only monotonically decreasing from the origin but also convex for the values α 1 and α 2 , respectively, as has been recently found. Here, it is first argued that this quantity is also logarithmically convex for any α≥α' with α'=max{-u 2 d2[lnh(u)]/du 2 }. Then this property is used to obtain a general inequality which involves three interelectronic moments left-angle u t right-angle. Particular cases of this inequality involve relevant characteristics of the system such as the number of electrons and the total electron-electron repulsion energy. Second, the logarithmic-convexity property of h(u) as well as the accuracy of this inequality are investigated by the optimum 20-term Hylleraas-type wave functions for two-electron atoms with nuclear charge Z=1, 2, 3, 5, and 10. It is found that (i) 14 2 much-gt α 1 ) and (ii) the accuracy of the inequality which involves moments of contiguous orders oscillates between 62.4% and 96.7% according to the specific He-like atom and the moments involved. Finally, the importance of the logarithmic-convexity effects on the interelectronic moments relative to those coming from other monotonicity properties of h(u)/u α are analyzed in the same numerical Hylleraas framework
DEFF Research Database (Denmark)
Lebech, M.; Houver, J.C.; Raseev, G.
2012-01-01
Experimental and theoretical results for molecular-frame photoemission are presented for inner-valence shell photoionization of the CO molecule induced by linearly and circularly polarized light. The experimental recoil frame photoelectron angular distributions (RFPADs) obtained from dissociative...... photoionization measurements where the velocities of the ionic fragment and photoelectron were detected in coincidence, are compared to RFPADs computed using the multichannel Schwinger configuration interaction method. The formalism for including a finite lifetime of the predissociative ion state is presented...... for the case of general elliptically polarized light, to obtain the RFPAD rather than the molecular frame photoelectron angular distribution (MFPAD), which would be obtained with the assumption of instantaneous dissociation. We have considered photoionization of CO for the photon energies of 26.0 eV, 29.5 e...
Positron-Electron Pairs in Astrophysics (Goddard Space Flight Center, 1983)
International Nuclear Information System (INIS)
Burns, M.L.; Harding, A.K.; Ramaty, R.
1983-01-01
A workshop on Position-Electron Pairs in Astrophysics was held in 1983 at the Goddard Space Flight Center. This workshop brought together observers and theorists actively engaged in the study of astrophysical sites, as well as physical processes therein where position-electron pairs have a profound influence on both the overall dynamics of the source region and the properties of the emitted radiation. This volume consists of the workshop proceedings
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....
Religion, Repulsion, and Reaction Formation: Transforming Repellent Attractions and Repulsions.
Cohen, Dov; Kim, Emily; Hudson, Nathan W
2017-06-12
Protestants were more likely than non-Protestants to demonstrate phenomena consistent with the use of reaction formation. Lab experiments showed that when manipulations were designed to produce taboo attractions (to unconventional sexual practices), Protestants instead showed greater repulsion. When implicitly conditioned to produce taboo repulsions (to African Americans), Protestants instead showed greater attraction. Supportive evidence from other studies came from clinicians' judgments, defense mechanism inventories, and a survey of respondent attitudes. Other work showed that Protestants who diminished and displaced threatening affect were more likely to sublimate this affect into creative activities; the present work showed that Protestants who do not or cannot diminish or displace such threatening affect instead reverse it. Traditional individual difference variables showed little ability to predict reaction formation, suggesting that the observed processes go beyond what we normally study when we talk about self-control. (PsycINFO Database Record (c) 2017 APA, all rights reserved).
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.
Study of electron pair production below the Z mass at the CERN anti pp collider
International Nuclear Information System (INIS)
Alitti, J.; Ambrosini, G.; Ansari, R.; Autiero, D.; Bareyre, P.; Bertram, I.A.; Blaylock, G.; Bonamy, P.; Borer, K.; Bourliaud, M.; Buskulic, D.; Carboni, G.; Cavalli, D.; Cavasinni, V.; Cenci, P.; Chollet, J.C.; Conta, C.; Costa, G.; Costantini, F.; Cozzi, L.; Cravero, A.; Curatolo, M.; Dell'Acqua, A.; DelPrete, T.; DeWolf, R.S.; DiLella, L.; Ducros, Y.; Egan, G.F.; Einsweiler, K.F.; Esposito, B.; Fayard, L.; Federspiel, A.; Ferrari, R.; Fraternali, M.; Froidevaux, D.; Fumagalli, G.; Gaillard, J.M.; Gianotti, F.; Gildemeister, O.; Goessling, C.; Goggi, V.G.; Gruenendahl, S.; Hara, K.; Hellman, S.; Hrivnac, J.; Hufnagel, H.; Hugentobler, E.; Hultqvist, K.; Iacopini, E.; Incandela, J.; Jakobs, K.; Jenni, P.; Kluge, E.E.; Kurz, N.; Lami, S.; Lariccia, P.; Lefebvre, M.; Linssen, L.; Livan, M.; Lubrano, P.; Magneville, C.; Mandelli, L.; Mapelli, L.; Mazzanti, M.; Meier, K.; Merkel, B.; Meyer, J.P.; Moniez, M.; Moning, R.; Morganti, M.; Mueller, L.; Munday, D.J.; Nessi, M.; Nessi-Tedaldi, F.; Onions, C.; Pal, T.; Parker, M.A.; Parrour, G.; Pastore, F.; Pennacchio, E.; Pentney, J.; Pepe, M.; Perini, L.; Petridou, C.; Petroff, P.; Plothow-Besch, H.; Polesello, G.; Poppleton, A.; Pretzl, K.; Primavera, M.; Punturo, M.; Repellin, J.P.; Rimoldi, A.; Sacchi, M.; Scampoli, P.; Schacher, J.; Schmidt, B.; Simak, V.; Singh, S.L.; Sondermann, V.; Spiwoks, R.; Stapnes, S.; Talamonti, C.; Tondini, F.; Tovey, S.N.; Tsesmelis, E.; Unal, G.; Valdata-Nappi, M.; Vercesi, V.; Weidberg, A.R.; Wells, P.S.; White, T.O.; Wood, D.R.; Wotton, S.A.; Zaccone, H.; Zylberstein, A.
1992-01-01
Results on the cross section for the production of electron pairs in anti pp collisions at √s=630 GeV are presented. The measured value is σ=405±51 (syst.)±84(syst.) pb, in the variant mass interval 10 s 2 ) QCD contributions. The comparison of these data with those of lower energy experiments show approximate scaling as a function of the variable √τ=m/√s. (orig.)
International Nuclear Information System (INIS)
Kato, Takashi
2010-01-01
Graphical abstract: The electron-phonon interactions destroy the electron pairs formed by Coulomb interactions, and at the same time, form the energy gap by which the electron pairs become stable. - Abstract: In order to discuss how the nondissipative delocalized diamagnetic currents in the microscopic sized materials are closely related to the conventional superconductivity in the macroscopic sized materials, the unified theory, by which various sized superconductivity can be explained, is suggested. It has been believed for a long time that the electron-phonon interactions play an essential role in the attractive electron-electron interactions, as described in the Bardeen-Cooper-Schrieffer (BCS) theory in the conventional superconductivity. However, it is suggested in this paper that the electron-phonon interactions do not play an essential role in the attractive electron-electron interactions but play an essential role in the forming of energy gap by which the electron pairs formed by the attractive Coulomb interactions in the conventional superconducting states become more stable than those in the normal metallic states at low temperatures.
The role of local repulsion in superconductivity in the Hubbard-Holstein model
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.
Entropic Repulsion Between Fluctuating Surfaces
Janke, W.
The statistical mechanics of fluctuating surfaces plays an important role in a variety of physical systems, ranging from biological membranes to world sheets of strings in theories of fundamental interactions. In many applications it is a good approximation to assume that the surfaces possess no tension. Their statistical properties are then governed by curvature energies only, which allow for gigantic out-of-plane undulations. These fluctuations are the “entropic” origin of long-range repulsive forces in layered surface systems. Theoretical estimates of these forces for simple model surfaces are surveyed and compared with recent Monte Carlo simulations.
Coulomb repulsion in short polypeptides.
Norouzy, Amir; Assaf, Khaleel I; Zhang, Shuai; Jacob, Maik H; Nau, Werner M
2015-01-08
Coulomb repulsion between like-charged side chains is presently viewed as a major force that impacts the biological activity of intrinsically disordered polypeptides (IDPs) by determining their spatial dimensions. We investigated short synthetic models of IDPs, purely composed of ionizable amino acid residues and therefore expected to display an extreme structural and dynamic response to pH variation. Two synergistic, custom-made, time-resolved fluorescence methods were applied in tandem to study the structure and dynamics of the acidic and basic hexapeptides Asp6, Glu6, Arg6, Lys6, and His6 between pH 1 and 12. (i) End-to-end distances were obtained from the short-distance Förster resonance energy transfer (sdFRET) from N-terminal 5-fluoro-l-tryptophan (FTrp) to C-terminal Dbo. (ii) End-to-end collision rates were obtained for the same peptides from the collision-induced fluorescence quenching (CIFQ) of Dbo by FTrp. Unexpectedly, the very high increase of charge density at elevated pH had no dynamical or conformational consequence in the anionic chains, neither in the absence nor in the presence of salt, in conflict with the common view and in partial conflict with accompanying molecular dynamics simulations. In contrast, the cationic peptides responded to ionization but with surprising patterns that mirrored the rich individual characteristics of each side chain type. The contrasting results had to be interpreted, by considering salt screening experiments, N-terminal acetylation, and simulations, in terms of an interplay of local dielectric constant and peptide-length dependent side chain charge-charge repulsion, side chain functional group solvation, N-terminal and side chain charge-charge repulsion, and side chain-side chain as well as side chain-backbone interactions. The common picture that emerged is that Coulomb repulsion between water-solvated side chains is efficiently quenched in short peptides as long as side chains are not in direct contact with each
The role of local repulsion in superconductivity in the Hubbard–Holstein model
Energy Technology Data Exchange (ETDEWEB)
Lin, Chungwei, E-mail: clin@merl.com; Wang, Bingnan; Teo, Koon Hoo
2017-01-15
Highlights: • There exists an optimal Boson energy for superconductivity in Hubbard–Holstein model. • The electron-Boson coupling is essential for superconductivity, but the same coupling can lead to polaron insulator, which is against superconductivity. • The local Coulomb repulsion can sometimes enhance superconductivity. - Abstract: 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 stabilizes the 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.
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.
Study of massive electron pair production at the CERN intersecting storage rings
International Nuclear Information System (INIS)
Kourkoumelis, C.; Resvanis, L.K.; Filippas, T.A.; Fokitis, E.; Cnops, A.M.; Cobb, J.H.; Hogue, R.; Iwata, S.; Palmer, R.B.; Rahm, D.C.
1980-01-01
Data from a study of electron pairs produced in pp collisions (√s = 53 and 63 GeV) are used to extend measurements of the scaling function down to m/√s approx. 0.07 (4.5 3 d 2 delta/dmdy/sub(y = 0) = (2.60 +- 0.13) x 10 -32 exp [(-2.0 +- 0.7)m/√s](1 - m/√s) 9 . 7+-0 . 4 cm 2 GeV 2 . The average transverse momentum of dielectrons was found to be 1.43 +- 0.07 GeV, independent of mass (in the range 4.5 2 theta, where α = 1.15 +- 0.34. The angular decay of UPSILON at the same energies was found to have α = 0.31 +- 0.35. (orig.)
Attractive and repulsive magnetic suspension systems overview
Cope, David B.; Fontana, Richard R.
1992-01-01
Magnetic suspension systems can be used in a wide variety of applications. The decision of whether to use an attractive or repulsive suspension system for a particular application is a fundamental one which must be made during the design process. As an aid to the designer, we compare and contrast attractive and repulsive magnetic suspension systems and indicate whether and under what conditions one or the other system is preferred.
Casimir Repulsion between Metallic Objects in Vacuum
International Nuclear Information System (INIS)
Levin, Michael; McCauley, Alexander P.; Rodriguez, Alejandro W.; Reid, M. T. Homer; Johnson, Steven G.
2010-01-01
We give an example of a geometry in which two metallic objects in vacuum experience a repulsive Casimir force. The geometry consists of an elongated metal particle centered above a metal plate with a hole. We prove that this geometry has a repulsive regime using a symmetry argument and confirm it with numerical calculations for both perfect and realistic metals. The system does not support stable levitation, as the particle is unstable to displacements away from the symmetry axis.
Repulsive Casimir and Casimir–Polder forces
International Nuclear Information System (INIS)
Milton, Kimball A; Abalo, E K; Parashar, Prachi; Pourtolami, Nima; Brevik, Iver; Ellingsen, Simen Å
2012-01-01
Casimir and Casimir–Polder repulsions 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 some recent developments will be surveyed. Here, stress will be placed on analytic developments, especially on Casimir–Polder (CP) interactions between anisotropically polarizable atoms, and CP interactions between anisotropic atoms and bodies that also exhibit anisotropy, either because of anisotropic constituents, or because of geometry. Repulsion occurs for wedge-shaped and cylindrical conductors, provided the geometry is sufficiently asymmetric, that is, either the wedge is sufficiently sharp or the atom is sufficiently far from the cylinder. This article is part of a special issue of Journal of Physics A: Mathematical and Theoretical in honour of Stuart Dowker’s 75th birthday devoted to ‘Applications of zeta functions and other spectral functions in mathematics and physics’. (review)
International Nuclear Information System (INIS)
Cobb, J.H.; Iwata, S.; Palmer, R.B.; Rahm, D.C.; Rehak, P.; Stumer, I.; Fabjan, C.W.; Fowler, E.; Mannelli, I.; Mouzourakis, P.; Nakamura, K.; Nappi, A.; Willis, W.J.; Goldberg, M.; Horwitz, N.; Moneti, G.C.; Lankford, A.J.; Kourkoumelis, C.
1978-01-01
The hadronic production of electron pairs with masses between 200 and 500 MeV and large transverse momentum has been measured at the CERN Intersecting Storage Rings (ISR). The expected relation between low-mass electron pairs and real photons is used to determine the direct hadronic production of photons. Contrary to indications from some previous experiments, the observed spectrum is consistent with expectations from the decay of known mesons, and leads to a value for the ratio of direct photons to π 0 of γ/π 0 =(0.55+-0.92)% for 2 = 55 GeV. (Auth.)
Reduction of combinatorical background in the mass spectrum of electron pairs
International Nuclear Information System (INIS)
Tonse, S.
1992-01-01
Among the aims of the PHENIX experiment are the identification and measurement of the properties of the ρ, ω, φ and J/ψ vector mesons that have decayed through the e + e - channel. The main obstacle to identifying vector mesons (VM) using the e + e - invariant mass, is the significant number of e + and e - from other sources, which causes a large combinatorical background in the invariant mass spectrum. The work we have done aims to reduce this background by identifying background sources through kinematical cuts and removing them along with their combinatorical effects, while at the same time preserving as much as possible of the signal, i.e. the electrons from VM decay. A measurement of electron pairs (e + and e - ) from π-π and q bar q thermal sources is also a possibility, and a clear identification of the ''easier'' vector mesons (ω, φ) will be an indication of how well the thermal measurement can be done. To determine the nature and values of the kinematical cuts we have used a computer simulation to generate particles according to predetermined phase-space (rapidity and P T ) and multiplicity distributions
International Nuclear Information System (INIS)
Bodek, K.; Rozpędzik, D.; Zejma, J.; Caban, P.; Rembieliński, J.; Włodarczyk, M.; Ciborowski, J.; Enders, J.; Köhler, A.; Kozela, A.
2013-01-01
The Polish-German project QUEST aims at studying relativistic quantum spin correlations of the Einstein-Rosen-Podolsky-Bohm type, through measurement of the correlation function and the corresponding probabilities for relativistic electron pairs. The results will be compared to theoretical predictions obtained by us within the framework of relativistic quantum mechanics, based on assumptions regarding the form of the relativistic spin operator. Agreement or divergence will be interpreted in the context of non-uniqueness of the relativistic spin operator in quantum mechanics as well as dependence of the correlation function on the choice of observables representing the spin. Pairs of correlated electrons will originate from the Mo/ller scattering of polarized 15 MeV electrons provided by the superconducting Darmstadt electron linear accelerator S-DALINAC, TU Darmstadt, incident on a Be target. Spin projections will be determined using the Mott polarimetry technique. Measurements (starting 2013) are planned for longitudinal and transverse beam polarizations and different orientations of the beam polarization vector w.r.t. the Mo/ller scattering plane. This is the first project to study relativistic spin correlations for particles with mass
Direct electron-pair production by high energy heavy charged particles
Takahashi, Y.; Gregory, J. C.; Hayashi, T.; Dong, B. L.
1989-01-01
Direct electron pain production via virtual photons by moving charged particles is a unique electro-magnetic process having a substantial dependence on energy. Most electro-magnetic processes, including transition radiation, cease to be sensitive to the incident energy above 10 TeV/AMU. Thus, it is expected, that upon establishment of cross section and detection efficiency of this process, it may provide a new energy measuring technique above 10 TeV/AMU. Three accelerator exposures of emulsion chambers designed for measurements of direct electron-pains were performed. The objectives of the investigation were to provide the fundamental cross-section data in emulsion stacks to find the best-fit theoretical model, and to provide a calibration of measurements of direct electron-pairs in emulsion chamber configurations. This paper reports the design of the emulsion chambers, accelerator experiments, microscope measurements, and related considerations for future improvements of the measurements, and for possible applications to high energy cosmic ray experiments. Also discussed are the results from scanning 56m of emulsion tracks at 1200x magnification so that scanning efficiency is optimized. Measurements of the delta-ray range spectrum were also performed for much shorter track lengths, but with sufficiently large statistics in the number of measured delta-rays.
Electron-pair production in Pb - Au collisions at 40 AGeV
Damjanovic, Sanja
2002-01-01
This thesis contains the first experimental results on electron-pair production from the CERES/NA45 experiment at the CERN SPS after the upgrade with a Time Projection Chamber (TPC). The data were taken in late 1999 with a Pb-beam on a Au-target at a beam energy of 40 AGeV. Out of about 8 Million events with a 30$$ centrality selection, 249$pm$28 $e^{+}e^{-}$ pairs for masses $le$0.2 GeV/c$^{2}$ with a S/B ratio of 1/1, and 185$pm$48 $e^{+}e^{-}$ pairs for masses $>$0.2 GeV/c$^{2}$ with a S/B ratio of 1/6 were reconstructed. The low-mass sample agrees with the expectation from hadronic decays. The high-mass sample shows an excess of a factor of 5.1$pm$1.3(stat)$pm$1.0(syst) above that expectation, considerably more than the values around 2.5-3.5 observed before at the higher beam energy of 160 AGeV. The excess yield is dominantly associated with pair transverse momenta $<$0.5 GeV/c, consistent with the findings at 160 AGeV. The theoretical relevance of the results is discussed in some detail. The dilepton ...
A soundtrack between allurement and repulsion
DEFF Research Database (Denmark)
Have, Iben
2011-01-01
By mixing industrial, metallic sounds and organic, throaty sounds, Kitchen Sink creates an acoustic universe which is at once repulsive and alluring. The article takes a phenomenological and deep listening approach to investigate how the soundtrack of Kitchen Sink contributes to the ambiguous...... narrative of the film....
2002-01-01
QED predicts copious direct electron pair production by ultrarelativistic heavy nuclei in a high Z medium such as nuclear emulsion. First order QED calculations (combined screening and non-screening) for this process show that 1000@+32 electron pairs above 100~keV energy) should be emitted for a total |1|6O track length of 10.9~m in nuclear emulsion at 200~GeV/AMU. Emulsion exposures with oxygen (and other nuclei if available) at 60 and 200~GeV/AMU will be used to calibrate the energy dependent cross section @s~@j~(1n~E)|2|-|3, whose exponent depends on atomic screening. The oxygen tracks in the developed emulsions will be scanned with a microscope, and the number of direct electron pairs will be counted for individual tracks. The exposed stacks will contain sufficient emulsion (and CR39 plastic to check for possible interactions) that adequate path length will be available for exposures to @$>$~10|4~ions at each energy and ion species. \\\\ \\\\ If the absolute value of this cross section is confirmed as large a...
S-wave π-nucleus repulsion and dirac phenomenology
International Nuclear Information System (INIS)
Chakravarti, S.; Jennings, B.K.
1993-12-01
A relativistic π-nucleon potential is extended to m* ≠ m to investigate the possibility of generating s-wave π-nucleus repulsion. We find that relativity does indeed generate significant repulsion, the exact amount depending on the details of the calculation. In contradistinction the tp approximation gives very little repulsion. (author). 18 refs., 3 tabs., 2 figs
Electron attraction mediated by Coulomb repulsion.
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.
Geometric constructions for repulsive gravity and quantization
International Nuclear Information System (INIS)
Hohmann, Manuel
2010-11-01
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
Mirror nesting and repulsion-induced superconductivity
International Nuclear Information System (INIS)
Belyavsky, Vladimir I.; Kapaev, Vladimir V.; Kopaev, Yurii V.
2004-01-01
Mirror nesting condition that is a rise of pair Fermi contour due to matching of some pieces of the Fermi contour and an isoline of the pair-relative-motion kinetic energy may be satisfied, at definite total pair momenta, due to special features of electron dispersion. Perfect mirror nesting results in a rise of the possibility of superconducting ordering up to arbitrary small pairing repulsive interaction strength. Due to kinematical constraints, the order parameter exists only inside some definite domain of the momentum space and changes its sign on a line belonging to this domain
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
Systematic study of low-mass electron pair production in p-Be and p-Au collisions at 450 GeV/c
Agakichiev, G; Appenheimer, M; Averbeck, R; Ballester, F; Baur, R; Brenschede, A; Diaz, J; Drees, A; Faschingbauer, U; Ferrero, JL; Fraenkel, Z; Franke, M; Fuchs, C; Gatti, E; Glassel, P; Gunzel, T; de los Heros, CP; Hess, F; Holzmann, R; Iourevitch, [No Value; Irmscher, D; Jacob, C; Kuhn, W; Lenkeit, B; Löhner, H.; Marin, A; Marques, FM; Martinez, G; Metag, [No Value; Notheisen, M; Novotny, R; Olsen, LH; Ostendorf, R; Panebrattsev, Y; Pfeiffer, A; Ravinovich, [No Value; Rehak, P; Sampietro, M; Schon, A; Schukraft, J; Schutz, Y; Shimansky, S; Shor, A; Simon, RS; Specht, HJ; Steiner, [No Value; Tapprogge, S; Tel-Zur, G; Tserruya, [No Value; Ullrich, T; Wilschut, H.; Wurm, JP
In a joint effort the CERES/NA45 and TAPS collaborations have measured low-mass electron pairs in p-Be and p-Au collisions at 450 GeV/c at the CERN SPS. In the range covered up to approximate to 1.5 GeV/c(2) the mass spectra from p-Be and p-Au collisions are well explained by electron pairs from
Analysis of electron pair production in the collision system Ar+KCl at 1.76 AGeV
International Nuclear Information System (INIS)
Lang, Simon Martin
2008-01-01
The HADES-spectrometer at GSI is used to measure the production of the light vector mesons ρ, ω and φ at SIS energies. Therefore, the medium sized collision system Ar+KCl was measured at 1.76 AGeV kinetic energy of beam particles. In this system the density of particle tracks is much larger as compared to the formerly used collision system C+C, making it necessary to upgrade the data analysis. The previous method of hard-cuts - used for particle identification - was replaced by a newly developed multi-variate analysis based on an artificial neural network. This algorithm has the benefit, that it is more robust against fluctuations in one or more of the used detector observables. This increases the overall efficiency and purity of the analysis procedure. Furthermore, the reconstruction of particle tracks inside the HADES spectrometer is based on a few position information, only. During analysis of raw data, these information are combined to a artificially large manifold of tracks. This leads to the general problem that one has to select the maximum number of true physical tracks out of this set of tracks per event. A new method of track selection is used to filter the data not only to select single tracks, but also to identify electron pairs created during Dalitz-decay of π 0 mesons, which build the bulk of combinatorial background. The result of the analysis is an efficiency corrected invariant mass spectrum of electron pairs, normalized to the mean number of pions per event. The spectrum consists of more than 16,000 pairs with an invariant mass larger than 150 MeV. In total more than 150000 pairs were found. A first comparison with the spectra calculated by using the old analysis approach shows a 30% enhancement in yield of reconstructed electron pairs. A first comparison with a simple thermal model implemented by the Pluto event generator, opens the possibility to compare the measured pair yield of ω and φ mesons via m T -scaling with the yield of η mesons
Neese, Frank; Wennmohs, Frank; Hansen, Andreas
2009-03-21
Coupled-electron pair approximations (CEPAs) and coupled-pair functionals (CPFs) have been popular in the 1970s and 1980s and have yielded excellent results for small molecules. Recently, interest in CEPA and CPF methods has been renewed. It has been shown that these methods lead to competitive thermochemical, kinetic, and structural predictions. They greatly surpass second order Moller-Plesset and popular density functional theory based approaches in accuracy and are intermediate in quality between CCSD and CCSD(T) in extended benchmark studies. In this work an efficient production level implementation of the closed shell CEPA and CPF methods is reported that can be applied to medium sized molecules in the range of 50-100 atoms and up to about 2000 basis functions. The internal space is spanned by localized internal orbitals. The external space is greatly compressed through the method of pair natural orbitals (PNOs) that was also introduced by the pioneers of the CEPA approaches. Our implementation also makes extended use of density fitting (or resolution of the identity) techniques in order to speed up the laborious integral transformations. The method is called local pair natural orbital CEPA (LPNO-CEPA) (LPNO-CPF). The implementation is centered around the concepts of electron pairs and matrix operations. Altogether three cutoff parameters are introduced that control the size of the significant pair list, the average number of PNOs per electron pair, and the number of contributing basis functions per PNO. With the conservatively chosen default values of these thresholds, the method recovers about 99.8% of the canonical correlation energy. This translates to absolute deviations from the canonical result of only a few kcal mol(-1). Extended numerical test calculations demonstrate that LPNO-CEPA (LPNO-CPF) has essentially the same accuracy as parent CEPA (CPF) methods for thermochemistry, kinetics, weak interactions, and potential energy surfaces but is up to 500
The VSEPR model of molecular geometry
Gillespie, Ronald J
2012-01-01
Valence Shell Electron Pair Repulsion (VSEPR) theory is a simple technique for predicting the geometry of atomic centers in small molecules and molecular ions. This authoritative reference was written by Istvan Hartiggai and the developer of VSEPR theory, Ronald J. Gillespie. In addition to its value as a text for courses in molecular geometry and chemistry, it constitutes a classic reference for professionals.Starting with coverage of the broader aspects of VSEPR, this volume narrows its focus to a succinct survey of the methods of structural determination. Additional topics include the appli
Horizontal vectorization of electron repulsion integrals.
Pritchard, Benjamin P; Chow, Edmond
2016-10-30
We present an efficient implementation of the Obara-Saika algorithm for the computation of electron repulsion integrals that utilizes vector intrinsics to calculate several primitive integrals concurrently in a SIMD vector. Initial benchmarks display a 2-4 times speedup with AVX instructions over comparable scalar code, depending on the basis set. Speedup over scalar code is found to be sensitive to the level of contraction of the basis set, and is best for (lAlB|lClD) quartets when lD = 0 or lB=lD=0, which makes such a vectorization scheme particularly suitable for density fitting. The basic Obara-Saika algorithm, how it is vectorized, and the performance bottlenecks are analyzed and discussed. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.
Holographic repulsion and confinement in gauge theory
Husain, Viqar; Kothawala, Dawood
2013-02-01
We show that for asymptotically anti-de Sitter (AdS) backgrounds with negative energy, such as the AdS soliton and regulated negative-mass AdS-Schwarzshild metrics, the Wilson loop expectation value in the AdS/CFT conjecture exhibits a Coulomb to confinement transition. We also show that the quark-antiquark (q \\bar{q}) potential can be interpreted as affine time along null geodesics on the minimal string worldsheet and that its intrinsic curvature provides a signature of transition to confinement phase. Our results suggest a generic (holographic) relationship between confinement in gauge theory and repulsive gravity, which in turn is connected with singularity avoidance in quantum gravity. Communicated by P R L V Moniz
Decay modes of two repulsively interacting bosons
International Nuclear Information System (INIS)
Kim, Sungyun; Brand, Joachim
2011-01-01
We study the decay of two repulsively interacting bosons tunnelling through a delta potential barrier by a direct numerical solution of the time-dependent Schroedinger equation. The solutions are analysed according to the regions of particle presence: both particles inside the trap (in-in), one particle in and one particle out (in-out) and both particles outside (out-out). It is shown that the in-in probability is dominated by the exponential decay, and its decay rate is predicted very well from outgoing boundary conditions. Up to a certain range of interaction strength, the decay of in-out probability is dominated by the single-particle decay mode. The decay mechanisms are adequately described by simple models.
A repulsive magnetic force driven translation micromirror
International Nuclear Information System (INIS)
Xue, Yuan; Zuo, Hui; He, Siyuan
2017-01-01
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 µ m to 3–4 µ m. 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 µ m 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. (paper)
A repulsive magnetic force driven translation micromirror
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.
Fast Electron Repulsion Integrals for Molecular Coulomb Sturmians
DEFF Research Database (Denmark)
Avery, James Emil
2013-01-01
A new method is presented for calculating interelectron repulsion integrals for molecular Coulomb Sturmian basis sets. This makes use of an expansion of densities in terms of 2k-Sturmians, and the interelectron repulsion integrals are then calculated by a method based on the theory of hyperspheri......A new method is presented for calculating interelectron repulsion integrals for molecular Coulomb Sturmian basis sets. This makes use of an expansion of densities in terms of 2k-Sturmians, and the interelectron repulsion integrals are then calculated by a method based on the theory...... 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...
Derrickson, J. H.; Dake, S.; Dong, B. L.; Eby, P. B.; Fountain, W. F.; Fuki, M.; Gregory, J. C.; Hayashi, T.; Iyono, A.; King, D. T.
1989-01-01
Recently, new calculations were made of the direct Coulomb pair cross section that rely less in arbitrary parameters. More accurate calculations of the cross section down to low pair energies were made. New measurements of the total direct electron pair yield, and the energy and angular distribution of the electron pairs in emulsion were made for O-16 at 60 and 200 GeV/amu at S-32 at 200 GeV/amu which give satisfactory agreement with the new calculations. These calculations and measurements are presented along with previous accelerator measurements made of this effect during the last 40 years. The microscope scanning criteria used to identify the direct electron pairs is described. Prospects for application of the pair method to cosmic ray energy measurements in the region 10 (exp 13) to 10 (exp 15) eV/amu are discussed.
Männer, R.
1989-12-01
This paper describes a systolic array processor for a ring image Cherenkov counter which is capable of identifying pairs of electron circles with a known radius and a certain minimum distance within 15 μs. The processor is a very flexible and fast device. It consists of 128 x 128 processing elements (PEs), where one PE is assigned to each pixel of the image. All PEs run synchronously at 40 MHz. The identification of electron circles is done by correlating the detector image with the proper circle circumference. Circle centers are found by peak detection in the correlation result. A second correlation with a circle disc allows circles of closed electron pairs to be rejected. The trigger decision is generated if a pseudo adder detects at least two remaining circles. The device is controlled by a freely programmable sequencer. A VLSI chip containing 8 x 8 PEs is being developed using a VENUS design system and will be produced in 2μ CMOS technology.
International Nuclear Information System (INIS)
Maenner, R.
1989-01-01
This paper describes a systolic array processor for a ring image Cherenkov counter which is capable of identifying pairs of electron circles with a known radius and a certain minimum distance within 15 μs. The processor is a very flexible and fast device. It consists of 128x128 processing elements (PEs), where one PE is assigned to each pixel of the image. All PEs run synchronously at 40 MHz. The identification of electron circles is done by correlating the detector image with the proper circle circumference. Circle centers are found by peak detection in the correlation result. A second correlation with a circle disc allows circles of closed electron pairs to be rejected. The trigger decision is generated if a pseudo adder detects at least two remaining circles. The device is controlled by a freely programmable sequencer. A VLSI chip containing 8x8 PEs is being developed using a VENUS design system and will be produced in 2μ CMOS technology. (orig.)
Batuk, Dmitry; Batuk, Maria; Abakumov, Artem M; Tsirlin, Alexander A; McCammon, Catherine; Dubrovinsky, Leonid; Hadermann, Joke
2013-09-03
Factors affecting the structure and orientation of the crystallographic shear (CS) planes in anion-deficient perovskites were investigated using the (Pb(1-z)Sr(z))(1-x)Fe(1+x)O(3-y) perovskites as a model system. The isovalent substitution of Sr(2+) for Pb(2+) highlights the influence of the A cation electronic structure because these cations exhibit very close ionic radii. Two compositional ranges have been identified in the system: 0.05 ≤ z ≤ 0.2, where the CS plane orientation gradually varies but stays close to (203)p, and 0.3 ≤ z ≤ 0.45 with (101)p CS planes. The incommensurately modulated structure of Pb0.792Sr0.168Fe1.040O2.529 was refined from neutron powder diffraction data using the (3 + 1)D approach (space group X2/m(α0γ), X = (1/2, 1/2, 1/2, 1/2), a = 3.9512(1) Å, b = 3.9483(1) Å, c = 3.9165(1) Å, β = 93.268(2)°, q = 0.0879(1)a* + 0.1276(1)c*, RF = 0.023, RP = 0.029, and T = 900 K). A comparison of the compounds with different CS planes indicates that the orientation of the CS planes is governed mainly by the stereochemical activity of the lone-electron-pair cations inside the perovskite blocks.
Axelrod models of social influence with cultural repulsion
Radillo-Díaz, Alejandro; Pérez, Luis A.; Del Castillo-Mussot, Marcelo
2009-12-01
Since both attractive and repulsive effects among agents are important in social systems, we present simulations of two models based on Axelrod’s homogenization mechanism that includes repulsion. These models are the repulsive model, where all individuals can repel, and the partially repulsive model where only a fraction of repelling agents are considered. In these two models, attractive dynamics is implemented for agents with the ability to repel each other only if the number of features shared by them is greater than a threshold parameter. Otherwise, repelling dynamics is used. In the repulsive model, the transition from a monocultural state to a fragmented one often occurs abruptly from one cultural-variability value to the next one and a second transition emerges. For the partially repulsive model, there are also two different transitions present: the initial one being as abrupt as the one found for the repulsive model, whereas the second one follows a less abrupt behavior and resembles that of the original Axelrod model. However, the second transition for this model occurrs from a partially fragmented state and not from a monocultural one.
Repulsion of polarized particles from two-dimensional materials
Rodríguez-Fortuño, Francisco J.; Picardi, Michela F.; Zayats, Anatoly V.
2018-05-01
Repulsion of nanoparticles, molecules, and atoms from surfaces can have important applications in nanomechanical devices, microfluidics, optical manipulation, and atom optics. Here, through the solution of a classical scattering problem, we show that a dipole source oscillating at a frequency ω can experience a robust and strong repulsive force when its near-field interacts with a two-dimensional material. As an example, the case of graphene is considered, showing that a broad bandwidth of repulsion can be obtained at frequencies for which propagation of plasmon modes is allowed 0 chemical potential tunable electrically or by chemical doping.
Role of Coulomb repulsion in multilayer cuprate superconductor
International Nuclear Information System (INIS)
Singh Chauhan, Ekta; Singh, Vipul; Masih, Piyush
2012-01-01
Although BCS theory completely neglects coulomb repulsion; Anderson and Morel showed very early that it plays a central role in superconductivity. Since all high T c superconductors are based on the structure of closely spaced square planner CuO 2 layers and role of interlayer interaction plays important role in enhancement of T c . Therefore the work has been dealt with 'Role of Coulomb repulsion in Multilayer Cuprate Superconductors'. An expression for transition temperature T c is obtained by using simple integration technique and is numerically solved. It has found that T c decreases with electronic repulsion. (author)
Photoionization of the valence shells of the neutral tungsten atom
Ballance, C. P.; McLaughlin, B. M.
2015-04-01
Results from large-scale theoretical cross section calculations for the total photoionization (PI) of the 4f, 5s, 5p and 6s orbitals of the neutral tungsten atom using the Dirac Coulomb R-matrix approximation (DARC: Dirac-atomic R-matrix codes) are presented. Comparisons are made with previous theoretical methods and prior experimental measurements. In previous experiments a time-resolved dual laser approach was employed for the photo-absorption of metal vapours and photo-absorption measurements on tungsten in a solid, using synchrotron radiation. The lowest ground state level of neutral tungsten is 5{{p}6}5{{d}4}6{{s}2}{{ }5}{{D}J}, with J = 0, and requires only a single dipole matrix for PI. To make a meaningful comparison with existing experimental measurements, we statistically average the large-scale theoretical PI cross sections from the levels associated with the ground state 5{{p}6}5{{d}4}6{{s}2}{{ }5}{{D}J} (J = 0, 1, 2, 3, 4) levels and the 5{{d}5}6{{s} 7}{{S}3} excited metastable level. As the experiments have a self-evident metastable component in their ground state measurement, averaging over the initial levels allows for a more consistent and realistic comparison to be made. In the wider context, the absence of many detailed electron-impact excitation (EIE) experiments for tungsten and its multi-charged ion stages allows current PI measurements and theory to provide a road-map for future EIE, ionization and di-electronic cross section calculations by identifying the dominant resonance structure and features across an energy range of hundreds of eV.
Synchrotron-based valence shell photoionization of CH radical
Energy Technology Data Exchange (ETDEWEB)
Gans, B., E-mail: berenger.gans@u-psud.fr, E-mail: christian.alcaraz@u-psud.fr; Falvo, C. [Institut des Sciences Moléculaires d’Orsay (ISMO), CNRS, Univ. Paris-Sud, Université Paris-Saclay, F-91405 Orsay (France); Holzmeier, F.; Röder, A. [Institut of Physical and Theoretical Chemistry, University of Würzburg, Am Hubland, D-97074 Würzburg (Germany); Krüger, J.; Garcia, G. A. [Synchrotron SOLEIL, L’Orme des Merisiers, Saint Aubin BP 48, F-91192 Gif sur Yvette Cedex (France); Lopes, A.; Alcaraz, C., E-mail: berenger.gans@u-psud.fr, E-mail: christian.alcaraz@u-psud.fr [Laboratoire de Chimie Physique, UMR 8000 CNRS—Univ. Paris-Sud, Univ. Paris-Saclay, Bât. 350, Centre Universitaire Paris-Sud, F-91405 Orsay Cedex (France); Fittschen, C. [Université Lille, CNRS, UMR 8522–PC2A–Physicochimie des Processus de Combustion et de l’Atmosphère, F-59000 Lille (France); Loison, J.-C. [Institut des Sciences Moléculaires, UMR 5255 CNRS—Université de Bordeaux, Bât. A12, 351 cours de la Libération, F-33405 Talence Cedex (France)
2016-05-28
We report the first experimental observations of X{sup +} {sup 1}Σ{sup +}←X {sup 2}Π and a{sup +} {sup 3}Π←X {sup 2}Π single-photon ionization transitions of the CH radical performed on the DESIRS beamline at the SOLEIL synchrotron facility. The radical was produced by successive hydrogen-atom abstractions on methane by fluorine atoms in a continuous microwave discharge flow tube. Mass-selected ion yields and photoelectron spectra were recorded as a function of photon energy using a double imaging photoelectron/photoion coincidence spectrometer. The ion yield appears to be strongly affected by vibrational and electronic autoionizations, which allow the observation of high Rydberg states of the neutral species. The photoelectron spectra enable the first direct determinations of the adiabatic ionization potential and the energy of the first triplet state of the cation with respect to its singlet ground state. This work also brings valuable information on the complex electronic structure of the CH radical and its cation and adds new observations to complement our understanding of Rydberg states and autoionization processes.
Is repulsion good for the health of chimeras?
Jalan, Sarika; Ghosh, Saptarshi; Patra, Bibhabasu
2017-10-01
Yes! Very much so. A chimera state refers to the coexistence of a coherent-incoherent dynamical evolution of identically coupled oscillators. We investigate the impact of multiplexing of a layer having repulsively coupled oscillators on the occurrence of chimeras in the layer having attractively coupled identical oscillators. We report that there exists an enhancement in the appearance of the chimera state in one layer of the multiplex network in the presence of repulsive coupling in the other layer. Furthermore, we show that a small amount of inhibition or repulsive coupling in one layer is sufficient to yield the chimera state in another layer by destroying its synchronized behavior. These results can be used to obtain insight into dynamical behaviors of those systems where both attractive and repulsive couplings exist among their constituents.
The Discovery of Gravitational Repulsion by Johannes Droste
McGruder, Charles Hosewell; VanDerMeer, B. Wieb
2018-01-01
In 1687 Newton published his universal law of gravitation, which states that the gravitational force is always attractive. This law is based on our terrestrial experience with slowly moving bodies (v Einstein completed his theory of general relativity (also referred to as Einstein’s Theory of Gravitation), which is valid not just for slowly moving bodies but also for those with relativistic velocities. In 1916 Johannes Droste submitted a PhD thesis on general relativity to his advisor, H.A. Lorentz. In it he calculated the motion of a particle in what he called a “single center” and today we call the Schwarzschild field and found that highly relativistic particles experience gravitational repulsion. Thus, his thesis written in Dutch and never before translated contains the discovery of gravitational repulsion. Because of its historical importance we translate the entire section of his thesis containing the discovery of gravitational repulsion. We also translate his thesis in the hope of clearing up a major historical misconception. Namely, that David Hilbert in 1917 discovered gravitational repulsion. In fact, Hilbert rediscovered it, apparently completely independent of Droste’s work. Finally we note that one of the biggest mysteries of astrophysics is the question of how highly energetic particles in relativistic jets and cosmic rays are accelerated. It has been suggested that gravitational repulsion is the mechanism responsible for these phenomena. An historical understanding of gravitational repulsion is therefore pertinent.
International Nuclear Information System (INIS)
Agakichiev, G.; Baur, R.; Breskin, A.; Chechik, R.; Drees, A.; Jacob, C.; Faschingbauer, U.; Fischer, P.; Fraenkel, Z.; Fuchs, C.; Gatti, E.; Glaessel, P.; Guenzel, T.; de los Heros, C.P.; Hess, F.; Irmscher, D.; Lenkeit, B.; Olsen, L.H.; Panebrattsev, Y.; Pfeiffer, A.; Ravinovich, I.; Rehak, P.; Schoen, A.; Schukraft, J.; Sampietro, M.; Shimansky, S.; Shor, A.; Specht, H.J.; Steiner, V.; Tapprogge, S.; Tel-Zur, G.; Tserruya, I.; Ullrich, T.; Wurm, J.P.; Yurevich, V.
1995-01-01
We report on measurements of low-mass electron pairs in 450 GeV p-Be, p-Au, and 200 GeV/nucleon S-Au collisions at central rapidities. For the proton induced interactions, the low-mass spectra are, within the systematic errors, satisfactorily explained by electron pairs from hadron decays, whereas in the S-Au system an enhancement over the hadronic contributions by a factor of 5.0±0.7(stat)±2.0(syst) in the invariant mass range 0.2 2 is observed. The properties of the excess suggest that it arises from two-pion annihilation ππ→e + e -
Modulation of repulsive forces between neurofilaments by sidearm phosphorylation
International Nuclear Information System (INIS)
Kumar, Sanjay; Hoh, Jan H.
2004-01-01
Recent studies have advanced the notion that the axonal organization of neurofilaments (NFs) is based on mutual steric repulsion between the unstructured 'sidearm' domains of adjacent NFs. Here, we present experimental evidence that these repulsive forces are modulated by the degree of sidearm phosphorylation. When NFs are sedimented into a gelatinous pellet, pellet volume falls with increasing ionic strength and enzymatic dephosphorylation; sedimentation of phosphorylated NFs in the presence of divalent cations also dramatically reduces pellet volume. Further, atomic force microscopy imaging of isolated mammalian NFs reveals robust exclusion of colloidal particles from the NF backbone that is reduced at high ionic strength and attenuated when the filaments are enzymatically dephosphorylated. Phosphate-phosphate repulsion on the NF sidearm appears to modulate NF excluded volume in a graded fashion, thereby controlling axonal NF organization through interfilament forces
Repulsive gravitational forces: A possible mechanism for clustering
International Nuclear Information System (INIS)
Eisenstaedt, J.
1977-01-01
It is well known that, in a homogeneous cosmological universe, a positive cosmological constant induces repulsive forces. We show here that in a locally inhomogeneous cosmological model these repulsive forces are related to the sign of q, the deceleration parameter of the associated cosmological space, and to the sign of m, the apparent mass of the central perturbation (which can be negative with a positive energy density everywhere). When q is almost zero--crossing the value zero--small random perturbations of the matter density are the sources of a gravitational instability which can generate a mechanism of fragmentation in an a priori homogeneous universe
Repulsive Casimir-Polder potential by a negative reflecting surface
Yuan, Qi-Zhang
2015-07-01
We present a scheme to generate an all-range long repulsive Casimir-Polder potential between a perfect negative reflecting surface and a ground-state atom. The repulsive potential is stable and does not decay with time. The Casimir-Polder potential is proportional to z-2 at short atom-surface distances and to z-4 at long atom-surface distances. Because of these advantages, this potential can help in building quantum reflectors, quantum levitating devices, and waveguides for matter waves.
Repulsive Casimir force in Bose–Einstein Condensate
Mehedi Faruk, Mir; Biswas, Shovon
2018-04-01
We study the Casimir effect for a three dimensional system of ideal free massive Bose gas in a slab geometry with Zaremba and anti-periodic boundary conditions. It is found that for these type of boundary conditions the resulting Casimir force is repulsive in nature, in contrast with usual periodic, Dirichlet or Neumann boundary condition where the Casimir force is attractive (Martin and Zagrebnov 2006 Europhys. Lett. 73 15). Casimir forces in these boundary conditions also maintain a power law decay function below condensation temperature and exponential decay function above the condensation temperature albeit with a positive sign, identifying the repulsive nature of the force.
Viscoelastic properties of attractive and repulsive colloidal glasses
International Nuclear Information System (INIS)
Puertas, Antonio M; Zaccarelli, Emanuela; Sciortino, Francesco
2005-01-01
We report a numerical study of the shear viscosity and the frequency dependent elastic moduli close to dynamical arrest for a model of short range attractive colloids, both for the repulsive and the attractive glass transition. Calculating the stress autocorrelation functions, we find that density fluctuations of wavevectors close to the first peak in the structure factor control the viscosity rise on approaching the repulsive glass, while fluctuations of larger wavevectors control the viscosity close to the attractive glass. On approaching the glass transition, the viscosity diverges with a power law with the same exponent as the density autocorrelation time. (letter to the editor)
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.
Repulsion-based model for contact angle saturation in electrowetting.
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.
An Adaptation-Induced Repulsion Illusion in Tactile Spatial Perception
Directory of Open Access Journals (Sweden)
Lux Li
2017-06-01
Full Text Available Following focal sensory adaptation, the perceived separation between visual stimuli that straddle the adapted region is often exaggerated. For instance, in the tilt aftereffect illusion, adaptation to tilted lines causes subsequently viewed lines with nearby orientations to be perceptually repelled from the adapted orientation. Repulsion illusions in the nonvisual senses have been less studied. Here, we investigated whether adaptation induces a repulsion illusion in tactile spatial perception. In a two-interval forced-choice task, participants compared the perceived separation between two point-stimuli applied on the forearms successively. Separation distance was constant on one arm (the reference and varied on the other arm (the comparison. In Experiment 1, we took three consecutive baseline measurements, verifying that in the absence of manipulation, participants’ distance perception was unbiased across arms and stable across experimental blocks. In Experiment 2, we vibrated a region of skin on the reference arm, verifying that this focally reduced tactile sensitivity, as indicated by elevated monofilament detection thresholds. In Experiment 3, we applied vibration between the two reference points in our distance perception protocol and discovered that this caused an illusory increase in the separation between the points. We conclude that focal adaptation induces a repulsion aftereffect illusion in tactile spatial perception. The illusion provides clues as to how the tactile system represents spatial information. The analogous repulsion aftereffects caused by adaptation in different stimulus domains and sensory systems may point to fundamentally similar strategies for dynamic sensory coding.
4-center STO interelectron repulsion integrals with Coulomb Sturmians
DEFF Research Database (Denmark)
Avery, James Emil; Avery, John Scales
2018-01-01
Abstract We present a method for evaluating 4-center electron repulsion integrals (ERI) for Slater-type orbitals by way of expansions in terms of Coulomb Sturmians. The ERIs can then be evaluated using our previously published methods for rapid evaluation of Coulomb Sturmians through hyperspherical...
Quest for Casimir repulsion between Chern-Simons surfaces
Fialkovsky, Ignat; Khusnutdinov, Nail; Vassilevich, Dmitri
2018-04-01
In this paper we critically reconsider the Casimir repulsion between surfaces that carry the Chern-Simons interaction (corresponding to the Hall-type conductivity). We present a derivation of the Lifshitz formula valid for arbitrary planar geometries and discuss its properties. This analysis allows us to resolve some contradictions in the previous literature. We compute the Casimir energy for two surfaces that have constant longitudinal and Hall conductivities. The repulsion is possible only if both surfaces have Hall conductivities of the same sign. However, there is a critical value of the longitudinal conductivity above which the repulsion disappears. We also consider a model where both parity odd and parity even terms in the conductivity are produced by the polarization tensor of surface modes. In contrast to the previous publications [L. Chen and S.-L. Wan, Phys. Rev. B 84, 075149 (2011), 10.1103/PhysRevB.84.075149; Phys. Rev. B 85, 115102 (2012), 10.1103/PhysRevB.85.115102], we include the parity anomaly term. This term ensures that the conductivities vanish for infinitely massive surface modes. We find that at least for a single mode, regardless of the sign and value of its mass, there is no Casimir repulsion.
Melting-curve extrema from a repulsive ''step'' potential
International Nuclear Information System (INIS)
Young, D.A.; Alder, B.J.
1977-01-01
Molecular dynamics calculations in two dimensions for particles interacting with a repulsive ''step'' potential show melting-curve maxima and minima as well as solid-solid phase transitions. These features are similar to those observed in the phase diagram of cesium and cerium
The Role of Repulsion in Colloidal Crystal Engineering with DNA
Energy Technology Data Exchange (ETDEWEB)
Seo, Soyoung E. [Department; Li, Tao [X-ray; Senesi, Andrew J. [X-ray; Mirkin, Chad A. [Department; Lee, Byeongdu [X-ray
2017-11-07
Hybridization interactions between DNA-functionalized nanoparticles (DNA-NPs) can be used to program the crystallization behavior of superlattices, yielding access to complex three-dimensional structures with more than 30 different lattice symmetries. The first superlattice structures using DNA-NPs as building blocks were identified almost two decades ago, yet the role of repulsive interactions in guiding structure formation is still largely unexplored. Here, a com-prehensive approach is taken to study the role of repulsion in the assembly behavior of DNA-NPs, enabling the calculation of interparticle interaction potentials based on experimental results. In this work, we used two different means to assemble DNA-NPs—Watson-Crick base pairing interactions and depletion interactions—and systematically varied the salt concen-tration to study the effective interactions in DNA-NP superlattices. A comparison between the two systems allows us to decouple the repulsive forces from the attractive hybridization interactions that are sensitive to the ionic environment. We find that the gap distance between adjacent DNA-NPs follows a simple power law dependence on solution ionic strength regardless of the type of attractive forces present. This result suggests that the observed trend is driven by repulsive inter-actions. To better understand such behavior, we propose a mean-field model that provides a mathematical description for the observed trend. This model shows that the trend is due to the variation in the effective cross-sectional diameter of DNA duplex and the thickness of DNA shell.
Spontaneous symmetry breaking in vortex systems with two repulsive lengthscales.
Curran, P J; Desoky, W M; Milosević, M V; Chaves, A; Laloë, J-B; Moodera, J S; Bending, S J
2015-10-23
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.
Mode repulsion of ultrasonic guided waves in rails
CSIR Research Space (South Africa)
Loveday, Philip W
2018-03-01
Full Text Available . The modes can therefore be numbered in the same way that Lamb waves in plates are numbered, making it easier to communicate results. The derivative of the eigenvectors with respect to wavenumber contains the same repulsion term and shows how the mode shapes...
Repulsive Casimir force from fractional Neumann boundary conditions
International Nuclear Information System (INIS)
Lim, S.C.; Teo, L.P.
2009-01-01
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.
The similarity of attractive and repulsive forces on a lattice
Mirahmadi, Marjan-S.; Fatollahi, Amir H.; Khorrami, Mohammad
2015-07-01
On a lattice, as the momentum space is compact, the kinetic energy is bounded not only from below but also from above. It is shown that this somehow removes the distinction between repulsive and attractive forces. In particular, it is seen that a region with attractive force would appear forbidden for states with energies higher than a certain value, while repulsive forces could develop bound-states. An explicit transformation is introduced which transforms the spectrum of a system corresponding to a repulsive force, to that of a similar system corresponding to an attractive force. Explicit numerical examples are presented for discrete energies of bound-states of a particle experiencing repulsive force by a piecewise constant potential. Finally, the parameters of a specific one-dimensional (1D) translationally invariant system on continuum are tuned so that the energy of the system resembles the kinetic energy of a system on a 1D lattice. In particular, the parameters are tuned so that while the width of the first energy band and its position are kept finite, the gap between the first energy band and the next energy band goes to infinity, so that effectively only the first energy band is relevant.
One-loop quantum gravity repulsion in the early Universe.
Broda, Bogusław
2011-03-11
Perturbative quantum gravity formalism is applied to compute the lowest order corrections to the classical spatially flat cosmological Friedmann-Lemaître-Robertson-Walker solution (for the radiation). The presented approach is analogous to the approach applied to compute quantum corrections to the Coulomb potential in electrodynamics, or rather to the approach applied to compute quantum corrections to the Schwarzschild solution in gravity. In the framework of the standard perturbative quantum gravity, it is shown that the corrections to the classical deceleration, coming from the one-loop graviton vacuum polarization (self-energy), have (UV cutoff free) opposite to the classical repulsive properties which are not negligible in the very early Universe. The repulsive "quantum forces" resemble those known from loop quantum cosmology.
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 ......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...
Pattern formation in annular systems of repulsive particles
International Nuclear Information System (INIS)
Marschler, Christian; Starke, Jens; Sørensen, Mads P.; Gaididei, Yuri B.; Christiansen, Peter L.
2016-01-01
General particle models with symmetric and asymmetric repulsion are studied and investigated for finite-range and exponential interaction in an annulus. In the symmetric case transitions from one- to multi-lane behavior including multistability are observed for varying particle density and for a varying curvature with fixed density. Hence, the system cannot be approximated by a periodic channel. In the asymmetric case, which is important in pedestrian dynamics, we reveal an inhomogeneous new phase, a traveling wave reminiscent of peristaltic motion. - Highlights: • An asymmetrically interacting repulsive particle model is introduced. • Multi-stability is found in a pedestrian dynamics model. • Transitions from one- to multi-lane behavior are studied numerically.
Swarming and Pattern Formation due to Selective Attraction and Repulsion
Romanczuk, Pawel; Schimansky-Geier, Lutz
2012-01-01
We discuss the collective dynamics of self-propelled particles with selective attraction and repulsion interactions. Each particle, or individual, may respond differently to its neighbours depending on the sign of their relative velocity. Thus, it is able to distinguish approaching (coming closer) and retreating (moving away) individuals. This differentiation of the social response is motivated by the response to looming visual stimuli and may be seen as a generalization of the previously pro...
Vortical null orbits, repulsive barriers, energy confinement in Kerr metric
Energy Technology Data Exchange (ETDEWEB)
Calvani, M [Padua Univ. (Italy). Ist. di Astronomia; De Felice, F
1978-10-01
The complete analytical description of the null trajectories in the field of a Kerr naked singularity is given. Two peculiar phenomena are described: the existence of repulsive barriers in the r < O world and the existence of null circular bound orbits which surround the singularity in 'shells'. They distribute around the surface at r = m, which is the position of the horizon in the extreme black-hole case; this suggests that a naked singularity 'remembers' the position of the last horizon.
Measured long-range repulsive Casimir–Lifshitz forces
Munday, J. N.; Capasso, Federico; Parsegian, V. Adrian
2014-01-01
Quantum fluctuations create intermolecular forces that pervade macroscopic bodies1–3. At molecular separations of a few nanometres or less, these interactions are the familiar van der Waals forces4. However, as recognized in the theories of Casimir, Polder and Lifshitz5–7, at larger distances and between macroscopic condensed media they reveal retardation effects associated with the finite speed of light. Although these long-range forces exist within all matter, only attractive interactions have so far been measured between material bodies8–11. Here we show experimentally that, in accord with theoretical prediction12, the sign of the force can be changed from attractive to repulsive by suitable choice of interacting materials immersed in a fluid. The measured repulsive interaction is found to be weaker than the attractive. However, in both cases the magnitude of the force increases with decreasing surface separation. Repulsive Casimir–Lifshitz forces could allow quantum levitation of objects in a fluid and lead to a new class of switchable nanoscale devices with ultra-low static friction13–15. PMID:19129843
Measured long-range repulsive Casimir-Lifshitz forces.
Munday, J N; Capasso, Federico; Parsegian, V Adrian
2009-01-08
Quantum fluctuations create intermolecular forces that pervade macroscopic bodies. At molecular separations of a few nanometres or less, these interactions are the familiar van der Waals forces. However, as recognized in the theories of Casimir, Polder and Lifshitz, at larger distances and between macroscopic condensed media they reveal retardation effects associated with the finite speed of light. Although these long-range forces exist within all matter, only attractive interactions have so far been measured between material bodies. Here we show experimentally that, in accord with theoretical prediction, the sign of the force can be changed from attractive to repulsive by suitable choice of interacting materials immersed in a fluid. The measured repulsive interaction is found to be weaker than the attractive. However, in both cases the magnitude of the force increases with decreasing surface separation. Repulsive Casimir-Lifshitz forces could allow quantum levitation of objects in a fluid and lead to a new class of switchable nanoscale devices with ultra-low static friction.
Wang, Wei; Zhuang, Mengdi; Zheng, Sining
2018-02-01
In this paper we study the global boundedness of solutions to the fully parabolic attraction-repulsion chemotaxis system with logistic source: ut = Δu - χ∇ ṡ (u∇v) + ξ∇ ṡ (u∇w) + f (u), vt = Δv - βv + αu, wt = Δw - δw + γu, subject to homogeneous Neumann boundary conditions in a bounded and smooth domain Ω ⊂Rn (n ≥ 1), where χ, α, ξ, γ, β and δ are positive constants, and f : R → R is a smooth function generalizing the logistic source f (s) = a - bsθ for all s ≥ 0 with a ≥ 0, b > 0 and θ ≥ 1. It is shown that when the repulsion cancels the attraction (i.e. χα = ξγ), the solution is globally bounded if n ≤ 3, or θ >θn : = min {n+2}/4, n/√{n2 + 6 n + 17 }/-n2 - 3 n + 4 4 } with n ≥ 2. Therefore, due to the inhibition of repulsion to the attraction, in any spatial dimension, the exponent θ is allowed to take values less than 2 such that the solution is uniformly bounded in time.
Energy Technology Data Exchange (ETDEWEB)
Yamamoto, Kentaro, E-mail: kyamamoto@fukui.kyoto-u.ac.jp; Takatsuka, Kazuo, E-mail: kaztak@fukui.kyoto-u.ac.jp
2016-08-22
Graphical abstract: Asymptotic biradical state produced by the excited-state coupled proton–electron transfer (CPET), resulting in charge separation (proton–electron pair creation) on a proton–electron acceptor A, in a series of photochemical systems generally denoted as X–Mn–OH{sub 2}⋯A, where X = (OH, Ca(OH){sub 3}) and A = (N-methylformamidine, guanidine, imidazole, or ammonia clusters). - Abstract: In this perspective article, we review, along with presenting new results, a series of our theoretical analyses on the excited-state mechanism of charge separation (proton–electron pair creation) relevant to the photoinduced water-splitting reaction (2H{sub 2}O → 4H{sup +} + 4e{sup −} + O{sub 2}) in organic and biological systems, which quite often includes Mn clusters in various molecular configurations. The present mechanism is conceived to be universal in the triggering process of the photoexcited water splitting dynamics. In other words, any Mn-based catalytic charge separation is quite likely to be initiated according to this mechanism. As computationally tractable yet realistic models, we examine a series of systems generally expressed as X–Mn–OH{sub 2}⋯A, where X = (OH, Ca(OH){sub 3}) and A = (N-methylformamidine, guanidine, imidazole or ammonia cluster) in terms of the theory of nonadiabatic electron wavepacket dynamics. We first find both an electron and a proton are simultaneously transferred to the acceptors through conical intersections upon photoexcitation. In this mechanism, the electron takes different pathways from that of the proton and reaches the densely lying Rydberg-like states of the acceptors in the end, thereby inducing charge separation. Therefore the presence of the Rydberg-like diffused unoccupied states as an electron acceptor is critical for this reaction to proceed. We also have found another crucial nonadiabatic process that deteriorates the efficiency of charge separation by rendering the created pair of proton
Energy Technology Data Exchange (ETDEWEB)
Shcherbakov, V.V.; Krivdin, L.B.; Kalabin, G.A.; Trofimov, B.A.
1986-11-20
The authors have previously established that the direct /sup 13/C-/sup 13/C coupling constants are stereospecific relative to the orientation of unshared electron pairs (UEP) of nitrogen and oxygen atoms. Here they show that the nitrogen UEP produces a positive contribution to the direct /sup 13/C-/sup 13/C coupling constant of an adjacent syn-periplanar carbon-carbon bond and not to a negative contribution of the corresponding constant of the anti-periplanar bond. Thus, the observed effect is not a consequence of the interaction of the heteroatom UEP with the anti-bonding orbital of the adjacent anti-periplanar bond (n/sub o-o/* interaction) as in the case of anomeric and related effects.
Pattern formation in annular systems of repulsive particles
DEFF Research Database (Denmark)
Marschler, Christian; Starke, Jens; Sørensen, Mads Peter
2016-01-01
General particle models with symmetric and asymmetric repulsion are studied and investigated for finite-range and exponential interaction in an annulus. In the symmetric case transitions from one- to multi-lane behavior including multistability are observed for varying particle density and for a ...... and for a varying curvature with fixed density. Hence, the system cannot be approximated by a periodic channel. In the asymmetric case, which is important in pedestrian dynamics, we reveal an inhomogeneous new phase, a traveling wave reminiscent of peristaltic motion....
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...... polarized (ferromagnetic) domains are then examined for a binary mixture of atoms with a general mass ratio. Our results indicate that mass imbalance lowers the critical interaction strength for phase-separation, but that very short quasiparticle decay times will complicate the experimental observation...
Attractive and repulsive cracks in a heterogeneous material
International Nuclear Information System (INIS)
Cortet, Pierre-Philippe; Huillard, Guillaume; Vanel, Loïc; Ciliberto, Sergio
2008-01-01
We study experimentally the paths of an assembly of cracks growing in interaction in a heterogeneous two-dimensional elastic brittle material submitted to uniaxial stress. For a given initial crack assembly geometry, we observe two types of crack path. The first one corresponds to a repulsion followed by an attraction on one end of the crack and a tip-to-tip attraction on the other end. The second one corresponds to a pure attraction. Only one of the crack path types is observed in a given sample. Thus, selection between the two types appears as a statistical collective process
Pairing from strong repulsion in triangular lattice Hubbard model
Zhang, Shang-Shun; Zhu, Wei; Batista, Cristian D.
2018-04-01
We propose a pairing mechanism between holes in the dilute limit of doped frustrated Mott insulators. Hole pairing arises from a hole-hole-magnon three-body bound state. This pairing mechanism has its roots on single-hole kinetic energy frustration, which favors antiferromagnetic (AFM) correlations around the hole. We demonstrate that the AFM polaron (hole-magnon bound state) produced by a single hole propagating on a field-induced polarized background is strong enough to bind a second hole. The effective interaction between these three-body bound states is repulsive, implying that this pairing mechanism is relevant for superconductivity.
Swarming and pattern formation due to selective attraction and repulsion.
Romanczuk, Pawel; Schimansky-Geier, Lutz
2012-12-06
We discuss the collective dynamics of self-propelled particles with selective attraction and repulsion interactions. Each particle, or individual, may respond differently to its neighbours depending on the sign of their relative velocity. Thus, it is able to distinguish approaching (coming closer) and retreating (moving away) individuals. This differentiation of the social response is motivated by the response to looming visual stimuli and may be seen as a generalization of the previously proposed escape and pursuit interactions motivated by empirical evidence for cannibalism as a driving force of collective migration in locusts and Mormon crickets. The model can account for different types of behaviour such as pure attraction, pure repulsion or escape and pursuit, depending on the values (signs) of the different response strengths. It provides, in the light of recent experimental results, an interesting alternative to previously proposed models of collective motion with an explicit velocity-alignment interaction. We discuss the derivation of a coarse-grained description of the system dynamics, which allows us to derive analytically the necessary condition for emergence of collective motion. Furthermore, we analyse systematically the onset of collective motion and clustering in numerical simulations of the model for varying interaction strengths. We show that collective motion arises only in a subregion of the parameter space, which is consistent with the analytical prediction and corresponds to an effective escape and/or pursuit response.
Nuclear many-body problem with repulsive hard core interactions
Energy Technology Data Exchange (ETDEWEB)
Haddad, L M
1965-07-01
The nuclear many-body problem is considered using the perturbation-theoretic approach of Brueckner and collaborators. This approach is outlined with particular attention paid to the graphical representation of the terms in the perturbation expansion. The problem is transformed to centre-of-mass coordinates in configuration space and difficulties involved in ordinary methods of solution of the resulting equation are discussed. A new technique, the 'reference spectrum method', devised by Bethe, Brandow and Petschek in an attempt to simplify the numerical work in presented. The basic equations are derived in this approximation and considering the repulsive hard core part of the interaction only, the effective mass is calculated at high momentum (using the same energy spectrum for both 'particle' and 'hole' states). The result of 0.87m is in agreement with that of Bethe et al. A more complete treatment using the reference spectrum method in introduced and a self-consistent set of equations is established for the reference spectrum parameters again for the case of hard core repulsions. (author)
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.
Repulsive effects of hydrophobic diamond thin films on biomolecule detection
International Nuclear Information System (INIS)
Ruslinda, A. Rahim; Ishiyama, Y.; Penmatsa, V.; Ibori, S.; Kawarada, H.
2015-01-01
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
Repulsive Casimir-Polder forces from cosmic strings
International Nuclear Information System (INIS)
Saharian, A.A.; Kotanjyan, A.S.
2011-01-01
We investigate the Casimir-Polder force acting on a polarizable microparticle in the geometry of a straight cosmic string. In order to develop this analysis we evaluate the electromagnetic field Green tensor on the imaginary frequency axis. The expression for the Casimir-Polder force is derived in the general case of anisotropic polarizability. In dependence on the eigenvalues for the polarizability tensor and of the orientation of its principal axes, the Casimir-Polder force can be either repulsive or attractive. Moreover, there are situations where the force changes the sign with separation. We show that for an isotropic polarizability tensor the force is always repulsive. At large separations between the microparticle and the string, the force varies inversely with the fifth power of the distance. In the non-retarded regime, corresponding to separations smaller than the relevant transition wavelengths, the force decays with the inverse fourth power of the distance. In the case of anisotropic polarizability, the dependence of the Casimir-Polder potential on the orientation of the polarizability tensor principal axes also leads to a moment of force acting on the particle. (orig.)
Repulsive DNA-DNA interactions accelerate viral DNA packaging in phage phi29
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...
Repulsive DNA-DNA interactions accelerate viral DNA packaging in phage Phi29.
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.
Optical absorptions of an exciton in a quantum ring: Effect of the repulsive core
International Nuclear Information System (INIS)
Xie, Wenfang
2013-01-01
We study the optical absorptions of an exciton in a quantum ring. The quantum ring is described as a circular quantum dot with a repulsive core. The advantage of our methodology is that one can investigate the influence of the repulsive core by varying two parameters in the confinement potential. The linear, third-order nonlinear and total optical absorption coefficients have been examined with the change of the confinement potential. The results show that the optical absorptions are strongly affected by the repulsive core. Moreover, the repulsive core can influence the oscillation in the resonant peak of the absorption coefficients.
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.
Phases and amplitudes for a modified repulsive Coulomb field
International Nuclear Information System (INIS)
Chidichimo, M.C.; Davison, T.S.
1990-01-01
The asymptotic form of the radial wave function for positive-energy states is calculated for the case of a repulsive Coulomb field. The cases of a pure Coulomb potential and a modified Coulomb potential are considered. Second-order analytic solutions for the amplitudes and phases are obtained when the modifications to the pure Coulombic potential take the form αr -2 +βr -3 +γr -4 , using the Jeffreys or WKB method. For the case of a pure Coulomb field, numerical results obtained from this method were compared with ''exact'' numerical results that were obtained using the analytic properties of the Coulomb wave functions. Tables are presented to show the conditions under which the method is accurate
Attractive and Repulsive Forces on Particles in Oscillatory Flow
Agarwal, Siddhansh; Rallabandi, Bhargav; Raju, David; Thameem, Raqeeb; Hilgenfeldt, Sascha
2016-11-01
A large class of oscillating flows gives rise to rectified streaming motion of the fluid. It has recently been shown that particle transport in such flows, excited by bubbles oscillating at ultrasound frequencies, leads to differential displacement and efficient sorting of microparticles by size. We derive a general expression for the instantaneous radial force experienced by a small spherical particle in the vicinity of an oscillating interface, and generalize the radial projection of the Maxey-Riley equation to include this effect. Varying relevant system parameters, we show that the net effect on the particle can be either an attraction to or a repulsion from the bubble surface, depending in particular on the particle size and the particle/fluid density contrast. We demonstrate that these predictions are in agreement with a variety of experiments.
Review - On-chip diamagnetic repulsion in continuous flow
Directory of Open Access Journals (Sweden)
Mark D Tarn, Noriyuki Hirota, Alexander Iles and Nicole Pamme
2009-01-01
Full Text Available We explore the potential of a microfluidic continuous flow particle separation system based on the repulsion of diamagnetic materials from a high magnetic field. Diamagnetic polystyrene particles in paramagnetic manganese (II chloride solution were pumped into a microfluidic chamber and their deflection behaviour in a high magnetic field applied by a superconducting magnet was investigated. Two particle sizes (5 and 10 μm were examined in two concentrations of MnCl2 (6 and 10%. The larger particles were repelled to a greater extent than the smaller ones, and the effect was greatly enhanced when the particles were suspended in a higher concentration of MnCl2. These findings indicate that the system could be viable for the separation of materials of differing size and/or diamagnetic susceptibility, and as such could be suitable for the separation and sorting of small biological species for subsequent studies.
Instant transformation of learned repulsion into motivational "wanting".
Robinson, Mike J F; Berridge, Kent C
2013-02-18
Learned cues for pleasant reward 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 a past association with reward outcome. We demonstrate that cravings are more than merely the products of accumulated pleasure memories-even a repulsive learned cue for unpleasantness can become suddenly desired via the activation of mesocorticolimbic circuitry. Rats learned repulsion toward a Pavlovian cue (a briefly-inserted metal lever) that always predicted an unpleasant Dead Sea saltiness sensation. Yet, upon first reencounter in a novel sodium-depletion state to promote mesocorticolimbic reactivity (reflected by elevated Fos activation in ventral tegmentum, nucleus accumbens, ventral pallidum, and the 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 never having tasted intense saltiness as anything other than disgusting. Instant desire transformation of a learned cue contradicts views that Pavlovian desires are essentially based on previously learned values (e.g., prediction error or temporal difference models). Instead desire is recomputed at reencounter by integrating Pavlovian information with the current brain/physiological state. This powerful brain transformation reverses strong learned revulsion into avid attraction. When applied to addiction, related mesocorticolimbic transformations (e.g., drugs or 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. Copyright © 2013 Elsevier Ltd. All rights reserved.
From repulsive to attractive glass: A rheological investigation.
Zhou, Zhi; Jia, Di; Hollingsworth, Javoris V; Cheng, He; Han, Charles C
2015-12-21
Linear rheological properties and yielding behavior of polystyrene core and poly (N-isopropylacrylamide) (PNIPAM) shell microgels were investigated to understand the transition from repulsive glass (RG) to attractive glass (AG) and the A3 singularity. Due to the volume phase transition of PNIPAM in aqueous solution, the microgel-microgel interaction potential gradually changes from repulsive to attractive. In temperature and frequency sweep experiments, the storage modulus (G') and loss modulus (G″) increased discontinuously when crossing the RG-to-AG transition line, while G' at low frequency exhibited a different volume fraction (Φ) dependence. By fitting the data of RG and AG, and then extrapolating to high volume fraction, the difference between RG and AG decreased and the existence of A3 singularity was verified. Dynamic strain sweep experiments were conducted to confirm these findings. RG at 25 °C exhibited one-step yielding, whereas AG at 40 °C showed a typical two-step yielding behavior; the first yielding strain remained constant and the second one gradually decreased as the volume fraction increased. By extrapolating the second yield strain to that of the first one, the predicted A3 singularity was at 0.61 ± 0.02. At 37 °C, when Φeff = 0.59, AG showed one step yielding as the length of the attractive bond increased. The consistency and agreement of the experimental results reaffirmed the existence of A3 singularity, where the yielding behavior of RG and AG became identical.
Scemama, Anthony; Caffarel, Michel; Ramírez-Solís, Alejandro
2009-08-06
We study the nature of the electron pairing at the most important critical points of the singlet potential energy surface of the 2O2 O4 reaction and its evolution along the reaction coordinate using the electron pair localization function (EPLF) [Scemama, A.; Chaquin, P.; Caffarel, M. J. Chem. Phys. 2004, 121, 1725]. To do that, the 3D topology of the EPLF calculated with quantum Monte Carlo (at both variational and fixed-node-diffusion Monte Carlo levels) using Hartree-Fock, multiconfigurational CASSCF, and explicitly correlated trial wave functions is analyzed. At the O4 equilibrium geometry the EPLF analysis reveals four equivalent covalent bonds and two lone pairs on each oxygen atom. Along the reaction path toward dissociation it is found that the two oxygen-oxygen bonds are not broken simultaneously but sequentially, and then the lone pairs are rearranged. In a more general perspective, the usefulness of the EPLF as a unique tool to analyze the topology of electron pairing in nontrivial chemical bonding situations as well as to visualize the major steps involved in chemical reactivity is emphasized. In contrast with most standard schemes to reveal electron localization (atoms in molecules, electron localization function, natural bond orbital, etc.), the newly introduced EPLF function gives a direct access to electron pairings in molecules.
Arias, E.; Florez, E.; Pérez-Torres, J. F.
2017-06-01
A new algorithm for the determination of equilibrium structures suitable for metal nanoclusters is proposed. The algorithm performs a stochastic search of the minima associated with the nuclear potential energy function restricted to a sphere (similar to the Thomson problem), in order to guess configurations of the nuclear positions. Subsequently, the guessed configurations are further optimized driven by the total energy function using the conventional gradient descent method. This methodology is equivalent to using the valence shell electron pair repulsion model in guessing initial configurations in the traditional molecular quantum chemistry. The framework is illustrated in several clusters of increasing complexity: Cu7, Cu9, and Cu11 as benchmark systems, and Cu38 and Ni9 as novel systems. New equilibrium structures for Cu9, Cu11, Cu38, and Ni9 are reported.
Thermodynamics and elastic moduli of fluids with steeply repulsive potentials
Heyes, D. M.
1997-08-01
Analytic expressions for the thermodynamic properties and elastic moduli of molecular fluids interacting with steeply repulsive potentials are derived using Rowlinson's hard-sphere perturbation treatment which employs a softness parameter, λ specifying the deviation from the hard-sphere potential. Generic potentials of this form might be used to represent the interactions between near-hard-sphere stabilized colloids. Analytic expressions for the equivalent hard-sphere diameter of inverse power [ɛ(σ/r)n where ɛ sets the energy scale and σ the distance scale] exponential and logarithmic potential forms are derived using the Barker-Henderson formula. The internal energies in the hard-sphere limit are predicted essentially exactly by the perturbation approach when compared against molecular dynamics simulation data using the same potentials. The elastic moduli are similarly accurately predicted in the hard-sphere limit, as they are trivially related to the internal energy. The compressibility factors from the perturbation expansion do not compare as favorably with simulation data, and in this case the Carnahan-Starling equation of state prediction using the analytic effective hard-sphere diameter would appear to be a preferable route for this thermodynamic property. A more refined state point dependent definition for the effective hard-sphere diameter is probably required for this property.
Pairing from dynamically screened Coulomb repulsion in bismuth
Ruhman, Jonathan; Lee, Patrick A.
2017-12-01
Recently, Prakash et al. have discovered bulk superconductivity in single crystals of bismuth, which is a semimetal with extremely low carrier density. At such low density, we argue that conventional electron-phonon coupling is too weak to be responsible for the binding of electrons into Cooper pairs. We study a dynamically screened Coulomb interaction with effective attraction generated on the scale of the collective plasma modes. We model the electronic states in bismuth to include three Dirac pockets with high velocity and one hole pocket with a significantly smaller velocity. We find a weak-coupling instability, which is greatly enhanced by the presence of the hole pocket. Therefore we argue that bismuth is the first material to exhibit superconductivity driven by retardation effects of Coulomb repulsion alone. By using realistic parameters for bismuth we find that the acoustic plasma mode does not play the central role in pairing. We also discuss a matrix element effect, resulting from the Dirac nature of the conduction band, which may affect Tc in the s -wave channel without breaking time-reversal symmetry.
Atomic-batched tensor decomposed two-electron repulsion integrals
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.
Highly effective photonic cue for repulsive axonal guidance.
Directory of Open Access Journals (Sweden)
Bryan J Black
Full Text Available In vivo nerve repair requires not only the ability to regenerate damaged axons, but most importantly, the ability to guide developing or regenerating axons along paths that will result in functional connections. Furthermore, basic studies in neuroscience and neuro-electronic interface design require the ability to construct in vitro neural circuitry. Both these applications require the development of a noninvasive, highly effective tool for axonal growth-cone guidance. To date, a myriad of technologies have been introduced based on chemical, electrical, mechanical, and hybrid approaches (such as electro-chemical, optofluidic flow and photo-chemical methods. These methods are either lacking in desired spatial and temporal selectivity or require the introduction of invasive external factors. Within the last fifteen years however, several attractive guidance cues have been developed using purely light based cues to achieve axonal guidance. Here, we report a novel, purely optical repulsive guidance technique that uses low power, near infrared light, and demonstrates the guidance of primary goldfish retinal ganglion cell axons through turns of up to 120 degrees and over distances of ∼90 µm.
Design of a smart haptic system for repulsive force control under irregular manipulation environment
International Nuclear Information System (INIS)
Lee, Sang-Rock; Choi, Seung-Hyun; Choi, Seung-Bok; Cho, Myeong-Woo
2014-01-01
This paper describes how to make an operator feel the desired repulsive force in a haptic system. When an operator manipulates a haptic system, the repulsive force of the operator varies significantly, depending on many factors such as position, velocity and force. In order to reflect the desired repulsive force to the operator, it is commonly known that a haptic system must compensate for irregularly changing forces. The irregularity of the forces, however, has discouraged many researchers from establishing a clear principle on how to make the operator feel the desired repulsive force. To resolve this problem, we introduce a smart haptic framework that can reflect the desired repulsive force to the operator, regardless of the operator’s movement. A dummy governing equation technique is introduced and used to calculate the proper actuating force in real time. The actuating force is generated by a PID controller. To verify the proposed method, a mathematical proof is offered to show that the repulsive force converges to the desired repulsive force. Additionally, to demonstrate the performance of the proposed method, simulational and experimental tests are implemented. (paper)
International Nuclear Information System (INIS)
Liu, Haoyang Haven; Lanphere, Jacob; Walker, Sharon; Cohen, Yoram
2015-01-01
The effect of hydration repulsion on the agglomeration of nanoparticles in aqueous suspensions was investigated via the description of agglomeration by the Smoluchowski coagulation equation using constant number Monte–Carlo simulation making use of the classical DLVO theory extended to include the hydration repulsion energy. Evaluation of experimental DLS measurements for TiO 2 , CeO 2 , SiO 2 , and α-Fe 2 O 3 (hematite) at high IS (up to 900 mM) or low |ζ-potential| (≥1.35 mV) demonstrated that hydration repulsion energy can be above electrostatic repulsion energy such that the increased overall repulsion energy can significantly lower the agglomerate diameter relative to the classical DLVO prediction. While the classical DLVO theory, which is reasonably applicable for agglomeration of NPs of high |ζ-potential| (∼>35 mV) in suspensions of low IS (∼<1 mM), it can overpredict agglomerate sizes by up to a factor of 5 at high IS or low |ζ-potential|. Given the potential important role of hydration repulsion over a range of relevant conditions, there is merit in quantifying this repulsion energy over a wide range of conditions as part of overall characterization of NP suspensions. Such information would be of relevance to improved understanding of NP agglomeration in aqueous suspensions and its correlation with NP physicochemical and solution properties. (paper)
Bozkaya, Uǧur; Sherrill, C. David
2013-08-01
Orbital-optimized coupled-electron pair theory [or simply "optimized CEPA(0)," OCEPA(0), for short] and its analytic energy gradients are presented. For variational optimization of the molecular orbitals for the OCEPA(0) method, a Lagrangian-based approach is used along with an orbital direct inversion of the iterative subspace algorithm. The cost of the method is comparable to that of CCSD [O(N6) scaling] for energy computations. However, for analytic gradient computations the OCEPA(0) method is only half as expensive as CCSD since there is no need to solve the λ2-amplitude equation for OCEPA(0). The performance of the OCEPA(0) method is compared with that of the canonical MP2, CEPA(0), CCSD, and CCSD(T) methods, for equilibrium geometries, harmonic vibrational frequencies, and hydrogen transfer reactions between radicals. For bond lengths of both closed and open-shell molecules, the OCEPA(0) method improves upon CEPA(0) and CCSD by 25%-43% and 38%-53%, respectively, with Dunning's cc-pCVQZ basis set. Especially for the open-shell test set, the performance of OCEPA(0) is comparable with that of CCSD(T) (ΔR is 0.0003 Å on average). For harmonic vibrational frequencies of closed-shell molecules, the OCEPA(0) method again outperforms CEPA(0) and CCSD by 33%-79% and 53%-79%, respectively. For harmonic vibrational frequencies of open-shell molecules, the mean absolute error (MAE) of the OCEPA(0) method (39 cm-1) is fortuitously even better than that of CCSD(T) (50 cm-1), while the MAEs of CEPA(0) (184 cm-1) and CCSD (84 cm-1) are considerably higher. For complete basis set estimates of hydrogen transfer reaction energies, the OCEPA(0) method again exhibits a substantially better performance than CEPA(0), providing a mean absolute error of 0.7 kcal mol-1, which is more than 6 times lower than that of CEPA(0) (4.6 kcal mol-1), and comparing to MP2 (7.7 kcal mol-1) there is a more than 10-fold reduction in errors. Whereas the MAE for the CCSD method is only 0.1 kcal
Glass transition of repulsive charged rods (fd-viruses).
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.
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
scattering function are calculated. The results are shown to reflect a hidden scale invariance; despite its exponential repulsion the Buckingham potential is well approximated by an inverse power-law plus a linear term in the region of the first peak of the radial distribution function. As a consequence...... the dynamics of the viscous Buckingham liquid is mimicked by a corresponding model with purely repulsive inverse-power-law interactions. The results presented here closely resemble earlier results for Lennard-Jones type liquids, demonstrating that the existence of strong correlations and isomorphs does...... not depend critically on the mathematical form of the repulsion being an inverse power law....
Crossover from phonon-mediated to repulsion-induced superconducting pairing with large momentum
International Nuclear Information System (INIS)
Belyavsky, V.I.; Kopaev, Yu.V.; Nguyen, N.T.; Togushova, Yu.N.
2005-01-01
There are asymmetric and symmetric solutions of the self-consistency equation which takes into account both phonon-mediated and Coulomb pairing interactions. The first of them leads to the order parameter with a nodal line and, in the case of pairing with large momentum, exists at any repulsive and attractive strengths. The second one arises if the attraction exceeds a level depending on the repulsion strength and dominates the pairing in the strong attraction limit. The competition of attraction and repulsion results in unusual isotope-effect exponent observed in the cuprates
On the hydrodynamics of a solvent-saturated lipid bilayer. 1. Model of repulsion
International Nuclear Information System (INIS)
Bish, P.M.; Wendel, H.
1983-01-01
A semiphenomenological theory of steric repulsion in black lipid films is developed. The model employs the statistical mechanical formulation of the van der Waals theory of simple liquid-vapour interfaces; it is based on the picture that upon diminishing the film thickness the adjacent interfacial layers start overlapping in the film center raising the degree of orientation of the hydrocarbon segments present there. This fact causes a mutual repulsion of the two film surfaces. The general order parameter profile is found to depend on two parameters which are fixed by means of the results of an experiment which recorded the repulsive force as a function of film thickness. (Author) [pt
International Nuclear Information System (INIS)
Altsybeev, Igor
2016-01-01
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
Müller, Thomas; Trommer, Isabel; Muhlack, Siegfried; Mueller, Bernhard K
2016-04-01
Exposure to free radicals influences synthesis, degradation and function of proteins, such as repulsive guidance molecule A. Decay of this protein is essential for neuronal maintenance and recovery. Levodopa elevates oxidative stress. Therefore levodopa may impact repulsive guidance molecule A metabolism. Objectives were to investigate plasma concentrations of repulsive guidance molecule A, levodopa, cysteine and cysteinyl-glycine before and 1 h after levodopa application in patients with Parkinson's disease. Cysteine and cysteinyl-glycine as biomarkers for oxidative stress exposure decreased, repulsive guidance molecule A and levodopa rose. Repulsive guidance molecule A remained unchanged in levodopa naïve patients, but particularly went up in patients on a prior chronic levodopa regimen. Decay of cysteine specifically cysteinyl-glycine results from an elevated glutathione generation with rising cysteine consumption respectively from the alternative glutathione transformation to its oxidized form glutathione disulfide after free radical scavenging. Repulsive guidance molecule A rise may inhibit physiologic mechanisms for neuronal survival.
Slow relaxation mode in concentrated oil-in-water microemulsions consisting of repulsive droplets
Hattori, Y.; Ushiki, H.; Courbin, L.; Panizza, P.
2007-02-01
The present contribution reports on the observation of two diffusive relaxation modes in a concentrated microemulsion made of repulsive droplets. These two modes can be interpreted in the frame of Weissman’s and Pusey’s theoretical pioneering works. The fast mode is associated to the collective diffusion of droplets whereas the slow one corresponds to the relaxation of droplet concentration fluctuations associated with composition and/or size. We show that (i) repulsive interactions considerably slow down the latter and (ii) a generalized Stokes Einstein relationship between its coefficient of diffusion and the Newtonian viscosity of the solutions, similar to the Walden’s rule for electrolytes, holds for concentrated microemulsion systems made of repulsive droplets.
Mapping between Hamiltonians with attractive and repulsive potentials on a lattice
International Nuclear Information System (INIS)
Joglekar, Yogesh N.
2010-01-01
Through a simple and exact analytical derivation, we show that for a particle on a lattice there is a one-to-one correspondence between the spectrum in the presence of an attractive potential V and its repulsive counterpart -V. For a Hermitian potential, this result implies that the number of localized states is the same in both attractive and repulsive cases although these states occur above (below) the band continuum for the repulsive (attractive) case. For a PT-symmetric potential that is odd under parity, our result implies that, in the PT-unbroken phase, the energy eigenvalues are symmetric around zero and that the corresponding eigenfunctions are closely related to each other.
Small traveling clusters in attractive and repulsive Hamiltonian mean-field models.
Barré, Julien; Yamaguchi, Yoshiyuki Y
2009-03-01
Long-lasting small traveling clusters are studied in the Hamiltonian mean-field model by comparing between attractive and repulsive interactions. Nonlinear Landau damping theory predicts that a Gaussian momentum distribution on a spatially homogeneous background permits the existence of traveling clusters in the repulsive case, as in plasma systems, but not in the attractive case. Nevertheless, extending the analysis to a two-parameter family of momentum distributions of Fermi-Dirac type, we theoretically predict the existence of traveling clusters in the attractive case; these findings are confirmed by direct N -body numerical simulations. The parameter region with the traveling clusters is much reduced in the attractive case with respect to the repulsive case.
International Nuclear Information System (INIS)
Wang Peng-Fei; Xu Zhong-Bin; Ruan Xiao-Dong; Fu Xin
2015-01-01
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. (paper)
Scaling in soft spheres: fragility invariance on the repulsive potential softness
International Nuclear Information System (INIS)
Michele, Cristiano De; Sciortino, Francesco; Coniglio, Antonio
2004-01-01
We address the question of the dependence of the fragility of glass forming supercooled liquids on the 'softness' of an interacting potential by performing numerical simulation of a binary mixture of soft spheres with different power n of the interparticle repulsive potential. We show that the temperature dependence of the diffusion coefficients for various n collapses onto a universal curve, supporting the unexpected view that fragility is not related to the hard core repulsion. We also find that the configurational entropy correlates with the slowing down of the dynamics for all studied n. (letter to the editor)
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
show that a well-defined quasiparticle exists for strongly repulsive interactions. We measure the energy and the lifetime of this ‘repulsive polaron’9, 12, 13, and probe its coherence properties by measuring the quasiparticle residue. The results are well described by a theoretical approach that takes...... into account the finite effective range of the interaction in our system. We find that when the effective range is of the order of the interparticle spacing, there is a substantial increase in the lifetime of the quasiparticles. The existence of such a long-lived, metastable many-body state offers intriguing...
Maximum repulsed magnetization of a bulk superconductor with low pulsed field
International Nuclear Information System (INIS)
Tsuchimoto, M.; Kamijo, H.; Fujimoto, H.
2005-01-01
Pulsed field magnetization of a bulk high-T c superconductor (HTS) is important technique especially for practical applications of a bulk superconducting magnet. Full magnetization is not obtained for low pulsed field and trapped field is decreased by reversed current in the HTS. The trapped field distribution by repulsed magnetization was previously reported in experiments with temperature control. In this study, repulsed magnetization technique with the low pulsed field is numerically analyzed under assumption of variable shielding current by the temperature control. The shielding current densities are discussed to obtain maximum trapped field by two times of low pulsed field magnetizations
Satellite structure of the xenon valence shell by electron momentum spectroscopy
International Nuclear Information System (INIS)
Braidwood, S.; Brunger, M.; Weigold, E.
1992-05-01
Momentum distributions and spectroscopic factors are obtained in a high resolution electron momentum spectroscopy (EMS) study of xenon at 1000 eV. The shapes and relative magnitudes of the momentum profiles are in excellent agreement with distorted-wave impulse approximations using the target Dirac-Fock approximation. The DWDF approximation accurately describes the relative magnitudes of the 5p and 5s manifold cross sections as well as the shape of the 5s cross section. The use of nonrelativistic Hartree-Fock wavefunctions gives significantly poorer fits to the data. Spectroscopic factors for transitions belonging to the 2 S e 1/2 ,P 0 1/2,3/2 , and 2 D 3 3/2,5/2 manifolds are assigned up to a separation energy of 45 eV. The spectroscopic strength for the lowest 5s transition is 0.345 ± 0.010 whereas that for the ground state 5p transition is 0.96 ± 0.02. The 5s strength in the continuum above 33.1 eV is 0.115 ± 0.025 and that for the 5p manifold is only 0.03± 0.01. The first momentum profiles belong to excited 2 P o and 2 D e manifolds are obtained. The latter, which must be entirely due to d-wave correlations in the xenon ground state, are in good agreement with DF 5d momentum profiles. Comparison is made with several many-body calculations and agreement with the latest relativistic calculation is very good. 26 refs., 3 tabs., 5 figs
A Near-Threshold Shape Resonance in the Valence-Shell Photoabsorption of Linear Alkynes
Energy Technology Data Exchange (ETDEWEB)
Jacovella, U.; Holland, D. M. P.; Boyé-Péronne, S.; Gans, Bérenger; de Oliveira, N.; Ito, K.; Joyeux, D.; Archer, L. E.; Lucchese, R. R.; Xu, Hong; Pratt, S. T.
2015-12-17
The room-temperature photoabsorption spectra of a number of linear alkynes with internal triple bonds (e.g., 2-butyne, 2-pentyne, and 2- and 3-hexyne) show similar resonances just above the lowest ionization threshold of the neutral molecules. These features result in a substantial enhancement of the photoabsorption cross sections relative to the cross sections of alkynes with terminal triple bonds (e.g., propyne, 1-butyne, 1-pentyne,...). Based on earlier work on 2-butyne [Xu et al., J. Chem. Phys. 2012, 136, 154303], these features are assigned to excitation from the neutral highest occupied molecular orbital (HOMO) to a shape resonance with g (l = 4) character and approximate pi symmetry. This generic behavior results from the similarity of the HOMOs in all internal alkynes, as well as the similarity of the corresponding g pi virtual orbital in the continuum. Theoretical calculations of the absorption spectrum above the ionization threshold for the 2- and 3-alkynes show the presence of a shape resonance when the coupling between the two degenerate or nearly degenerate pi channels is included, with a dominant contribution from l = 4. These calculations thus confirm the qualitative arguments for the importance of the l = 4 continuum near threshold for internal alkynes, which should also apply to other linear internal alkynes and alkynyl radicals. The 1-alkynes do not have such high partial waves present in the shape resonance. The lower l partial waves in these systems are consistent with the broader features observed in the corresponding spectra.
Energy-momentum structure of the krypton valence shell by electron-momentum spectroscopy
International Nuclear Information System (INIS)
Nicholson, R.; Braidwood, S.W.; McCathy, I.E.; Weigold, E.; Brunger, M.J.
1996-03-01
Momentum distributions and spectroscopic factors are obtained in a high resolution electron-momentum spectroscopy study of krypton at 1000 eV. The shapes and relative magnitudes of the momentum profiles are in good agreement with the results of calculations made within the distorted-wave impulse approximation (DWIA) framework. The DWIA describes the relative magnitudes of the 4p and 4s manifolds as well as giving a good representation of the shapes of the respective 4p and 4s cross sections. Results for the momentum profiles belonging to excited 2 P o and 2 S e manifolds are also presented. Spectroscopic factors for transitions belonging to the 2 p o and 2 S e manifolds are assigned up to a binding energy of 42 eV. The spectroscopic factor for the lowest 4s transition is 0.51 ± 0.01, whereas that for the ground-state 4p transition is 0.98± 0.01. Comparisons of the present binding energies and spectroscopic factors are made against the results of several many-body calculations and photoelectron spectroscopy (PES) results. In addition, a new procedure is outlined, utilising the experimental 4p and 4s manifold cross sections, that provides information on possible initial state configuration interaction effects in krypton. 50 refs., 2 tabs., 10 figs
International Nuclear Information System (INIS)
Frost, L.; Grisogono, A.M.; Weigold, E.
1987-08-01
The binding energy spectrum of Br 2 has been recorded in both the outer and inner valence regions using electron momentum spectroscopy. The measurements are compared with the results of several Green's function calculations using different approximations and based on both polarized and unpolarized wave functions. The inner valence region, observed for the first time, is found to exhibit complex structure that is shown to be due to many-body effects, thus indicating a breakdown of the simple MO picture for ionization in this region. Momentum distributions for the three outer valence orbitals are also measured and compared with spherically averaged calculations using the target Hartree-Fock and plane wave impulse approximations. The effect of polarization functions in the basis set is investigated. Orbital density maps in both momentum and position space have been calculated and compared with the experimental measurements
Quantum electrodynamic corrections for the valence shell in heavy many-electron atoms
International Nuclear Information System (INIS)
Thierfelder, C.; Schwerdtfeger, P.
2010-01-01
We present quantum electrodynamic (QED) calculations within the picture of bound-state QED for the frequency-dependent Breit interaction between electrons, the vacuum polarization, and the electron self-energy correction starting from the Dirac-Coulomb Hamiltonian for the ionization potentials of the group 1, 2, 11, 12, 13, and 18 elements of the periodic table, and down to the superheavy elements up to nuclear charge Z=120. The results for the s-block elements are in very good agreement with earlier studies by Labzowsky et al. [Phys. Rev. A 59, 2707 (1999)]. We discuss the influence of the variational versus perturbative treatment of the Breit interaction for valence-space ionization potentials. We argue that the lowest-order QED contributions become as important as the Breit interaction for ionization potentials out of the valence s shell.
Mixed-mode reversed phase/positively charged repulsion chromatography for intact protein separation.
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.
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 $N...
Discontinuous nature of the repulsive-to-attractive colloidal glass transition.
van de Laar, T; Higler, R; Schroën, K; Sprakel, J
2016-03-04
In purely repulsive colloidal systems a glass transition can be reached by increasing the particle volume fraction beyond a certain threshold. The resulting glassy state is governed by configurational cages which confine particles and restrict their motion. A colloidal glass may also be formed by inducing attractive interactions between the particles. When attraction is turned on in a repulsive colloidal glass a re-entrant solidification ensues. Initially, the repulsive glass melts as free volume in the system increases. As the attraction strength is increased further, this weakened configurational glass gives way to an attractive glass in which motion is hindered by the formation of physical bonds between neighboring particles. In this paper, we study the transition from repulsive-to-attractive glasses using three-dimensional imaging at the single-particle level. We show how the onset of cage weakening and bond formation is signalled by subtle changes in local structure. We then demonstrate the discontinuous nature of the solid-solid transition, which is marked by a critical onset at a threshold bonding energy. Finally, we highlight how the interplay between bonding and caging leads to complex and heterogeneous dynamics at the microscale.
Spontaneous symmetry breaking due to the trade-off between attractive and repulsive couplings.
Sathiyadevi, K; Karthiga, S; Chandrasekar, V K; Senthilkumar, D V; Lakshmanan, M
2017-04-01
Spontaneous symmetry breaking is an important phenomenon observed in various fields including physics and biology. In this connection, we here show that the trade-off between attractive and repulsive couplings can induce spontaneous symmetry breaking in a homogeneous system of coupled oscillators. With a simple model of a system of two coupled Stuart-Landau oscillators, we demonstrate how the tendency of attractive coupling in inducing in-phase synchronized (IPS) oscillations and the tendency of repulsive coupling in inducing out-of-phase synchronized oscillations compete with each other and give rise to symmetry breaking oscillatory states and interesting multistabilities. Further, we provide explicit expressions for synchronized and antisynchronized oscillatory states as well as the so called oscillation death (OD) state and study their stability. If the Hopf bifurcation parameter (λ) is greater than the natural frequency (ω) of the system, the attractive coupling favors the emergence of an antisymmetric OD state via a Hopf bifurcation whereas the repulsive coupling favors the emergence of a similar state through a saddle-node bifurcation. We show that an increase in the repulsive coupling not only destabilizes the IPS state but also facilitates the reentrance of the IPS state.
Dissecting Repulsive Guidance Molecule/Neogenin function and signaling during neural development
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
Regardless-of-Speed Superconducting LSM Controlled-Repulsive MAGLEV Vehicle
Yoshida, Kinjiro; Egashira, Tatsuya; Hirai, Ryuichi
1996-01-01
This paper proposes a new repulsive Maglev vehicle which a superconducting linear synchronous motor (LSM) can levitate and propel simultaneously, independently of the vehicle speeds. The combined levitation and propulsion control is carried out by controlling mechanical-load angle and armature-current. Dynamic simulations show successful operations with good ride-quality by using a compact control method proposed here.
Equation satisfied by electron-electron mutual Coulomb repulsion energy density functional
Joubert, Daniel P.
2011-01-01
The electron-electron mutual Coulomb repulsion energy density functional satisfies an equation that links functionals and functional derivatives at N-electron and (N-1)-electron densities for densities determined from the same adiabatic scaled external potential for the N-electron system.
Interaction potential and repulsive force between atoms whose internuclear separations are small
International Nuclear Information System (INIS)
Barbaro, Jacques
1971-01-01
The Thomas-Fermi equation is solved for the homonuclear diatomic molecule. The electronic density and electrostatic potential at each point are used to calculate energies and interaction potentials for very small internuclear separation distances. The repulsive force between atoms is derived by means of the virial theorem. (author) [fr
Evidence of central repulsion potential from pionic decay of s-shell Λ-hypernuclei
International Nuclear Information System (INIS)
Kumagai-Fuse, I.; Okabe, S.; Akaishi, Y.
1994-10-01
Pionic decays of A=4 and 5 hypernuclei are discussed to obtain information about a nucleus-Λ potential. Results for the available decay widths support as a whole that the nucleus-Λ potential has central repulsion not only in A=5 but also in A=4 hypernuclei. (author)
The decay of a false vacuum and the density of states in a random, repulsive potential
International Nuclear Information System (INIS)
Neuberger, H.
1982-01-01
The replica method is applied to a disordered system built out of randomly distributed, purely repulsive scattering centers. The emerging field theoretical model has a classical solution, a bounce, which gives both the leading form of the level density and the typical ground-state wave function. (orig.)
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
Bacillus halmapalus α-amylase (BHA) as a model protein. Repulsive forces between partly unfolded monomers were shown to strongly affect aggregation. Adding salt, increasing valence of counter ions or decreasing pH in the direction of pI resulted in a shift in the rate-limiting step from association...
Bosons system with finite repulsive interaction: self-consistent field method
International Nuclear Information System (INIS)
Renatino, M.M.B.
1983-01-01
Some static properties of a boson system (T = zero degree Kelvin), under the action of a repulsive potential are studied. For the repulsive potential, a model was adopted consisting of a region where it is constant (r c ), and a decay as 1/r (r > r c ). The self-consistent field approximation used takes into account short range correlations through a local field corrections, which leads to an effective field. The static structure factor S(q-vector) and the effective potential ψ(q-vector) are obtained through a self-consistent calculation. The pair-correlation function g(r-vector) and the energy of the collective excitations E(q-vector) are also obtained, from the structure factor. The density of the system and the parameters of the repulsive potential, that is, its height and the size of the constant region were used as variables for the problem. The results obtained for S(q-vector), g(r-vector) and E(q-vector) for a fixed ratio r o /r c and a variable λ, indicates the raising of a system structure, which is more noticeable when the potential became more repulsive. (author)
Emergence of amplitude death scenario in a network of oscillators under repulsive delay interaction
International Nuclear Information System (INIS)
Bera, Bidesh K.; Hens, Chittaranjan; Ghosh, Dibakar
2016-01-01
Highlights: • Amplitude death is observed using repulsive mean coupling. • Analytical conditions for amplitude death are derived. • Effect of asymmetry time delay coupling for death is discussed. - Abstract: We report the existence of amplitude death in a network of identical oscillators under repulsive mean coupling. Amplitude death appears in a globally coupled network of identical oscillators with instantaneous repulsive mean coupling only when the number of oscillators is more than two. We further investigate that, amplitude death may emerge even in two coupled oscillators as well as network of oscillators if we introduce delay time in the repulsive mean coupling. We have analytically derived the region of amplitude death island and find out how strength of delay controls the death regime in two coupled or a large network of coupled oscillators. We have verified our results on network of delayed Mackey–Glass systems where parameters are set in hyperchaotic regime. We have also tested our coupling approach in two paradigmatic limit cycle oscillators: Stuart–Landau and Van der Pol oscillators.
Emergence of amplitude death scenario in a network of oscillators under repulsive delay interaction
Energy Technology Data Exchange (ETDEWEB)
Bera, Bidesh K., E-mail: bideshbera18@gmail.com [Physics and Applied Mathematics Unit, Indian Statistical Institute, Kolkata 700108 (India); Hens, Chittaranjan, E-mail: chittaranjanhens@gmail.com [Department of Mathematics, Bar-Ilan University, Ramat Gan 52900 (Israel); Ghosh, Dibakar, E-mail: dibakar@isical.ac.in [Physics and Applied Mathematics Unit, Indian Statistical Institute, Kolkata 700108 (India)
2016-07-15
Highlights: • Amplitude death is observed using repulsive mean coupling. • Analytical conditions for amplitude death are derived. • Effect of asymmetry time delay coupling for death is discussed. - Abstract: We report the existence of amplitude death in a network of identical oscillators under repulsive mean coupling. Amplitude death appears in a globally coupled network of identical oscillators with instantaneous repulsive mean coupling only when the number of oscillators is more than two. We further investigate that, amplitude death may emerge even in two coupled oscillators as well as network of oscillators if we introduce delay time in the repulsive mean coupling. We have analytically derived the region of amplitude death island and find out how strength of delay controls the death regime in two coupled or a large network of coupled oscillators. We have verified our results on network of delayed Mackey–Glass systems where parameters are set in hyperchaotic regime. We have also tested our coupling approach in two paradigmatic limit cycle oscillators: Stuart–Landau and Van der Pol oscillators.
Trapping a Knot into Tight Conformations by Intra-Chain Repulsions
Directory of Open Access Journals (Sweden)
Liang Dai
2017-02-01
Full Text Available Knots can occur in biopolymers such as DNA and peptides. In our previous study, we systematically investigated the effects of intra-chain interactions on knots and found that long-range repulsions can surprisingly tighten knots. Here, we use this knowledge to trap a knot into tight conformations in Langevin dynamics simulations. By trapping, we mean that the free energy landscape with respect to the knot size exhibits a potential well around a small knot size in the presence of long-range repulsions, and this potential can well lead to long-lived tight knots when its depth is comparable to or larger than thermal energy. We tune the strength of intra-chain repulsion such that a knot is weakly trapped. Driven by thermal fluctuations, the knot can escape from the trap and is then re-trapped. We find that the knot switches between tight and loose conformations—referred to as “knot breathing”. We use a Yukawa potential to model screened electrostatic interactions to explore the relevance of knot trapping and breathing in charged biopolymers. We determine the minimal screened length and the minimal strength of repulsion for knot trapping. We find that Coulomb-induced knot trapping is possible to occur in single-stranded DNA and peptides for normal ionic strengths.
Absence of level-repulsion in a two-state Hamiltonian
International Nuclear Information System (INIS)
Ahmed, Zafar
2007-01-01
But for the inclusion of scattering states, we point out that the two-state method (the so called perturbation method of nearly degenerate levels) for a perturbed two-state Hamiltonian is exact , yet the prediction of the level-repulsion by this method could be contradicted by the exact quantal eigenvalues. (author)
Energy Technology Data Exchange (ETDEWEB)
Lang, Simon Martin
2008-06-30
The HADES-spectrometer at GSI is used to measure the production of the light vector mesons {rho}, {omega} and {phi} at SIS energies. Therefore, the medium sized collision system Ar+KCl was measured at 1.76 AGeV kinetic energy of beam particles. In this system the density of particle tracks is much larger as compared to the formerly used collision system C+C, making it necessary to upgrade the data analysis. The previous method of hard-cuts - used for particle identification - was replaced by a newly developed multi-variate analysis based on an artificial neural network. This algorithm has the benefit, that it is more robust against fluctuations in one or more of the used detector observables. This increases the overall efficiency and purity of the analysis procedure. Furthermore, the reconstruction of particle tracks inside the HADES spectrometer is based on a few position information, only. During analysis of raw data, these information are combined to a artificially large manifold of tracks. This leads to the general problem that one has to select the maximum number of true physical tracks out of this set of tracks per event. A new method of track selection is used to filter the data not only to select single tracks, but also to identify electron pairs created during Dalitz-decay of {pi}{sup 0} mesons, which build the bulk of combinatorial background. The result of the analysis is an efficiency corrected invariant mass spectrum of electron pairs, normalized to the mean number of pions per event. The spectrum consists of more than 16,000 pairs with an invariant mass larger than 150 MeV. In total more than 150000 pairs were found. A first comparison with the spectra calculated by using the old analysis approach shows a 30% enhancement in yield of reconstructed electron pairs. A first comparison with a simple thermal model implemented by the Pluto event generator, opens the possibility to compare the measured pair yield of {omega} and {phi} mesons via m{sub T
Repulsive wall potentials for He-(Ne,Ar,Kr,Xe) as inferred from differential cross sections
International Nuclear Information System (INIS)
Nitz, D.E.; Larson, J.; Swanson, K.; Wildgoose, C.
1993-01-01
We have obtained representations of the He-(Ne,Ar,Kr,Xe) ground state repulsive walls using model potentials optimized to fit published absolute differential cross section data for 500 and 1500 eV collisions. The HeNe potential, like the He 2 potentials can be fit using the semi-empirical HFD-B form constrained to cross zero at the proper internuclear separation. For the heavier atoms, this approach is unsuccessful and superior fits are obtained using only the purely repulsive V(r) - A EXP [-αr - βr 2 ] term of the HFD-B potential. Comparison of fitted potentials with previous results will be presented
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
Stability of a fully magnetized ferromagnetic state in repulsively interacting ultracold Fermi gases
International Nuclear Information System (INIS)
Cui Xiaoling; Zhai Hui
2010-01-01
We construct a variational wave function to study whether a fully polarized Fermi sea of ultracold atoms is energetically stable against a single spin flip. Our variational wave function contains short-range correlations at least to the same level as Gutzwiller's projected wave function. For the Hubbard lattice model and the continuum model with pure repulsive interaction, we show that a fully polarized Fermi sea is generally unstable even for infinite repulsive strength. By contrast, for a resonance model, the ferromagnetic state is possible if the s-wave scattering length is positive and sufficiently large and the system is prepared to be orthogonal to the molecular bound state. However, we cannot rule out the possibility that more exotic correlations can destabilize the ferromagnetic state.
International Nuclear Information System (INIS)
Zegrodnik, M; Bünemann, J; Spałek, J
2014-01-01
We demonstrate the stability of the spin-triplet paired s-wave (with an admixture of extended s-wave) state for the limit of purely repulsive interactions in a degenerate two-band Hubbard model of correlated fermions. The repulsive interactions limit represents an essential extension of our previous analysis (2013 New J. Phys. 15 073050), regarded here as I. We also show that near the half-filling the considered type of superconductivity can coexist with antiferromagnetism. The calculations have been carried out with the use of the so-called statistically consistent Gutzwiller approximation (SGA) for the case of a square lattice. We suggest that the electron correlations in conjunction with the Hund's rule exchange play the crucial role in stabilizing the real-space spin-triplet superconducting state. A sizable hybridization of the bands suppresses the homogeneous paired state. (paper)
Role of repulsive interactions in the interplay with missing strange resonances
Directory of Open Access Journals (Sweden)
Alba Paolo
2018-01-01
Full Text Available The standard implementation of the HRG model has been shown to be unable to describe all the available data on QCD matter. Here we show the balance of repulsive and attractive hadronic interactions on QCD thermodynamics through observables both calculated by lattice simulations and measured in experiment. Attractive interactions are mediated by resonance formation, which are here implemented through extra states predicted by the Quark Model, while repulsive interactions are modelled by means of Excluded Volume (EV effects. Informations on flavour dependent effective sizes are extracted. It is found that EV effects are present in lattice QCD thermodynamics, and are essential for a comprehensive description of higher order fluctuations of conserved charges.
The effects of attractive vs. repulsive instructional cuing on balance performance.
Kinnaird, Catherine; Lee, Jaehong; Carender, Wendy J; Kabeto, Mohammed; Martin, Bernard; Sienko, Kathleen H
2016-03-16
Torso-based vibrotactile feedback has been shown to improve postural performance during quiet and perturbed stance in healthy young and older adults and individuals with balance impairments. These systems typically include tactors distributed around the torso that are activated when body motion exceeds a predefined threshold. Users are instructed to "move away from the vibration". However, recent studies have shown that in the absence of instructions, vibrotactile stimulation induces small (~1°) non-volitional responses in the direction of its application location. It was hypothesized that an attractive cuing strategy (i.e., "move toward the vibration") could improve postural performance by leveraging this natural tendency. Eight healthy older adults participated in two non-consecutive days of computerized dynamic posturography testing while wearing a vibrotactile feedback system comprised of an inertial measurement unit and four tactors that were activated in pairs when body motion exceeded 1° anteriorly or posteriorly. A crossover design was used. On each day participants performed 24 repetitions of Sensory Organization Test condition 5 (SOT5), three repetitions each of SOT 1-6, three repetitions of the Motor Control Test, and five repetitions of the Adaptation Test. Performance metrics included A/P RMS, Time-in-zone and 95 % CI Ellipse. Performance improved with both cuing strategies but participants performed better when using repulsive cues. However, the rate of improvement was greater for attractive versus repulsive cuing. The results suggest that when the cutaneous signal is interpreted as an alarm, cognition overrides sensory information. Furthermore, although repulsive cues resulted in better performance, attractive cues may be as good, if not better, than repulsive cues following extended training.
Quantum Statistics: Is there an effective fermion repulsion or boson attraction?
Mullin, W. J.; Blaylock, G.
2003-01-01
Physicists often claim that there is an effective repulsion between fermions, implied by the Pauli principle, and a corresponding effective attraction between bosons. We examine the origins of such exchange force ideas, the validity for them, and the areas where they are highly misleading. We propose that future explanations of quantum statistics should avoid the idea of a effective force completely and replace it with more appropriate physical insights, some of which are suggested here.
International Nuclear Information System (INIS)
Zhang Yumei; Chen Hong.
1995-09-01
The effects of the repulsion between the electrons on the two-channel Kondo problem are studied by use of the bosonization technique. Following Emery and Kivelson, we define a special case in the spin density wave sector, in which the impurity spin is actually detached from the dynamics of the electrons. The model is thus mapped to a local Sine-Gordon system. For weak repulsion, the basic features of the overscreening picture are maintained. However, at sufficient strong repulsion the system is driven into the weak coupling regime, hence an overscreening-underscreening transition emerges. (author). 22 refs
Stabilization of thin liquid films by repulsive van der waals force
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.
Phaco-efficiency test and re-aspiration analysis of repulsed particle in phacoemulsification.
Kim, Jae-hyung; Ko, Dong-Ah; Kim, Jae Yong; Kim, Myoung Joon; Tchah, Hungwon
2013-04-01
To measure the efficiency of phacoemulsification, we have developed a new experimental model for testing phaco-efficiency and analyzed re-aspiration of repulsed particles. Using a Kitaro wetlab system, a piece of blood agar (BA) was placed in an artificial chamber and the phacoemulsifier was placed horizontally. The settings of the phacoemulsifier (Infiniti, Alcon Laboratories) were 26 cc/min for aspiration, 350 cc/min for vacuum, and 95 cm of bottle height. The time to remove BAs was measured using Ozil 100 %, Ozil 40 %, and longitudinal 40 % of phaco power. The angle between the re-aspirated BA particles and the axis of the phacoemulsifier (re-aspiration zone, degree) was analyzed. The average time (seconds) to remove BAs was lower in the Ozil 100 % and the Ozil 40 % mode than in the longitudinal mode (0.37 ± 0.39, 0.85 ± 0.57, and 2.22 ± 1.40 respectively, P value < 0.01). Repulsion exceeding 1 mm occurred more frequently in the longitudinal mode than in the Ozil 100 % mode (100 % vs 40 %, P value = 0.01, Fisher's exact test). The average of re-aspiration zone was 25.9 ± 14.5 in the longitudinal 40 % and 54.0 ± 23.0 in the Ozil 40 % (P value = 0.016). The Ozil mode was more efficient than the longitudinal mode. In addition, the Ozil mode provided less repulsion and wider aspiration zone.
Distinct collective states due to trade-off between attractive and repulsive couplings
Sathiyadevi, K.; Chandrasekar, V. K.; Senthilkumar, D. V.; Lakshmanan, M.
2018-03-01
We investigate the effect of repulsive coupling together with an attractive coupling in a network of nonlocally coupled oscillators. To understand the complex interaction between these two couplings we introduce a control parameter in the repulsive coupling which plays a crucial role in inducing distinct complex collective patterns. In particular, we show the emergence of various cluster chimera death states through a dynamically distinct transition route, namely the oscillatory cluster state and coherent oscillation death state as a function of the repulsive coupling in the presence of the attractive coupling. In the oscillatory cluster state, the oscillators in the network are grouped into two distinct dynamical states of homogeneous and inhomogeneous oscillatory states. Further, the network of coupled oscillators follow the same transition route in the entire coupling range. Depending upon distinct coupling ranges, the system displays different number of clusters in the death state and oscillatory state. We also observe that the number of coherent domains in the oscillatory cluster state exponentially decreases with increase in coupling range and obeys a power-law decay. Additionally, we show analytical stability for observed solitary state, synchronized state, and incoherent oscillation death state.
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.
Study on a kind of ϕ-Laplacian Liénard equation with attractive and repulsive singularities.
Xin, Yun; Cheng, Zhibo
2017-01-01
In this paper, by application of the Manasevich-Mawhin continuation theorem, we investigate the existence of a positive periodic solution for a kind of ϕ -Laplacian singular Liénard equation with attractive and repulsive singularities.
Ihlenborg, Marvin; Schuster, Ann-Kathrin; Grotemeyer, Juergen; Gunzer, Frank
2018-01-01
Using lasers in ion mobility spectrometry offers a lot of advantages compared to standard ionization sources. Especially, the ion yield can be drastically increased. It can, however, reach levels where the Coulomb repulsion leads to unwanted side effects. Here, we investigate how the Coulomb repulsion can be detected apart from the typical signal broadening by measuring effects created already in the reaction region and comparing them with corresponding finite element method simulations.
Luongo, Orlando; Quevedo, Hernando
2018-01-01
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 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 doing, we are able to unify both dark energy and inflation in a single scheme, showing that the universe changes its dynamics when {\\ddot{H}\\over H}=-2 \\dot{H}, at the repulsion onset time where this condition is satisfied. Further, we argue that the spatial scalar curvature can be taken as vanishing because it does not affect at all the emergence of repulsive gravity. We check the goodness of our approach through two cosmological fits involving the most recent union 2.1 supernova compilation.
Derrickson, J. H.; Wu, J.; Christl, M. J.; Fountain, W. F.; Parnell, T. A.
1999-01-01
The "all-particle" cosmic ray energy spectrum appears to be exhibiting a significant change in the spectral index just above approximately 3000 TeV. This could indicate (1) a change in the propagation of the cosmic rays in the galactic medium, and/or (2) the upper limit of the supernova shock wave acceleration mechanism, and/or (3) a new source of high-energy cosmic rays. Air shower and JACEE data indicate the spectral change is associated with a composition change to a heavier element mixture whereas DICE does not indicate this. A detector concept will be presented that utilizes the energy dependence of the production of direct Coulomb electron-positron pairs by energetic heavy ions. Monte Carlo simulations of a direct electron pair detector consisting of Pb target foils interleaved with planes of 1-mm square scintillating optical fibers will be discussed. The goal is to design a large area, non-saturating instrument to measure the energy spectrum of the individual cosmic ray elements in the "VH-group" for energies greater than 10 TeV/nucleon.
Sankararaman, Sumithra; Menon, Gautam I; Sunil Kumar, P B
2002-09-01
We study the linearized hydrodynamics of a two-component fluid membrane near a repulsive wall, using a model that incorporates curvature-concentration coupling as well as hydrodynamic interactions. This model is a simplified version of a recently proposed one [J.-B. Manneville et al., Phys. Rev. E 64, 021908 (2001)] for nonequilibrium force centers embedded in fluid membranes, such as light-activated bacteriorhodopsin pumps incorporated in phospholipid egg phosphatidyl choline (EPC) bilayers. The pump-membrane system is modeled as an impermeable, two-component bilayer fluid membrane in the presence of an ambient solvent, in which one component, representing active pumps, is described in terms of force dipoles displaced with respect to the bilayer midpoint. We first discuss the case in which such pumps are rendered inactive, computing the mode structure in the bulk as well as the modification of hydrodynamic properties by the presence of a nearby wall. These results should apply, more generally, to equilibrium fluid membranes comprised of two components, in which the effects of curvature-concentration coupling are significant, above the threshold for phase separation. We then discuss the fluctuations and mode structure in the steady state of active two-component membranes near a repulsive wall. We find that proximity to the wall smoothens membrane height fluctuations in the stable regime, resulting in a logarithmic scaling of the roughness even for initially tensionless membranes. This explicitly nonequilibrium result is a consequence of the incorporation of curvature-concentration coupling in our hydrodynamic treatment. This result also indicates that earlier scaling arguments which obtained an increase in the roughness of active membranes near repulsive walls upon neglecting the role played by such couplings may need to be reevaluated.
Repulsion analysis of permanent magnets for the Hoop energy storage system
International Nuclear Information System (INIS)
O, B. H.; Cho, S. B.; Kim, D. I.
1996-01-01
The repulsion force of permanent magnets is studied in order to analyze the instability problem of the rotational motion of a hoop levitated by permanent magnets in the Hoop Energy Storage System (HESS). The hoop of permanent magnets is levitated to remove the mechanical complexities caused by the rotational axis. It is important to maintain stable rotational motion at any speed for the efficiency as well as the safety of the system. To set up the equations of motion, the force of levitation and the source of perturbation are represented in terms of real parameters of the permanent magnets. The instability conditions and various geometric effects of the permanent magnets are analyzed. (author)
Energy-level repulsion by spin-orbit coupling in two-dimensional Rydberg excitons
Stephanovich, V. A.; Sherman, E. Ya.; Zinner, N. T.; Marchukov, O. V.
2018-05-01
We study the effects of Rashba spin-orbit coupling on two-dimensional Rydberg exciton systems. Using analytical and numerical arguments we demonstrate that this coupling considerably modifies the wave functions and leads to a level repulsion that results in a deviation from the Poissonian statistics of the adjacent level distance distribution. This signifies the crossover to nonintegrability of the system and hints at the possibility of quantum chaos emerging. Such behavior strongly differs from the classical realization, where spin-orbit coupling produces highly entangled, chaotic electron trajectories in an exciton. We also calculate the oscillator strengths and show that randomization appears in the transitions between states with different total momenta.
Synchronisation Induced by Repulsive Interactions in a System of van der Pol Oscillators
Martins, T. V.; Toral, R.
2011-09-01
We consider a system of identical van der Pol oscillators, globally coupled through their velocities, and study how the presence of competitive interactions affects its synchronisation properties. We will address the question from two points of view. Firstly, we will investigate the role of competitive interactions on the synchronisation among identical oscillators. Then, we will show that the presence of a fraction of repulsive links results in the appearance of macroscopic oscillations at that signal's rhythm, in regions where the individual oscillator is unable to synchronise with a weak external signal.
Control of charged droplets using electrohydrodynamic repulsion for circular droplet patterning
International Nuclear Information System (INIS)
Kim, Bumjoo; Sung, Jungwoo; Lim, Geunbae; Nam, Hyoryung; Kim, Sung Jae; Joo, Sang W
2011-01-01
We report a novel method to form a circular pattern of monodisperse microdroplets using an electrohydrodynamic repulsion (EDR) mechanism. EDR is a phenomenon of electrostatical bounced microdroplets from an accumulated droplet on a bottom substrate. In addition to a regular EDR system, by placing a ring electrode between the capillary and ground substrate, two separate regions were created. A parameter study of two regions was carried out for droplet formation and falling velocity to control the radius of the generated droplets and the circular patterns independently. Based on energy conservation theory, our experimental results showed that the free-falling region exerted crucial influences on the sizes of the circular patterns
Observation of attractive and repulsive polarons in a Bose-Einstein condensate
DEFF Research Database (Denmark)
Jørgensen, Nils Byg
2016-01-01
(BEC) has not yet been realized. Here, we use radio frequency spectroscopy of ultracold bosonic 39K atoms to experimentally demonstrate the existence of a well-defined quasiparticle state of an impurity interacting with a BEC. We measure the energy of the impurity both for attractive and repulsive...... interactions, and find excellent agreement with theories that incorporate three-body correlations. The spectral response consists of a well-defined quasiparticle peak at weak coupling, while for increasing interaction strength, the spectrum is strongly broadened and becomes dominated by the many-body continuum...
Repulsive atomic gas in a harmonic trap on the border of itinerant ferromagnetism.
Conduit, G J; Simons, B D
2009-11-13
Alongside superfluidity, itinerant (Stoner) ferromagnetism remains one of the most well-characterized phases of correlated Fermi systems. A recent experiment has reported the first evidence for novel phase behavior on the repulsive side of the Feshbach resonance in a two-component ultracold Fermi gas. By adapting recent theoretical studies to the atomic trap geometry, we show that an adiabatic ferromagnetic transition would take place at a weaker interaction strength than is observed in experiment. This discrepancy motivates a simple nonequilibrium theory that takes account of the dynamics of magnetic defects and three-body losses. The formalism developed displays good quantitative agreement with experiment.
Social dynamics in emergency evacuations: Disentangling crowd's attraction and repulsion effects
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
Development of an innovative reflector drive mechanism using magnetic repulsion force for 4S reactor
International Nuclear Information System (INIS)
Tsuji, K.; Watanabe, M.; Inagaki, H.; Nishikawa, A.; Takahashi, H.; Wakamatsu, M.; Matsumiya, H.; Nishiguchi, Y.
2001-01-01
A small sized fast reactor 4S: (Super Safe Small and Simple) which has a core of 10 - 30 years life time is controlled by reflectors. The reflector is required to be risen at very low speed to make up for the reactivity swing during operation. This report shows the development of an innovative reflector drive mechanism using magnetic repulsion force that can move at a several micrometer per one step. This drive mechanism has a passive shut down capability, and can eliminate reflector drive line. (author)
Gross, Markus
2018-03-01
A fluctuating interfacial profile in one dimension is studied via Langevin simulations of the Edwards–Wilkinson equation with non-conserved noise and the Mullins–Herring equation with conserved noise. The profile is subject to either periodic or Dirichlet (no-flux) boundary conditions. We determine the noise-driven time-evolution of the profile between an initially flat configuration and the instant at which the profile reaches a given height M for the first time. The shape of the averaged profile agrees well with the prediction of weak-noise theory (WNT), which describes the most-likely trajectory to a fixed first-passage time. Furthermore, in agreement with WNT, on average the profile approaches the height M algebraically in time, with an exponent that is essentially independent of the boundary conditions. However, the actual value of the dynamic exponent turns out to be significantly smaller than predicted by WNT. This ‘renormalization’ of the exponent is explained in terms of the entropic repulsion exerted by the impenetrable boundary on the fluctuations of the profile around its most-likely path. The entropic repulsion mechanism is analyzed in detail for a single (fractional) Brownian walker, which describes the anomalous diffusion of a tagged monomer of the interface as it approaches the absorbing boundary. The present study sheds light on the accuracy and the limitations of the weak-noise approximation for the description of the full first-passage dynamics.
Bridge density functional approximation for non-uniform hard core repulsive Yukawa fluid
International Nuclear Information System (INIS)
Zhou Shiqi
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. (condensed matter: structure, thermal and mechanical properties)
Beth-Uhlenbeck approach for repulsive interactions between baryons in a hadron gas
Vovchenko, Volodymyr; Motornenko, Anton; Gorenstein, Mark I.; Stoecker, Horst
2018-03-01
The quantum mechanical Beth-Uhlenbeck (BU) approach for repulsive hard-core interactions between baryons is applied to the thermodynamics of a hadron gas. The second virial coefficient a2—the "excluded volume" parameter—calculated within the BU approach is found to be temperature dependent, and it differs dramatically from the classical excluded volume (EV) model result. At temperatures T =100 -200 MeV, the widely used classical EV model underestimates the EV parameter for nucleons at a given value of the nucleon hard-core radius by large factors of 3-4. Previous studies, which employed the hard-core radii of hadrons as an input into the classical EV model, have to be re-evaluated using the appropriately rescaled EV parameters. The BU approach is used to model the repulsive baryonic interactions in the hadron resonance gas (HRG) model. Lattice data for the second- and fourth-order net baryon susceptibilities are described fairly well when the temperature dependent BU baryonic excluded volume parameter corresponds to nucleon hard-core radii of rc=0.25 -0.3 fm. Role of the attractive baryonic interactions is also considered. It is argued that HRG model with a constant baryon-baryon EV parameter vN N≃1 fm3 provides a simple yet efficient description of baryon-baryon interaction in the crossover temperature region.
Synergy of cell-cell repulsion and vacuolation in a computational model of lumen formation.
Boas, Sonja E M; Merks, Roeland M H
2014-03-06
A key step in blood vessel development (angiogenesis) is lumen formation: the hollowing of vessels for blood perfusion. Two alternative lumen formation mechanisms are suggested to function in different types of blood vessels. The vacuolation mechanism is suggested for lumen formation in small vessels by coalescence of intracellular vacuoles, a view that was extended to extracellular lumen formation by exocytosis of vacuoles. The cell-cell repulsion mechanism is suggested to initiate extracellular lumen formation in large vessels by active repulsion of adjacent cells, and active cell shape changes extend the lumen. We used an agent-based computer model, based on the cellular Potts model, to compare and study both mechanisms separately and combined. An extensive sensitivity analysis shows that each of the mechanisms on its own can produce lumens in a narrow region of parameter space. However, combining both mechanisms makes lumen formation much more robust to the values of the parameters, suggesting that the mechanisms may work synergistically and operate in parallel, rather than in different vessel types.
Synergy of cell–cell repulsion and vacuolation in a computational model of lumen formation
Boas, Sonja E. M.; Merks, Roeland M. H.
2014-01-01
A key step in blood vessel development (angiogenesis) is lumen formation: the hollowing of vessels for blood perfusion. Two alternative lumen formation mechanisms are suggested to function in different types of blood vessels. The vacuolation mechanism is suggested for lumen formation in small vessels by coalescence of intracellular vacuoles, a view that was extended to extracellular lumen formation by exocytosis of vacuoles. The cell–cell repulsion mechanism is suggested to initiate extracellular lumen formation in large vessels by active repulsion of adjacent cells, and active cell shape changes extend the lumen. We used an agent-based computer model, based on the cellular Potts model, to compare and study both mechanisms separately and combined. An extensive sensitivity analysis shows that each of the mechanisms on its own can produce lumens in a narrow region of parameter space. However, combining both mechanisms makes lumen formation much more robust to the values of the parameters, suggesting that the mechanisms may work synergistically and operate in parallel, rather than in different vessel types. PMID:24430123
Lefschetz thimbles in fermionic effective models with repulsive vector-field
Mori, Yuto; Kashiwa, Kouji; Ohnishi, Akira
2018-06-01
We discuss two problems in complexified auxiliary fields in fermionic effective models, the auxiliary sign problem associated with the repulsive vector-field and the choice of the cut for the scalar field appearing from the logarithmic function. In the fermionic effective models with attractive scalar and repulsive vector-type interaction, the auxiliary scalar and vector fields appear in the path integral after the bosonization of fermion bilinears. When we make the path integral well-defined by the Wick rotation of the vector field, the oscillating Boltzmann weight appears in the partition function. This "auxiliary" sign problem can be solved by using the Lefschetz-thimble path-integral method, where the integration path is constructed in the complex plane. Another serious obstacle in the numerical construction of Lefschetz thimbles is caused by singular points and cuts induced by multivalued functions of the complexified scalar field in the momentum integration. We propose a new prescription which fixes gradient flow trajectories on the same Riemann sheet in the flow evolution by performing the momentum integration in the complex domain.
Crossing Over from Attractive to Repulsive Interactions in a Tunneling Bosonic Josephson Junction.
Spagnolli, G; Semeghini, G; Masi, L; Ferioli, G; Trenkwalder, A; Coop, S; Landini, M; Pezzè, L; Modugno, G; Inguscio, M; Smerzi, A; Fattori, M
2017-06-09
We explore the interplay between tunneling and interatomic interactions in the dynamics of a bosonic Josephson junction. We tune the scattering length of an atomic ^{39}K Bose-Einstein condensate confined in a double-well trap to investigate regimes inaccessible to other superconducting or superfluid systems. In the limit of small-amplitude oscillations, we study the transition from Rabi to plasma oscillations by crossing over from attractive to repulsive interatomic interactions. We observe a critical slowing down in the oscillation frequency by increasing the strength of an attractive interaction up to the point of a quantum phase transition. With sufficiently large initial oscillation amplitude and repulsive interactions, the system enters the macroscopic quantum self-trapping regime, where we observe coherent undamped oscillations with a self-sustained average imbalance of the relative well population. The exquisite agreement between theory and experiments enables the observation of a broad range of many body coherent dynamical regimes driven by tunable tunneling energy, interactions and external forces, with applications spanning from atomtronics to quantum metrology.
Berges, J.; Boguslavski, K.; Chatrchyan, A.; Jaeckel, J.
2017-10-01
We study the impact of attractive self-interactions on the nonequilibrium dynamics of relativistic quantum fields with large occupancies at low momenta. Our primary focus is on Bose-Einstein condensation and nonthermal fixed points in such systems. For a model system, we consider O (N ) -symmetric scalar field theories. We use classical-statistical real-time simulations as well as a systematic 1 /N expansion of the quantum (two-particle-irreducible) effective action to next-to-leading order. When the mean self-interactions are repulsive, condensation occurs as a consequence of a universal inverse particle cascade to the zero-momentum mode with self-similar scaling behavior. For attractive mean self-interactions, the inverse cascade is absent, and the particle annihilation rate is enhanced compared to the repulsive case, which counteracts the formation of coherent field configurations. For N ≥2 , the presence of a nonvanishing conserved charge can suppress number-changing processes and lead to the formation of stable localized charge clumps, i.e., Q balls.
Inquiry into thermodynamic behavior of hard sphere plus repulsive barrier of finite height.
Zhou, Shiqi; Solana, J R
2009-11-28
A bridge function approximation is proposed to close the Ornstein-Zernike (OZ) integral equation for fluids with purely repulsive potentials. The performance of the bridge function approximation is then tested by applying the approximation to two kinds of repulsive potentials, namely, the square shoulder potential and the triangle shoulder potential. An extensive comparison between simulation and the OZ approach is performed over a wide density range for the fluid phase and several temperatures. It is found that the agreement between the two routes is excellent for not too low temperatures and satisfactory for extremely low temperatures. Then, this globally trustworthy OZ approach is used to investigate the possible existence or not of a liquid anomaly, i.e., a liquid-liquid phase transition at low temperatures and negative values of the thermal expansion coefficient in certain region of the phase diagram. While the existence of the liquid anomaly in the square shoulder potential has been previously predicted by a traditional first-order thermodynamic perturbation theory (TPT), the present investigation indicates that the liquid-liquid phase transition disappears in the OZ approach, so that its prediction by the first-order TPT is only an artifact originating from the low temperature inadequacy of the first-order TPT. However, the OZ approach indeed predicts negative thermal expansion coefficients. The present bridge function approximation, free of adjustable parameters, is suitable to be used within the context of a recently proposed nonhard sphere perturbation scheme.
Gravitational waves during inflation from a 5D large-scale repulsive gravity model
International Nuclear Information System (INIS)
Reyes, Luz M.; Moreno, Claudia; Madriz Aguilar, José Edgar; Bellini, Mauricio
2012-01-01
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.
Gravitational waves during inflation from a 5D large-scale repulsive gravity model
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.
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.
Antila, Hanne S.; Van Tassel, Paul R.; Sammalkorpi, Maria
2017-09-01
The interaction between two oppositely charged rod-shaped macro-ions in a micro-ion solution is investigated via Monte Carlo simulations of the primitive model. The focus is on the asymmetry in rod and/or ion charge, i.e., conditions where oppositely charged objects can repel one another. For equally and oppositely charged rods with asymmetric z:1 micro-ions, repulsion may be induced by overcharging one of the rods with the z valent ions. For asymmetrically charged rods in a symmetric z:z micro-ion solution, a repulsive interaction—at separation of the order of one ion diameter—can arise via an unbalanced osmotic pressure contribution from the ionic atmosphere in the inter-rod space, and an attractive interaction—at a smaller separation—may occur due to a "squeezing out" of the micro-ions from the space between the rods (with a consequent gain in entropy). The thermodynamics of each mechanism is investigated in terms of rod charge and size and micro-ion valence, size, and concentration. Our findings contribute to the understanding of the complex role of charge asymmetry on the interaction of, for example, oppositely charged polyelectrolytes, functionalized nanotubes, and rod-like biomolecules, e.g., viruses.
Effect of the repulsive force in the HTSC-permanent magnet hybrid bearing system
International Nuclear Information System (INIS)
Ohashi, S.; Kobayashi, S.
2009-01-01
Magnetic levitation using the pinning force of the YBaCuO high-T 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.
A microelectrostatic repulsive-torque rotation actuator with two-width fingers
International Nuclear Information System (INIS)
Fan, Chao; He, Siyuan
2015-01-01
A microelectrostatic repulsive-torque rotation actuator with two-width fingers is presented. The actuator consists of finger-shaped electrodes and is made of two thin film layers, i.e. one movable layer and one fixed layer. There are two types of finger electrodes, namely constant-width and two-width fingers. The two-width finger has a narrow lower segment and a wide top segment. The constant-width finger has only the narrow lower segment. Each rotation finger has its corresponding aligned and unaligned fixed fingers. The electrostatic repulsive torque is generated and acts on the rotation fingers to rotate them up and away from the substrate. As a result, rotation is not limited by the gap between the movable and fixed layers and the ‘pull-in’ instability is avoided. Thus a large out-of-plane rotation and high operational stability can be achieved. The actuator is suitable for two-layer surface micromachining. The model of the actuator is developed. Prototypes are fabricated and tested. The experimental tests show that the actuator achieved a mechanical rotation of 7.65° at a driving voltage of 150 V. The settling time for a mechanical rotation of 5° is 5.7 ms. (paper)
Miura, Kaoru; Azuma, Masaki; Funakubo, Hiroshi
2011-01-17
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.
DEFF Research Database (Denmark)
Curutchet, Carles; Cupellini, Lorenzo; Kongsted, Jacob
2018-01-01
embedding approaches, respectively, nonelectrostatic dispersion and repulsion interactions are instead commonly described through classical potentials despite their quantum mechanical origin. Here we present an extension of the Tkatchenko-Scheffler semiempirical van der Waals (vdWTS) scheme aimed......Mixed multiscale quantum/molecular mechanics (QM/MM) models are widely used to explore the structure, reactivity, and electronic properties of complex chemical systems. Whereas such models typically include electrostatics and potentially polarization in so-called electrostatic and polarizable...... at describing dispersion and repulsion interactions between quantum and classical regions within a QM/MM polarizable embedding framework. Starting from the vdWTSexpression, we define a dispersion and a repulsion term, both of them density-dependent and consistently based on a Lennard-Jones-like potential. We...
Amplitude death induced by mixed attractive and repulsive coupling in the relay system
Zhao, Nannan; Sun, Zhongkui; Xu, Wei
2018-01-01
The amplitude death (AD) phenomenon is found in the relay system in the presence of the mixed couplings composed of attractive coupling and repulsive coupling. The generation mechanism of AD is revealed and shows that the middle oscillator achieving AD is a prerequisite to further suppress oscillation of the outermost oscillators for the paradigmatic Stuart-Landau and Rössler models. Moreover, regarding the Stuart-Landau relay system as a small motif of star network, we also observe that the mixed couplings can facilitate AD state of the whole network system. Particularly, the threshold of coupling strength is invariable with the change of network size. Our findings may shed a new insight to explore the effects of hybrid coupling on complex systems, also provide a new strategy to control dynamic behaviors in engineering science and neuroscience fields.
Current quantization and fractal hierarchy in a driven repulsive lattice gas.
Rotondo, Pietro; Sellerio, Alessandro Luigi; Glorioso, Pietro; Caracciolo, Sergio; Cosentino Lagomarsino, Marco; Gherardi, Marco
2017-11-01
Driven lattice gases are widely regarded as the paradigm of collective phenomena out of equilibrium. While such models are usually studied with nearest-neighbor interactions, many empirical driven systems are dominated by slowly decaying interactions such as dipole-dipole and Van der Waals forces. Motivated by this gap, we study the nonequilibrium stationary state of a driven lattice gas with slow-decayed repulsive interactions at zero temperature. By numerical and analytical calculations of the particle current as a function of the density and of the driving field, we identify (i) an abrupt breakdown transition between insulating and conducting states, (ii) current quantization into discrete phases where a finite current flows with infinite differential resistivity, and (iii) a fractal hierarchy of excitations, related to the Farey sequences of number theory. We argue that the origin of these effects is the competition between scales, which also causes the counterintuitive phenomenon that crystalline states can melt by increasing the density.
Phase diagram of Rydberg atoms with repulsive van der Waals interaction
International Nuclear Information System (INIS)
Osychenko, O. N.; Astrakharchik, G. E.; Boronat, J.; Lutsyshyn, Y.; Lozovik, Yu. E.
2011-01-01
We report a quantum Monte Carlo calculation of the phase diagram of bosons interacting with a repulsive inverse sixth power pair potential, a model for assemblies of Rydberg atoms in the local van der Waals blockade regime. The model can be parametrized in terms of just two parameters, the reduced density and temperature. Solidification happens to the fcc phase. At zero temperature, the transition density is found with the diffusion Monte Carlo method at density ρ=3.9 ((ℎ/2π) 2 /mC 6 ) 3/4 , where C 6 is the strength of the interaction. The solidification curve at nonzero temperature is studied with the path-integral Monte Carlo approach and is compared with transitions in corresponding harmonic and classical crystals. Relaxation mechanisms are considered in relation to present experiments.
New exact solutions of Einstein's field equations: gravitational force can also be repulsive!
International Nuclear Information System (INIS)
Dietz, W.
1988-01-01
This article has not been written for specialists of exact solutions of Einstein's field equations but for physicists who are interested in nontrivial information on this topic. We recall the history and some basic properties of exact solutions of Einstein's vacuum equations. We show that the field equations for stationary axisymmetric vacuum gravitational fields can be expressed by only one nonlinear differential equation for a complex function. This compact form of the field equations allows the generation of almost all stationary axisymmetric vacuum gravitational fields. We present a new stationary two-body solution of Einstein's equations as an application of this generation technique. This new solution proves the existence of a macroscopic, repulsive spin-spin interaction in general relativity. Some estimates that are related to this new two-body solution are given
Particle-Hole Asymmetry and Brightening of Solitons in a Strongly Repulsive Bose-Einstein Condensate
International Nuclear Information System (INIS)
Balakrishnan, Radha; Satija, Indubala I.; Clark, Charles W.
2009-01-01
We study solitary wave propagation in the condensate of a system of hard-core bosons with nearest-neighbor interactions. For this strongly repulsive system, the evolution equation for the condensate order parameter of the system, obtained using spin-coherent state averages, is different from the usual Gross-Pitaevskii equation (GPE). The system is found to support two kinds of solitons when there is a particle-hole imbalance: a dark soliton that dies out as the velocity approaches the sound velocity and a new type of soliton which brightens and persists all the way up to the sound velocity, transforming into a periodic wave train at supersonic speed. Analogous to the GPE soliton, the energy-momentum dispersion for both solitons is characterized by Lieb II modes.
Thermal algebraic-decay charge liquid driven by competing short-range Coulomb repulsion
Kaneko, Ryui; Nonomura, Yoshihiko; Kohno, Masanori
2018-05-01
We explore the possibility of a Berezinskii-Kosterlitz-Thouless-like critical phase for the charge degrees of freedom in the intermediate-temperature regime between the charge-ordered and disordered phases in two-dimensional systems with competing short-range Coulomb repulsion. As the simplest example, we investigate the extended Hubbard model with on-site and nearest-neighbor Coulomb interactions on a triangular lattice at half filling in the atomic limit by using a classical Monte Carlo method, and find a critical phase, characterized by algebraic decay of the charge correlation function, belonging to the universality class of the two-dimensional XY model with a Z6 anisotropy. Based on the results, we discuss possible conditions for the critical phase in materials.
Off-shell sensitivity, repulsive correlations and the pion-nucleus optical potential
Energy Technology Data Exchange (ETDEWEB)
Keister, B D [Carnegie-Mellon Univ., Pittsburgh, Pa. (USA). Dept. of Physics
1977-07-01
Repulsive nucleon-nucleon correlations tend to reduce the dependence of pion-nucleus elastic scattering upon the off-shell pion-nucleon dynamics. However, optical potential calculations can in practice be quite sensitive to the particular choice of off-shell model parameters. It is argued that this sensitivity results from the nature of the optical potential as a one-body operator which introduces extra off-shell dependence not found in physical many-body process itself. Thus, one must be very careful in any attempt to extract correlation or off-shell information, or to predict pion-nucleus phase shifts, by means of an optical potential theory. Results of model calculations are presented for purposes of illustration.
International Nuclear Information System (INIS)
Massiera, Gladys; Ramos, Laurence; Ligoure, Christian; Pitard, Estelle
2003-01-01
We use the random phase approximation to compute the structure factor S(q) of a solution of chains interacting through a soft and short range repulsive potential V. Above a threshold polymer concentration, whose magnitude is essentially controlled by the range of the potential, S(q) exhibits a peak whose position depends on the concentration. We take advantage of the close analogy between polymers and wormlike micelles and apply our model, using a Gaussian function for V, to quantitatively analyze experimental small angle neutron scattering profiles of solutions of hairy wormlike micelles. These samples, which consist in surfactant self-assembled flexible cylinders decorated by amphiphilic copolymer, provide indeed an appropriate experimental model system to study the structure of sterically interacting polymer solutions
Disassembly Control of Saccharide-Based Amphiphiles Driven by Electrostatic Repulsion.
Yamada, Taihei; Kokado, Kenta; Sada, Kazuki
2017-03-14
According to the design of disassembly using electrostatic repulsion, novel amphiphiles consisting of a lipophilic ion part and a hydrophilic saccharide part were synthesized via the facile copper-catalyzed click reaction, and their molecular assemblies in water and chloroform were studied. The amphiphiles exhibited a molecular orientation opposite to that of the conventional amphiphiles in each case. ζ Potential measurements indicated that the lipophilic ion part is exposed outside in chloroform. The size of a solvophobic part in the amphiphiles dominates the size of an assembling structure; that is, in water, these amphiphiles tethering different lengths of the saccharide part exhibited almost identical assembling size, whereas in chloroform, the size depends on the length of the saccharide part in the amphiphiles.
Energy Technology Data Exchange (ETDEWEB)
Lee, Kyun Ho [Sejong University, Sejong (Korea, Republic of); Kim, Ki Wan [Agency for Defense Development, Daejeon (Korea, Republic of)
2014-09-15
The heat transfer mechanism for radiation is directly related to the emission of photons and electromagnetic waves. Depending on the participation of the medium, the radiation can be classified into two forms: surface and gas radiation. In the present study, unknown radiation properties were estimated using an inverse boundary analysis of surface radiation in an axisymmetric cylindrical enclosure. For efficiency, a repulsive particle swarm optimization (RPSO) algorithm, which is a relatively recent heuristic search method, was used as inverse solver. By comparing the convergence rates and accuracies with the results of a genetic algorithm (GA), the performances of the proposed RPSO algorithm as an inverse solver was verified when applied to the inverse analysis of the surface radiation problem.
International Nuclear Information System (INIS)
Lee, Kyun Ho; Kim, Ki Wan
2014-01-01
The heat transfer mechanism for radiation is directly related to the emission of photons and electromagnetic waves. Depending on the participation of the medium, the radiation can be classified into two forms: surface and gas radiation. In the present study, unknown radiation properties were estimated using an inverse boundary analysis of surface radiation in an axisymmetric cylindrical enclosure. For efficiency, a repulsive particle swarm optimization (RPSO) algorithm, which is a relatively recent heuristic search method, was used as inverse solver. By comparing the convergence rates and accuracies with the results of a genetic algorithm (GA), the performances of the proposed RPSO algorithm as an inverse solver was verified when applied to the inverse analysis of the surface radiation problem
Non-spherical particle formation induced by repulsive hydration forces during spray drying
Energy Technology Data Exchange (ETDEWEB)
Suh, Yong Jae; Lee, Jin-Woo; Chang, Hankwon; Jang, Hee-Dong, E-mail: hdjang@kigam.re.kr; Cho, Kuk, E-mail: kukcho@pusan.ac.kr [Korea Institute of Geoscience and Mineral Resources (Korea, Republic of)
2013-09-15
Non-spherical particles were produced during a spray-drying process, but the exact mechanism of their formation was unknown. The non-spherical particles form when the strength of the colloidal droplets is exceeded by external stress stemming from drag in the velocity gradient. Here, we show that repulsive hydration forces reduce the mechanical strength of the droplets; this is critical to the formation of non-spherical particles. Toroidal or ellipsoidal particles were prepared from low-concentration hydrophilic SiO{sub 2}, TiO{sub 2}, and CuO colloidal solutions, but not from hydrophobic ZnO colloidal solutions. The surface properties of the solid particulates are crucial for the morphology of particles formed during spray drying.
Non-spherical particle formation induced by repulsive hydration forces during spray drying
International Nuclear Information System (INIS)
Suh, Yong Jae; Lee, Jin-Woo; Chang, Hankwon; Jang, Hee-Dong; Cho, Kuk
2013-01-01
Non-spherical particles were produced during a spray-drying process, but the exact mechanism of their formation was unknown. The non-spherical particles form when the strength of the colloidal droplets is exceeded by external stress stemming from drag in the velocity gradient. Here, we show that repulsive hydration forces reduce the mechanical strength of the droplets; this is critical to the formation of non-spherical particles. Toroidal or ellipsoidal particles were prepared from low-concentration hydrophilic SiO 2 , TiO 2 , and CuO colloidal solutions, but not from hydrophobic ZnO colloidal solutions. The surface properties of the solid particulates are crucial for the morphology of particles formed during spray drying
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.
Current quantization and fractal hierarchy in a driven repulsive lattice gas
Rotondo, Pietro; Sellerio, Alessandro Luigi; Glorioso, Pietro; Caracciolo, Sergio; Cosentino Lagomarsino, Marco; Gherardi, Marco
2017-11-01
Driven lattice gases are widely regarded as the paradigm of collective phenomena out of equilibrium. While such models are usually studied with nearest-neighbor interactions, many empirical driven systems are dominated by slowly decaying interactions such as dipole-dipole and Van der Waals forces. Motivated by this gap, we study the nonequilibrium stationary state of a driven lattice gas with slow-decayed repulsive interactions at zero temperature. By numerical and analytical calculations of the particle current as a function of the density and of the driving field, we identify (i) an abrupt breakdown transition between insulating and conducting states, (ii) current quantization into discrete phases where a finite current flows with infinite differential resistivity, and (iii) a fractal hierarchy of excitations, related to the Farey sequences of number theory. We argue that the origin of these effects is the competition between scales, which also causes the counterintuitive phenomenon that crystalline states can melt by increasing the density.
Time delay induced different synchronization patterns in repulsively coupled chaotic oscillators
Yao, Chenggui; Yi, Ming; Shuai, Jianwei
2013-09-01
Time delayed coupling plays a crucial role in determining the system's dynamics. We here report that the time delay induces transition from the asynchronous state to the complete synchronization (CS) state in the repulsively coupled chaotic oscillators. In particular, by changing the coupling strength or time delay, various types of synchronous patterns, including CS, antiphase CS, antiphase synchronization (ANS), and phase synchronization, can be generated. In the transition regions between different synchronous patterns, bistable synchronous oscillators can be observed. Furthermore, we show that the time-delay-induced phase flip bifurcation is of key importance for the emergence of CS. All these findings may light on our understanding of neuronal synchronization and information processing in the brain.
Effect of long-range repulsive Coulomb interactions on packing structure of adhesive particles.
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.
Curutchet, Carles; Cupellini, Lorenzo; Kongsted, Jacob; Corni, Stefano; Frediani, Luca; Steindal, Arnfinn Hykkerud; Guido, Ciro A; Scalmani, Giovanni; Mennucci, Benedetta
2018-03-13
Mixed multiscale quantum/molecular mechanics (QM/MM) models are widely used to explore the structure, reactivity, and electronic properties of complex chemical systems. Whereas such models typically include electrostatics and potentially polarization in so-called electrostatic and polarizable embedding approaches, respectively, nonelectrostatic dispersion and repulsion interactions are instead commonly described through classical potentials despite their quantum mechanical origin. Here we present an extension of the Tkatchenko-Scheffler semiempirical van der Waals (vdW TS ) scheme aimed at describing dispersion and repulsion interactions between quantum and classical regions within a QM/MM polarizable embedding framework. Starting from the vdW TS expression, we define a dispersion and a repulsion term, both of them density-dependent and consistently based on a Lennard-Jones-like potential. We explore transferable atom type-based parametrization strategies for the MM parameters, based on either vdW TS calculations performed on isolated fragments or on a direct estimation of the parameters from atomic polarizabilities taken from a polarizable force field. We investigate the performance of the implementation by computing self-consistent interaction energies for the S22 benchmark set, designed to represent typical noncovalent interactions in biological systems, in both equilibrium and out-of-equilibrium geometries. Overall, our results suggest that the present implementation is a promising strategy to include dispersion and repulsion in multiscale QM/MM models incorporating their explicit dependence on the electronic density.
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
We investigated Coulomb repulsion effects in nonadiabatic (diabatic) two-electron tunneling through a redox molecule with a single electronic level in a symmetric electrochemical contact under ambient conditions, i.e., room temperature and condensed matter environment. The electrochemical contact...
International Nuclear Information System (INIS)
Davidovs'ka, O.Yi.; Denisov, V.Yu.; Nesterov, V.O.
2010-01-01
Various approaches for nucleus-nucleus interaction potential evaluation are discussed in details. It is shown that the antisymmetrization of nucleons belonging to different nuclei and the Pauli principle give the essential contribution into the nucleus-nucleus potential at distances, when nuclei are strongly overlapping, and lead to appearance of the repulsive core of nucleus nucleus interaction at small distances between nuclei.
Fuentes-Herrera, M; Moreno-Razo, J A; Guzmán, O; López-Lemus, J; Ibarra-Tandi, B
2016-06-07
Molecular simulations in the canonical and isothermal-isobaric ensembles were performed to study the effect of varying the shape of the intermolecular potential on the phase diagram, critical, and interfacial properties of model fluids. The molecular interactions were modeled by the Approximate Non-Conformal (ANC) theory potentials. Unlike the Lennard-Jones or Morse potentials, the ANC interactions incorporate parameters (called softnesses) that modulate the steepness of the potential in their repulsive and attractive parts independently. This feature allowed us to separate unambiguously the role of each region of the potential on setting the thermophysical properties. In particular, we found positive linear correlation between all critical coordinates and the attractive and repulsive softness, except for the critical density and the attractive softness which are negatively correlated. Moreover, we found that the physical properties related to phase coexistence (such as span of the liquid phase between the critical and triple points, variations in the P-T vaporization curve, interface width, and surface tension) are more sensitive to changes in the attractive softness than to the repulsive one. Understanding the different roles of attractive and repulsive forces on phase coexistence may contribute to developing more accurate models of liquids and their mixtures.
Czech Academy of Sciences Publication Activity Database
Janča, J.; Berneron, J.-F.; Stejskal, Jaroslav
2010-01-01
Roč. 15, č. 8 (2010), s. 536-543 ISSN 1023-666X R&D Projects: GA AV ČR IAA400500905 Institutional research plan: CEZ:AV0Z40500505 Keywords : attractive and repulsive interactions * colloidal crystals * colloidal particles Subject RIV: CD - Macromolecular Chemistry Impact factor: 0.814, year: 2010
Zhu, Zhengguang; Xu, Na; Yu, Qiuping; Guo, Lei; Cao, Hui; Lu, Xinhua; Cai, Yuanli
2015-08-01
Simultaneous coordination-association and electrostatic-repulsion interactions play critical roles in the construction and stabilization of enzymatic function metal centers in water media. These interactions are promising for construction and self-assembly of artificial aqueous polymer single-chain nanoparticles (SCNPs). Herein, the construction and self-assembly of dative-bonded aqueous SCNPs are reported via simultaneous coordination-association and electrostatic-repulsion interactions within single chains of histamine-based hydrophilic block copolymer. The electrostatic-repulsion interactions are tunable through adjusting the imidazolium/imidazole ratio in response to pH, and in situ Cu(II)-coordination leads to the intramolecular association and single-chain collapse in acidic water. SCNPs are stabilized by the electrostatic repulsion of dative-bonded block and steric shielding of nonionic water-soluble block, and have a huge specific surface area of function metal centers accessible to substrates in acidic water. Moreover, SCNPs can assemble into micelles, networks, and large particles programmably in response to the solution pH. These unique media-sensitive phase-transformation behaviors provide a general, facile, and versatile platform for the fabrication of enzyme-inspired smart aqueous catalysts. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Kumar, Sugam; Aswal, Vinod K; Kohlbrecher, Joachim
2016-02-16
The phase behavior of nanoparticle (silica)-polymer (polyethylene glycol) system without and with an electrolyte (NaCl) has been studied. It is observed that nanoparticle-polymer system behaves very differently in the presence of electrolyte. In the absence of electrolyte, the nanoparticle-polymer system remains in one-phase even at very high polymer concentrations. On the other hand, a re-entrant phase behavior is found in the presence of electrolyte, where one-phase (individual) system undergoes two-phase (nanoparticle aggregation) and then back to one-phase with increasing polymer concentration. The regime of two-phase system has been tuned by varying the electrolyte concentration. The polymer concentration range over which the two-phase system exists is significantly enhanced with the increase in the electrolyte concentration. These systems have been characterized by small-angle neutron scattering (SANS) experiments of contrast-marching the polymer to the solvent. The data are modeled using a two-Yukawa potential accounting for both attractive and repulsive parts of the interaction between nanoparticles. The phase behavior of nanoparticle-polymer system is explained by interplay of attractive (polymer-induced attractive depletion between nanoparticles) and repulsive (nanoparticle-nanoparticle electrostatic repulsion and polymer-polymer repulsion) interactions present in the system. In the absence of electrolyte, the strong electrostatic repulsion between nanoparticles dominates over the polymer-induced depletion attraction and the nanoparticle system remains in one-phase. With addition of electrolyte, depletion attraction overcomes electrostatic repulsion at some polymer concentration, resulting into nanoparticle aggregation and two-phase system. Further addition of polymer increases the polymer-polymer repulsion which eventually reduces the strength of depletion and hence re-entrant phase behavior. The effects of varying electrolyte concentration on the phase
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.
International Nuclear Information System (INIS)
Tsui, H.H.Y.
2001-01-01
Model intermolecular potentials are required for simulations of molecules in the gas, liquid, or solid phase. The widely used isotropic atom-atom model potentials are empirically fitted and based on the assumptions of transferability, combining rules and that atoms in molecules are spherical. This thesis develops a non-empirical method of modelling repulsion by applying the overlap model, which we show as a general non-empirical method of deriving repulsion potentials for a specific molecule. In this thesis, the repulsion parameters for an exponential atom-atom model potential are obtained from the ab initio charge density of a small organic molecule by making the assumption that the repulsion is proportional to the overlap of a pair of molecules. The proportionality constant is fixed by a limited number of intermolecular perturbation theory (IMPT) calculations. To complete the model potential, the electrostatic interaction is represented by a distributed multipole analysis, and the Slater-Kirkwood formula is used for the dispersion. These non-empirical potentials can reproduce experimental crystal structure when applied to crystal structure prediction of an oxyboryl derivative. A detailed study on further improving the overlap model was carried out for phenol-water, by including other minor intermolecular contributions of charge-transfer and penetration. High quality ab initio calculations on the complex were performed for use in comparison. To compare with experimental data, diffusion Monte Carlo simulations were performed with the potential, so that the effects of anharmonic zero-point motion on structure and energy of the system are included. When the system is too large for an IMPT calculation, the proportionality constant can be determined empirically by fitting the cell volume as shown in our study of crystal structures of chlorothalonil. This is used with an anisotropic repulsion model that has been derived for Cl and N atoms in chlorothalonil. This model
International Nuclear Information System (INIS)
Fan, J.D.; Malozovsky, Y.M.
2013-01-01
Highlights: • The sign reversal of pair interaction in momentum space is proved. • It is also shown that electron-phonon interaction in fact leads to the pairing-break effect. • Transition temperature into superconductivity depends on competition between electron-phonon and Coulomb interactions. • Calculated exponent α of the isotope effect shows the possibility equal to, greater or less than 0.5, and even negative. -- Abstract: Based on our previously proven theorem that the interaction between a pair of quasiparticles in the normal Fermi liquid has an opposite sign to the interaction between particles, we consider pair correlation between a pair of quasiparticles when the interaction between particles is repulsive. For the convenience of statements, we have presented in this article once again the proof of the theorem in terms of an exact equation for the thermodynamic potential due to interaction between particles and based on the Green’s function method. Further, we have derived the Landau expansion of the thermodynamic potentials in terms of the variation of the quasiparticle distribution function. We have also derived the expansion of the thermodynamic potential in terms of the variation of an exact single particle (not quasiparticles), these derivations lead to the relationship between the interaction function for two quasiparticles and the interaction energy between two particles as shown. According to the proven theorem the interaction between a pair of quasiparticles is attractive in this case, the pairing – Cooper’s pairing between a pair of quasiparticles is possible. We solve the Bethe–Salpeter type equation for paring of two quasiparticles when both interactions – the Coulomb repulsive and electron–phonon interaction are present. We show that the electron–phonon interaction, in fact, leads to the pair breaking effect, in contrast to the common belief that electron–phonon interaction is the main mechanism for Cooper’s pair
International Nuclear Information System (INIS)
Nyambuya, Golden Gadzirayi
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 sun , 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 sun , albeit via the disk. Along the equatorial plane, the net force (with the radiation force included) on any
Negative-mass mitigation of Coulomb repulsion for terahertz undulator radiation of electron bunches
Energy Technology Data Exchange (ETDEWEB)
Balal, N.; Magory, E. [Ariel University, Ariel 40700 (Israel); Bandurkin, I. V. [Institute of Applied Physics, Russian Academy of Sciences, 46 Ulyanov St., Nizhny Novgorod 603950 (Russian Federation); Bratman, V. L. [Ariel University, Ariel 40700 (Israel); Institute of Applied Physics, Russian Academy of Sciences, 46 Ulyanov St., Nizhny Novgorod 603950 (Russian Federation); Savilov, A. V. [Institute of Applied Physics, Russian Academy of Sciences, 46 Ulyanov St., Nizhny Novgorod 603950 (Russian Federation); Lobachevsky State University of Nizhny Novgorod, 23 Gagarin Avenue, Nizhny Novgorod 603950 (Russian Federation)
2015-10-19
It is proposed to utilize the effect of negative mass for stabilization of the effective axial size of very dense and short electron bunches produced by photo-injector guns by using combined undulator and strong uniform magnetic fields. It has been shown that in the “abnormal” regime, an increase in the electron energy leads to a decrease in the axial velocity of the electron; due to the negative-mass effect, the Coulomb repulsion of electrons leads to their attraction and formation of a fairly stable and compact bunch “nucleus.” An undulator with a strong uniform magnetic field providing the negative-mass effect is designed for an experimental source of terahertz radiation. The use of the negative-mass regime in this experiment should result in a long-pulse coherent spontaneous undulator emission from a short dense moderately relativistic (5.5 MeV) photo-injector electron bunch with a high (up to 20%) efficiency and a narrow frequency spectrum.
Mean-field behavior in coupled oscillators with attractive and repulsive interactions.
Hong, Hyunsuk; Strogatz, Steven H
2012-05-01
We consider a variant of the Kuramoto model of coupled oscillators in which both attractive and repulsive pairwise interactions are allowed. The sign of the coupling is assumed to be a characteristic of a given oscillator. Specifically, some oscillators repel all the others, thus favoring an antiphase relationship with them. Other oscillators attract all the others, thus favoring an in-phase relationship. The Ott-Antonsen ansatz is used to derive the exact low-dimensional dynamics governing the system's long-term macroscopic behavior. The resulting analytical predictions agree with simulations of the full system. We explore the effects of changing various parameters, such as the width of the distribution of natural frequencies and the relative strengths and proportions of the positive and negative interactions. For the particular model studied here we find, unexpectedly, that the mixed interactions produce no new effects. The system exhibits conventional mean-field behavior and displays a second-order phase transition like that found in the original Kuramoto model. In contrast to our recent study of a different model with mixed interactions [Phys. Rev. Lett. 106, 054102 (2011)], the π state and traveling-wave state do not appear for the coupling type considered here.
Crassous, Jérôme J; Casal-Dujat, Lucia; Medebach, Martin; Obiols-Rabasa, Marc; Vincent, Romaric; Reinhold, Frank; Boyko, Volodymyr; Willerich, Immanuel; Menzel, Andreas; Moitzi, Christian; Reck, Bernd; Schurtenberger, Peter
2013-08-20
We use a combination of different scattering techniques and rheology to highlight the link between structure and dynamics of dense aqueous suspensions of soft repulsive colloids in the vicinity of a glass transition. Three different latex formulations with an increasing amount of the hydrophilic component resulting in either purely electrostatically or electrosterically stabilized suspensions are investigated. From the analysis of the static structure factor measured by small-angle X-ray scattering, we derive an effective volume fraction that includes contributions from interparticle interactions. We further investigate the dynamics of the suspensions using 3D cross-correlation dynamic light scattering (3DDLS) and rheology. We analyze the data using an effective hard sphere model and in particular compare the linear viscoelasticity and flow behavior to the predictions of mode coupling theory, which accounts for a purely kinetic glass transition determined by the equilibrium structure factor. We demonstrate that seemingly very different colloidal systems exhibit the same generic behavior when the effects from interparticle interactions are incorporated using an effective volume fraction description.
Sato, Katsuhiko; Shima, Shin-ichiro
2015-10-01
We investigate a phase model that includes both locally attractive and globally repulsive coupling in one dimension. This model exhibits nontrivial spatiotemporal patterns that have not been observed in systems that contain only local or global coupling. Depending on the relative strengths of the local and global coupling and on the form of global coupling, the system can show a spatially uniform state (in-phase synchronization), a monotonically increasing state (traveling wave), and three types of oscillations of relative phase difference. One of the oscillations of relative phase difference has the characteristic of being locally unstable but globally attractive. That is, any small perturbation to the periodic orbit in phase space destroys its periodic motion, but after a long time the system returns to the original periodic orbit. This behavior is closely related to the emergence of saddle two-cluster states for global coupling only, which are connected to each other by attractive heteroclinic orbits. The mechanism of occurrence of this type of oscillation is discussed.
Repulsive baryonic interactions and lattice QCD observables at imaginary chemical potential
Directory of Open Access Journals (Sweden)
Volodymyr Vovchenko
2017-12-01
Full Text Available The first principle lattice QCD methods allow to calculate the thermodynamic observables at finite temperature and imaginary chemical potential. These can be compared to the predictions of various phenomenological models. We argue that Fourier coefficients with respect to imaginary baryochemical potential are sensitive to modeling of baryonic interactions. As a first application of this sensitivity, we consider the hadron resonance gas (HRG model with repulsive baryonic interactions, which are modeled by means of the excluded volume correction. The Fourier coefficients of the imaginary part of the net-baryon density at imaginary baryochemical potential â corresponding to the fugacity or virial expansion at real chemical potential â are calculated within this model, and compared with the Nt=12 lattice data. The lattice QCD behavior of the first four Fourier coefficients up to Tâ185Â MeV is described fairly well by an interacting HRG with a single baryonâbaryon eigenvolume interaction parameter bâ1Â fm3, while the available lattice data on the difference Ï2BâÏ4B of baryon number susceptibilities is reproduced up to Tâ175Â MeV. Keywords: Hadron resonance gas, Excluded volume, Imaginary chemical potential
Dynamics of unvisited sites in the presence of mutually repulsive random walkers
International Nuclear Information System (INIS)
Das, Pratap Kumar; Dasgupta, Subinay; Sen, Parongama
2007-01-01
We have considered the persistence of unvisited sites of a lattice, i.e., the probability S(t) that a site remains unvisited till time t in the presence of mutually repulsive random walkers in one dimension. The dynamics of this system has direct correspondence to that of the domain walls in a certain system of Ising spins where the number of domain walls becomes fixed following a zero-temperature quench. Here we get the result that S(t) ∼ exp(-αt β ) where β is close to 0.5 and α a function of the density of the walkers ρ. The fraction of persistent sites in the presence of independent walkers of density ρ' is known to be S'(t) = exp(-2√(2/π ρ't 1/2 ). We show that a mapping of the interacting walkers' problem to the independent walkers' problem is possible with ρ' = ρ/(1 - ρ) provided ρ' and ρ are small. We also discuss some other intricate results obtained in the interacting walkers' case
Dragon (repulsive guidance molecule b, RGMb) is a novel gene that promotes colorectal cancer growth.
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.
Dragon (repulsive guidance molecule b) inhibits IL-6 expression in macrophages.
Xia, Yin; Cortez-Retamozo, Virna; Niederkofler, Vera; Salie, Rishard; Chen, Shanzhuo; Samad, Tarek A; Hong, Charles C; Arber, Silvia; Vyas, Jatin M; Weissleder, Ralph; Pittet, Mikael J; Lin, Herbert Y
2011-02-01
Repulsive guidance molecule (RGM) family members RGMa, RGMb/Dragon, and RGMc/hemojuvelin were found recently to act as bone morphogenetic protein (BMP) coreceptors that enhance BMP signaling activity. Although our previous studies have shown that hemojuvelin regulates hepcidin expression and iron metabolism through the BMP pathway, the role of the BMP signaling mediated by Dragon remains largely unknown. We have shown previously that Dragon is expressed in neural cells, germ cells, and renal epithelial cells. In this study, we demonstrate that Dragon is highly expressed in macrophages. Studies with RAW264.7 and J774 macrophage cell lines reveal that Dragon negatively regulates IL-6 expression in a BMP ligand-dependent manner via the p38 MAPK and Erk1/2 pathways but not the Smad1/5/8 pathway. We also generated Dragon knockout mice and found that IL-6 is upregulated in macrophages and dendritic cells derived from whole lung tissue of these mice compared with that in respective cells derived from wild-type littermates. These results indicate that Dragon is an important negative regulator of IL-6 expression in immune cells and that Dragon-deficient mice may be a useful model for studying immune and inflammatory disorders.
Gauche effect in 1,2-difluoroethane. Hyperconjugation, bent bonds, steric repulsion.
Goodman, Lionel; Gu, Hongbing; Pophristic, Vojislava
2005-02-17
Natural bond orbital deletion calculations show that whereas the gauche preference arises from vicinal hyperconjugative interaction between anti C-H bonds and C-F* antibonds, the cis C-H/C-F* interactions are substantial (approximately 25% of the anti interaction). The established significantly >60 degrees FCCF dihedral angle for the equilibrium conformer can then be rationalized in terms of the hyperconjugation model alone by taking into account both anti interactions that maximize near 60 degrees and the smaller cis interactions that maximize at a much larger dihedral angle. This explanation does not invoke repulsive forces to rationalize the 72 degrees equilibrium conformer angle. The relative minimum energy for the trans conformer is the consequence of a balance between decreasing hyperconjugative stabilization and decreasing steric destabilization as the FCCF torsional angle approaches 180 degrees . The torsional coordinate is predicted to be strongly contaminated by CCF bending, with the result that approximately half of the trans --> gauche stabilization energy stems from mode coupling.
Harmonically trapped attractive and repulsive spin–orbit and Rabi coupled Bose–Einstein condensates
International Nuclear Information System (INIS)
Chiquillo, Emerson
2017-01-01
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. (paper)
Wang, Luyang; Vafek, Oskar
2014-02-01
We investigate the superconducting instability of a two-dimensional repulsive Fermi gas with Rashba spin-orbit coupling αR. Using renormalization group approach, we find the superconducting transition temperature as a function of the dimensionless ratio Θ=1}/{2}mαR2/EF where EF = 0 when the smaller Fermi surface shrinks to a (Dirac) point. The general trend is that superconductivity is enhanced as Θ increases, but in an intermediate regime Θ ∼ 0.1, a dome-like behavior appears. At a very small value of Θ, the angular momentum channel jz in which superconductivity occurs is quite high. With increasing Θ, jz decreases with a step of 2 down to jz = 6, after which we find the sequence jz = 6, 4, 6, 2, the last value of which continues to Θ → ∞. In an extended range of Θ, the superconducting gap predominantly resides on the large Fermi surface, while Josephson coupling induces a much smaller gap on the small Fermi surface. Below the superconducting transition temperature, we apply mean field theory to derive the self-consistent equations and find the condensation energies. The state with the lowest condensation energy is an unconventional superconducting state which breaks time-reversal symmetry, and in which singlet and triplet pairings are mixed. In general, these states are topologically nontrivial, and the Chern number of the state with total angular momentum jz is C = 2jz.
Long-lived force patterns and deformation waves at repulsive epithelial boundaries
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.
The quark model and the nature of the repulsive core of the nucleon-nucleon interaction
International Nuclear Information System (INIS)
Faessler, A.; Fernandez, F.; Luebeck, G.; Shimizu, K.
1982-01-01
The nature of the repulsive core of the nucleon-nucleon is studied in the quark model. The resonating group equation for nucleon-nucleon scattering is solved with the colour Fermi-Breit interaction including further a linear or quadratic confinement potential. It is shown that the colour magnetic interaction which is adjusted to the Δ-nucleon mass splitting favours the orbital symmetry and disfavours the completely symmetric orbital state. For the important orbital symmetry the relative S wave function between the two nucleons has to have a node. In the framework of the resonating group including the NN, ΔΔ and the hidden colour (CC) channels it is shown that this node produces a 3 S and 1 S phase shift which is identical to a hard core phase shift with a hard core radius γ 0 between 0.3 and 0.6 fm depending on the assumed root mean square radius of the quark part of the nucleon. (orig./HSI)
Riemannian geometry of thermodynamics and systems with repulsive power-law interactions.
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.
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.
Two-dimensional assemblies of soft repulsive colloids confined at fluid interfaces
Isa, L.; Buttinoni, I.; Fernandez-Rodriguez, M. A.; Vasudevan, S. A.
2017-07-01
Colloidal systems are an excellent example of a materials class for which interrogating fundamental questions leads to answers of direct applied relevance. In our group, we in particular focus on two-dimensional assemblies of micro- and nano-particles confined at the interface between two fluids, e.g., oil-water. Here, we review our work on systems interacting through soft repulsive forces of different origin, i.e., electrostatic and steric. By starting from the paradigmatic case of charged colloids at an interface, we show how they are both offering great opportunities as model systems to investigate the structural and mechanical response of materials and as versatile patterning tools for surface nanostructuring. We then move to the case of deformable particles interacting via steric contacts. We first examine microgel particles, which we also demonstrate as very promising models for structural investigations and robust elements for tunable nanolithography. We conclude by briefly discussing the case of particles comprising a hard inorganic core and a deformable polymer shell, which maintain some of the advantageous features of microgel particles, but also enable the realization of two-dimensional functional materials. This article offers our perspective on a very active field of research, where many interesting developments are expected in the near future. Contribution to the Focus Issue Self-assemblies of Inorganic and Organic Nanomaterials edited by Marie-Paule Pileni.
Directory of Open Access Journals (Sweden)
Zhijun Hu
2017-01-01
Full Text Available Nanofibrillated celluloses (NFCs have recently drawn much attention because of their exceptional physicochemical properties. However, the existing preparation procedures either produce low yields or severely degrade the cellulose and, moreover, are not energy efficient. The purpose of this study was to develop a novel process using ultrasonic homogenization to isolate fibrils from bamboo fiber (BF with the assistance of negatively charged entities. The obtained samples were characterized by the degree of substitution (DS of carboxymethyl, Fourier-transform infrared (FT-IR spectroscopy, X-ray diffraction (XRD, thermogravimetric analysis, and transmission electron microscopy (TEM. The results showed that an NFC yield could be obtained above 70% through this route. The enzyme hydrolysis could enhance the surface charge of the fiber, and mechanical activation facilitates an increase in the DS. The disintegrating efficiency of the cellulose fibrils significantly depended on the input power of ultrasonication and the DS. FT-IR spectra confirmed the occurrence of the carboxymethylation reaction based on the appearance of the characteristic signal for the carboxyl group. From XRD analysis, it was observed that the presence of the carboxyl groups makes the isolation more efficient attributed to the ionic repulsion between the carboxylate groups of the cellulose chains.
International Nuclear Information System (INIS)
Lee, J. Y.; Guan, X. W.; Batchelor, M. T.; Lee, C.
2009-01-01
We investigate magnetism and quantum phase transitions in a one-dimensional system of integrable spin-1 bosons with strongly repulsive density-density interaction and antiferromagnetic spin-exchange interaction via the thermodynamic Bethe ansatz method. At zero temperature, the system exhibits three quantum phases: (i) a singlet phase of boson pairs when the external magnetic field H is less than the lower critical field H c1 ; (ii) a ferromagnetic phase of atoms in the hyperfine state |F=1, m F =1> when the external magnetic field exceeds the upper critical field H c2 ; and (iii) a mixed phase of singlet pairs and unpaired atoms in the intermediate region H c1 c2 . At finite temperatures, the spin fluctuations affect the thermodynamics of the model through coupling the spin bound states to the dressed energy for the unpaired m F =1 bosons. However, such spin dynamics is suppressed by a sufficiently strong external field at low temperatures. Thus the singlet pairs and unpaired bosons may form a two-component Luttinger liquid in the strong coupling regime.
Energy Technology Data Exchange (ETDEWEB)
Homem, M.G.P.; Rosa, L.F.S.; Farenzena, L.S.; Hasse, A. [Universidade Federal de Santa Catarina (UFSC), Florianopolis, SC (Brazil); Iza, P. [Escuela Superior Politecnica del Litoral, Guayaquil Guaya (Ecuador); Cavasso Filho, R.L. [Universidade Federal do ABC (UFABC), Santo Andre, SP (Brazil); Lee, M.T.; Iga, I. [Universidade Federal de Sao Carlos (UFSCar), Sao Carlos, SP (Brazil)
2012-07-01
Full text: In this work we report an experimental study on photoabsorption of trimethyl phosphate (TMP) molecules in the vacuum-ultraviolet energy range. More specifically, absolute photoabsorption cross sections and photoionization yields are measured and reported in the (11.11-21.45) eV energy range. The photoionization and neutral-decay cross sections in absolute scale are also derived and reported. Details of our experimental setup and procedure for cross-section determination can be found in our previous work [1]. Essentially, the measurements were performed using a double-ion-chamber technique [2]. The experimental cross-section results are analyzed in comparison with PES measurements. Oscillator strengths sum rules over the extrapolated experimental data gives a value of 71.6 au for the static dipole polarizability of TMP, which is in excellent agreement with the value of 72.3 au reported in literature. In addition, the ionic dissociation in the same energy range has been studied by time-of-flight mass spectrometry [3]. The detected product cations are C{sub 3}H{sub 9}O{sub 4}P{sup +}, C{sub 3}H{sub 8}O{sub 4}P{sup +}, CH{sub 3}O{sub 4}P{sup +}, C{sub 2}H{sub 6}O{sub 3}P{sup +}, PO{sub 4}{sup +}, CH{sub 5}O{sub 2}P{sup +}, PO{sub 3}{sup +}, and CH{sub 3}{sup +}. The observed ionic branching ratios are converted in absolute scale by using the measured photoionization cross sections. The presence of two ionic metastable states corresponding to the C{sub 3}H{sub 9}O{sub 4}P{sup +} and CH{sub 3}O{sub 4}P{sup +} fragments are reported and their metastable ion mean lives are estimated in (152{+-}5) ns and (248{+-}30) ns. The results and discussion will be presented during the workshop. [1] M. G. P. Homem, P. Iza, L. S. Farenzena, R. L. Cavasso-Filho, M. T. Lee and I. Iga, J. Phys. B: At. Mol. Opt. Phys. 42, 235204 (2009). [2] J. A. R. Samson and Lifeng Yin, J. Opt. Soc. Am B 6, 2326 (1989). [3] F. Burmeister, L. H. Coutinho, R. R. T. Marinho, M. G. P. Homem, M. A. A. Morais, A. Mocellin, O. Bjorneholm, S. L. Sorensen, P. T. Fonseca, A. Lindgren and A. Naves de Brito, J. Electron Spectrosc. Relat. Phenom. 180, 6 (2010). (author)
International Nuclear Information System (INIS)
Homem, M.G.P.; Rosa, L.F.S.; Farenzena, L.S.; Hasse, A.; Iza, P.; Cavasso Filho, R.L.; Lee, M.T.; Iga, I.
2012-01-01
Full text: In this work we report an experimental study on photoabsorption of trimethyl phosphate (TMP) molecules in the vacuum-ultraviolet energy range. More specifically, absolute photoabsorption cross sections and photoionization yields are measured and reported in the (11.11-21.45) eV energy range. The photoionization and neutral-decay cross sections in absolute scale are also derived and reported. Details of our experimental setup and procedure for cross-section determination can be found in our previous work [1]. Essentially, the measurements were performed using a double-ion-chamber technique [2]. The experimental cross-section results are analyzed in comparison with PES measurements. Oscillator strengths sum rules over the extrapolated experimental data gives a value of 71.6 au for the static dipole polarizability of TMP, which is in excellent agreement with the value of 72.3 au reported in literature. In addition, the ionic dissociation in the same energy range has been studied by time-of-flight mass spectrometry [3]. The detected product cations are C 3 H 9 O 4 P + , C 3 H 8 O 4 P + , CH 3 O 4 P + , C 2 H 6 O 3 P + , PO 4 + , CH 5 O 2 P + , PO 3 + , and CH 3 + . The observed ionic branching ratios are converted in absolute scale by using the measured photoionization cross sections. The presence of two ionic metastable states corresponding to the C 3 H 9 O 4 P + and CH 3 O 4 P + fragments are reported and their metastable ion mean lives are estimated in (152±5) ns and (248±30) ns. The results and discussion will be presented during the workshop. [1] M. G. P. Homem, P. Iza, L. S. Farenzena, R. L. Cavasso-Filho, M. T. Lee and I. Iga, J. Phys. B: At. Mol. Opt. Phys. 42, 235204 (2009). [2] J. A. R. Samson and Lifeng Yin, J. Opt. Soc. Am B 6, 2326 (1989). [3] F. Burmeister, L. H. Coutinho, R. R. T. Marinho, M. G. P. Homem, M. A. A. Morais, A. Mocellin, O. Bjorneholm, S. L. Sorensen, P. T. Fonseca, A. Lindgren and A. Naves de Brito, J. Electron Spectrosc. Relat. Phenom. 180, 6 (2010). (author)
DEFF Research Database (Denmark)
Holland, D.M.P.; Shaw, D.A.; Stener, Mauro
2016-01-01
absorption bands due to excitation from the 1e00 or 6e0 orbitals. The interpretation of the experimental spectrum has been guided by transition energies and oscillator strengths, for Rydberg and valence states, calculated with the time-dependent version of density functional theory and with the coupled...... cluster linear response approach. The theoretical studies indicate that Rydberg/Rydberg and Rydberg/valence mixing is important....
Valence shell threshold photoelectron spectroscopy of the CHxCN (x = 0-2) and CNC radicals.
Garcia, Gustavo A; Krüger, Julia; Gans, Bérenger; Falvo, Cyril; Coudert, Laurent H; Loison, Jean-Christophe
2017-07-07
We present the photoelectron spectroscopy of four radical species, CH x CN (x = 0-2) and CNC, formed in a microwave discharge flow-tube reactor by consecutive H abstractions from CH 3 CN (CH x CN + F → CH x-1 CN + HF (x = 1-3)). The spectra were obtained combining tunable vacuum ultraviolet synchrotron radiation with double imaging electron/ion coincidence techniques, which yielded mass-selected threshold photoelectron spectra. The results obtained for H 2 CCN complement existing ones while for the other radicals the data represent the first observation of their (single-photon) ionizing transitions. In the case of H 2 CCN, Franck-Condon calculations have been performed in order to assign the vibrational structure of the X + 1 A 1 ←X 2 B 1 ionizing transition. A similar treatment for the HCCN, CCN, and CNC radicals appeared to be more complicated mainly because a Renner-Teller effect strongly affects the vibrational levels of the ground electronic state of the HCCN + , CCN, and CNC species. Nevertheless, the first adiabatic ionization energies of these radicals are reported and compared to our ab initio calculated values, leading to new values for enthalpies of formation (Δ f H 298 0 (HCCN + (X 2 A ' ))=1517±12kJmol -1 ,Δ f H 298 0 (CCN(X 2 Π))=682±13kJmol -1 , and Δ f H 298 0 (CNC(X 2 Πg))=676±12kJmol -1 ), which are of fundamental importance for astrochemistry.
Falcinelli, Stefano; Vecchiocattivi, Franco; Alagia, Michele; Schio, Luca; Richter, Robert; Stranges, Stefano; Catone, Daniele; Arruda, Manuela S.; Mendes, Luiz A. V.; Palazzetti, Federico; Aquilanti, Vincenzo; Pirani, Fernando
2018-03-01
Propylene oxide, a favorite target of experimental and theoretical studies of circular dichroism, was recently discovered in interstellar space, further amplifying the attention to its role in the current debate on protobiological homochirality. In the present work, a photoelectron-photoion-photoion coincidence technique, using an ion-imaging detector and tunable synchrotron radiation in the 18.0-37.0 eV energy range, permits us (i) to observe six double ionization fragmentation channels, their relative yields being accounted for about two-thirds by the couple (C2H4+, CH2O+) and one-fifth by (C2H3+, CH3O+); (ii) to measure thresholds for their openings as a function of photon energy; and (iii) to unravel a pronounced bimodality for a kinetic-energy-released distribution, fingerprint of competitive non-adiabatic mechanisms.
Kori, Hiroshi; Kiss, István Z.; Jain, Swati; Hudson, John L.
2018-04-01
Experiments and supporting theoretical analysis are presented to describe the synchronization patterns that can be observed with a population of globally coupled electrochemical oscillators close to a homoclinic, saddle-loop bifurcation, where the coupling is repulsive in the electrode potential. While attractive coupling generates phase clusters and desynchronized states, repulsive coupling results in synchronized oscillations. The experiments are interpreted with a phenomenological model that captures the waveform of the oscillations (exponential increase) followed by a refractory period. The globally coupled autocatalytic integrate-and-fire model predicts the development of partially synchronized states that occur through attracting heteroclinic cycles between out-of-phase two-cluster states. Similar behavior can be expected in many other systems where the oscillations occur close to a saddle-loop bifurcation, e.g., with Morris-Lecar neurons.
Palacios, M.; Bowen, P.; Kappl, M.; Butt, H. J.; Stuer, M.; Pecharromán, C.; Aschauer, U.; Puertas, F.
2012-01-01
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 atomi...
Exact results for the many-body problem in one dimension with repulsive delta-function interaction
International Nuclear Information System (INIS)
Yang, C.N.
1983-01-01
The repulsive δ interaction problem in one dimension for N particles is reduced, through the use of Bethe's hypothesis, to an eigenvalue problem of matrices of the same sizes as the irreducible representations R of the permutation group S/sub N/. For some R's this eigenvalue problem itself is solved by a second use of Bethe's hypothesis, in a generalized form. In particular, the ground-state problem of spin-1/2 fermions is reduced to a generalized Fredholm equation
International Nuclear Information System (INIS)
Erdinc, Ahmet; Canko, Osman; Keskin, Mustafa
2006-01-01
We have studied the antiferromagnetic Blume-Emery-Griffiths model with the repulsive biquadratic coupling in an external magnetic field using the lowest approximation of the cluster variation method which is identical to the mean-field approximation. First, we have investigated the thermal variations of the sublattice magnetizations and obtained four different main topological types. Then, we have calculated the phase diagrams and five main different phase diagram topologies are found. Finally, the discussion and comparison of the phase diagrams are made
Energy Technology Data Exchange (ETDEWEB)
Erdinc, Ahmet [Department of Physics, Erciyes University, 38039 Kayseri (Turkey); Canko, Osman [Department of Physics, Erciyes University, 38039 Kayseri (Turkey); Keskin, Mustafa [Department of Physics, Erciyes University, 38039 Kayseri (Turkey)]. E-mail: keskin@erciyes.edu.tr
2006-06-15
We have studied the antiferromagnetic Blume-Emery-Griffiths model with the repulsive biquadratic coupling in an external magnetic field using the lowest approximation of the cluster variation method which is identical to the mean-field approximation. First, we have investigated the thermal variations of the sublattice magnetizations and obtained four different main topological types. Then, we have calculated the phase diagrams and five main different phase diagram topologies are found. Finally, the discussion and comparison of the phase diagrams are made.
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.
Study of a model Fermi liquid interacting via a hard-core repulsive potential and an attractive tail
International Nuclear Information System (INIS)
Ng, Tai Kai; Singwi, K.S.
1986-02-01
In this paper we present an extensive microscopic study of the collective and single-particle properties of a model Fermi liquid whose particles interact via a repulsive hard-core potential and an attractive tail. The model system is intended to simulate liquid 3 He. The study is based on an approximate scheme of Singwi, Tosi, Land and Sjoelander (STLS) which was devised to treat correlations in Coulomb Fermi liquids. The primary aim of this study is to learn whether the model system is capable of reproducing some of the salient features observed in normal liquid 3 He, and about the role of the repulsive and attractive parts of the potential. We have calculated the Landau parameters F 0 /sup s/ and F 0 /sup a/ and their variation with pressure, the wave number and pressure dependence of the spin-symmetric and spin-anti-symmetric polarization potentials, pressure dependence of the dispersion of the zero sound, the static structure factors and the quasiparticle mass. Although we make no quantitative claims when comparing our calculations with experiments in real liquid 3 He, we do conclude that our model system within the framework of the STLS scheme can account qualitatively for the latter. Besides, since the theory is microscopic in nature and is parameter free, it has enabled us to understand better the role of the repulsive and the attractive parts of the bare potential in determining the properties of liquid 3 He. 27 figs., 2 tabs
International Nuclear Information System (INIS)
Mieck, B.
2007-01-01
We consider bosonic atoms with a repulsive contact interaction in a trap potential for a Bose-Einstein condensation (BEC) and additionally include a random potential. The ensemble averages for two models of static (I) and dynamic (II) disorder are performed and investigated in parallel. The bosonic many body systems of the two disorder models are represented by coherent state path integrals on the Keldysh time contour which allow exact ensemble averages for zero and finite temperatures. These ensemble averages of coherent state path integrals therefore present alternatives to replica field theories or super-symmetric averaging techniques. Hubbard-Stratonovich transformations (HST) lead to two corresponding self-energies for the hermitian repulsive interaction and for the non-hermitian disorder-interaction. The self-energy of the repulsive interaction is absorbed by a shift into the disorder-self-energy which comprises as an element of a larger symplectic Lie algebra sp(4M) the self-energy of the repulsive interaction as a subalgebra (which is equivalent to the direct product of M x sp(2); 'M' is the number of discrete time intervals of the disorder-self-energy in the generating function). After removal of the remaining Gaussian integral for the self-energy of the repulsive interaction, the first order variations of the coherent state path integrals result in the exact mean field or saddle point equations, solely depending on the disorder-self-energy matrix. These equations can be solved by continued fractions and are reminiscent to the 'Nambu-Gorkov' Green function formalism in superconductivity because anomalous terms or pair condensates of the bosonic atoms are also included into the selfenergies. The derived mean field equations of the models with static (I) and dynamic (II) disorder are particularly applicable for BEC in d=3 spatial dimensions because of the singularity of the density of states at vanishing wavevector. However, one usually starts out from
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.
Fan, Xueping; Labrador, Juan Pablo; Hing, Huey; Bashaw, Greg J
2003-09-25
Drosophila Roundabout (Robo) is the founding member of a conserved family of repulsive axon guidance receptors that respond to secreted Slit proteins. Here we present evidence that the SH3-SH2 adaptor protein Dreadlocks (Dock), the p21-activated serine-threonine kinase (Pak), and the Rac1/Rac2/Mtl small GTPases can function during Robo repulsion. Loss-of-function and genetic interaction experiments suggest that limiting the function of Dock, Pak, or Rac partially disrupts Robo repulsion. In addition, Dock can directly bind to Robo's cytoplasmic domain, and the association of Dock and Robo is enhanced by stimulation with Slit. Furthermore, Slit stimulation can recruit a complex of Dock and Pak to the Robo receptor and trigger an increase in Rac1 activity. These results provide a direct physical link between the Robo receptor and an important cytoskeletal regulatory protein complex and suggest that Rac can function in both attractive and repulsive axon guidance.
Tuning cell adhesion by direct nanostructuring silicon into cell repulsive/adhesive patterns
International Nuclear Information System (INIS)
Premnath, Priyatha; Tavangar, Amirhossein; Tan, Bo; Venkatakrishnan, Krishnan
2015-01-01
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
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
Energy Technology Data Exchange (ETDEWEB)
Poater, Jordi; Cases, Montserrat; Fradera, Xavier; Duran, Miquel; Sola, Miquel
2003-10-15
The electron-pair density distributions of a series of 25 Fischer carbene complexes of the type (CO){sub 5}Cr=C(X)R (X=H, OH, OCH{sub 3}, NH{sub 2}, NHCH{sub 3} and R=H, CH{sub 3}, CH=CH{sub 2}, Ph, C-CH) are analyzed using the Atoms in Molecules theory. Localization and delocalization indices are used to characterize the electron pairing taking place in the Cr=C---X moiety in these complexes. Electron delocalization between the Cr and C atoms and between the C atom and the X group are related to the {pi}-donor strength of the X group and the degree of back-donation between the chromium pentacarbonyl and the carbene fragments. The results obtained with the Atoms in Molecules theory complement those obtained in a previous study by means of energy and charge decomposition analyses. Electron delocalization between the Cr atom and the X group is consistent with the hypothesis of a weak 3-center 4-electron bonding interaction in the Cr=C-X group of atoms. Except for X=H, {delta}(Cr,X) increases with the decrease of the {pi}-donor character of the X group.
International Nuclear Information System (INIS)
Snowman, Daniel P.
2009-01-01
Phase diagrams have been produced and critical exponents calculated for a Blume-Emery-Griffiths system with competing biquadratic and crystal-field interactions with uniform ferromagnetic bilinear interactions. This competition directly effects the clustering and density of nonmagnetic impurities. These results have been produced using renormalization-group methods with a hierarchical lattice. A series of planes of constant, repulsive biquadratic coupling have been probed while varying the temperature and concentration of annealed vacancies in the system. The sinks have been analyzed and interpreted, and critical exponents calculated for the higher order transitions.
Czech Academy of Sciences Publication Activity Database
Musílková, Jana; Kotelnikov, Ilya; Novotná, Katarína; Pop-Georgievski, Ognen; Rypáček, František; Bačáková, Lucie; Proks, Vladimír
2015-01-01
Roč. 26, č. 11 (2015), s. 253 ISSN 0957-4530 R&D Projects: GA ČR(CZ) GAP108/11/1857; GA ČR(CZ) GAP108/12/1168; GA MŠk(CZ) EE2.3.30.0029; GA MŠk(CZ) ED1.1.00/02.0109 Institutional support: RVO:67985823 ; RVO:61389013 Keywords : protein repulsive surface * cell adhesion * RGD * endothelial cells Subject RIV: EI - Biotechnology ; Bionics; CD - Macromolecular Chemistry (UMCH-V) Impact factor: 2.272, year: 2015
International Nuclear Information System (INIS)
Martin, D.W.; Gregor, R.W.; Jordan, R.M.; Siska, P.E.
1978-01-01
Elastic scattering angular distributions of He* (2 1 S) with Ar, Kr, and Xe measured in crossed atomic beams at collision energies from 0.4--2.8 kcal/mole are analyzed using a physically motivated optical potential model. The resulting potentials show some features expected on the basis of the analogous Li--rare gas potentials: monotonically increasing van der Waals well depths epsilon in the sequence Ar, Kr, Xe, and nearly constant well position r/sub m/. However, structure occurs in the repulsive parts of the potentials in the form of a local slope maximum (force minimum) at low positive potential energy, as suggested by other studies. The potential energy at the slope maximum decreases monotonically in the Ar, Kr, Xe sequence, while its position increases monotonically. The slope maximum is manifested in the angular distributions through the appearance of rainbow scattering peaks for Ar and Kr at angles well removed from those at which attractive rainbows are expected, with both repulsive and attractive rainbows evident in the same distribution. The resonance widths are constrained to be simple exponentials. Table I contains all potential parameters derived. Reasonably good agreement is obtained between measured total ionization cross sections and quenching rate constants and those calculated from the optical potentials
Bai, Dong; Ren, Zhongzhou
2018-05-01
We study the effects of repulsive four-body interactions of α particles on nuclear α -particle condensates in heavy self-conjugate nuclei using a semianalytic approach, and find that the repulsive four-body interactions could decrease the critical number of α particles, beyond which quasistable α -particle condensate states can no longer exist, even if these four-body interactions make only tiny contributions to the total energy of the Hoyle-like state of 16O. Explicitly, we study eight benchmark parameter sets, and find that the critical number Ncr decreases by |Δ Ncr|˜1 -4 from Ncr˜11 with vanishing four-body interactions. We also discuss the effects of four-body interactions on energies and radii of α -particle condensates. Our study can be useful for future experiments to study α -particle condensates in heavy self-conjugate nuclei. Also, the experimental determination of Ncr will eventually help establish a better understanding on the α -particle interactions, especially the four-body interactions.
International Nuclear Information System (INIS)
Umino, Satoru; Takahashi, Hideaki; Morita, Akihiro
2016-01-01
In a recent work, we developed a method [H. Takahashi et al., J. Chem. Phys. 143, 084104 (2015)] referred to as exchange-core function (ECF) approach, to compute exchange repulsion E ex between solute and solvent in the framework of the quantum mechanical (QM)/molecular mechanical (MM) method. The ECF, represented with a Slater function, plays an essential role in determining E ex on the basis of the overlap model. In the work of Takahashi et al. [J. Chem. Phys. 143, 084104 (2015)], it was demonstrated that our approach is successful in computing the hydrogen bond energies of minimal QM/MM systems including a cationic QM solute. We provide in this paper the extension of the ECF approach to the free energy calculation in condensed phase QM/MM systems by combining the ECF and the QM/MM-ER approach [H. Takahashi et al., J. Chem. Phys. 121, 3989 (2004)]. By virtue of the theory of solutions in energy representation, the free energy contribution δμ ex from the exchange repulsion was naturally formulated. We found that the ECF approach in combination with QM/MM-ER gives a substantial improvement on the calculation of the hydration free energy of a hydronium ion. This can be attributed to the fact that the ECF reasonably realizes the contraction of the electron density of the cation due to the deficit of an electron.
Energy Technology Data Exchange (ETDEWEB)
Umino, Satoru; Takahashi, Hideaki, E-mail: hideaki@m.tohoku.ac.jp; Morita, Akihiro [Department of Chemistry, Graduate School of Science, Tohoku University, Sendai, Miyagi 980-8578 (Japan)
2016-08-28
In a recent work, we developed a method [H. Takahashi et al., J. Chem. Phys. 143, 084104 (2015)] referred to as exchange-core function (ECF) approach, to compute exchange repulsion E{sub ex} between solute and solvent in the framework of the quantum mechanical (QM)/molecular mechanical (MM) method. The ECF, represented with a Slater function, plays an essential role in determining E{sub ex} on the basis of the overlap model. In the work of Takahashi et al. [J. Chem. Phys. 143, 084104 (2015)], it was demonstrated that our approach is successful in computing the hydrogen bond energies of minimal QM/MM systems including a cationic QM solute. We provide in this paper the extension of the ECF approach to the free energy calculation in condensed phase QM/MM systems by combining the ECF and the QM/MM-ER approach [H. Takahashi et al., J. Chem. Phys. 121, 3989 (2004)]. By virtue of the theory of solutions in energy representation, the free energy contribution δμ{sub ex} from the exchange repulsion was naturally formulated. We found that the ECF approach in combination with QM/MM-ER gives a substantial improvement on the calculation of the hydration free energy of a hydronium ion. This can be attributed to the fact that the ECF reasonably realizes the contraction of the electron density of the cation due to the deficit of an electron.
Cobo-Lopez, Sergio; Saeed Bahramy, Mohammad; Arita, Ryotaro; Akbari, Alireza; Eremin, Ilya
2018-04-01
We develop the realistic minimal electronic model for recently discovered BiS2 superconductors including the spin–orbit (SO) coupling based on the first-principles band structure calculations. Due to strong SO coupling, characteristic for the Bi-based systems, the tight-binding low-energy model necessarily includes p x , p y , and p z orbitals. We analyze a potential Cooper-pairing instability from purely repulsive interaction for the moderate electronic correlations using the so-called leading angular harmonics approximation. For small and intermediate doping concentrations we find the dominant instabilities to be {d}{x2-{y}2}-wave, and s ±-wave symmetries, respectively. At the same time, in the absence of the sizable spin fluctuations the intra and interband Coulomb repulsions are of the same strength, which yield the strongly anisotropic behavior of the superconducting gaps on the Fermi surface. This agrees with recent angle resolved photoemission spectroscopy findings. In addition, we find that the Fermi surface topology for BiS2 layered systems at large electron doping can resemble the doped iron-based pnictide superconductors with electron and hole Fermi surfaces maintaining sufficient nesting between them. This could provide further boost to increase T c in these systems.
Yang, Long; Bashaw, Greg J
2006-11-22
Son of sevenless (Sos) is a dual specificity guanine nucleotide exchange factor (GEF) that regulates both Ras and Rho family GTPases and thus is uniquely poised to integrate signals that affect both gene expression and cytoskeletal reorganization. Here, using genetics, biochemistry, and cell biology, we demonstrate that Sos is recruited to the plasma membrane, where it forms a ternary complex with the Roundabout receptor and the SH3-SH2 adaptor protein Dreadlocks (Dock) to regulate Rac-dependent cytoskeletal rearrangement in response to the Slit ligand. Intriguingly, the Ras and Rac-GEF activities of Sos can be uncoupled during Robo-mediated axon repulsion; Sos axon guidance function depends on its Rac-GEF activity, but not its Ras-GEF activity. These results provide in vivo evidence that the Ras and RhoGEF domains of Sos are separable signaling modules and support a model in which Robo recruits Sos to the membrane via Dock to activate Rac during midline repulsion.
Saitow, Ken-ichi; Sasaki, Jungo
2005-03-08
The short-range structure of supercritical methanol (CH(3)OH) is investigated by measuring the spontaneous Raman spectra of the C-O stretching mode. The spectra are obtained at a reduced temperature, T(r)=T/T(c)=1.02 (522.9 K), which permits the neat fluid to be studied isothermally as a function of density. As the density increases, the spectral peaks shift toward the lower energy side and the spectra broaden. In the supercritical region, the amount of shifting shows nonlinear density dependence and the width becomes anomalously large. We use the perturbed hard-sphere model to analyze these density dependencies along the vibrational coordinate. The amount of shifting is decomposed into attractive and repulsive components, and the changes in attractive and repulsive energies are evaluated as functions of density and packing fraction, both of which are continuously varied by a factor of 120. Here we show that the shift amount consists principally of the attractive component at all densities, since the attractive energy is about eight times the repulsive energy. The density dependence of the widths is analyzed by calculating homogeneous and inhomogeneous widths as a function of density. The results show that, although vibrational dephasing and density inhomogeneity contribute similarly to the width at low and middle densities, at high density the main contributor turns out to be the vibrational dephasing. We estimate the local density enhancements of supercritical CH(3)OH as function of bulk density by two methods. The results of these analyses show common features, and both the estimated local density enhancements of CH(3)OH are considerably larger than the local density enhancements of simple fluids, i.e., those having nonhydrogen bonding. It is revealed that the local density of supercritical CH(3)OH is 40%-60% greater than the local densities of the simple fluids. We also estimate the local density fluctuation using the obtained values of attractive shift
Anders, N; Fernö, A; Humborstad, O-B; Løkkeborg, S; Rieucau, G; Utne-Palm, A C
2017-12-01
The present study tested whether the presence of already retained fishes inside baited fish pots acted as a social attraction and affected the entrance probability of Atlantic cod Gadus morhua in a fjord in northern Norway. Video analysis revealed that the probability of an entrance initially increased with the presence of low numbers of fishes inside the pot, but subsequently decreased at a critical number of caught fishes. The critical number was dependent on the size of the G. morhua attempting to enter. This demonstrates that social attraction and repulsion play a role in G. morhua pot fishing and has important implications for the capture efficiency of fisheries executed with pots. © 2017 The Fisheries Society of the British Isles.
Guo, Yujin; Zeng, Xiaoyu; Zhou, Huan-Song
2018-01-01
We consider a nonlinear Schrödinger system arising in a two-component Bose-Einstein condensate (BEC) with attractive intraspecies interactions and repulsive interspecies interactions in R2. We get ground states of this system by solving a constrained minimization problem. For some kinds of trapping potentials, we prove that the minimization problem has a minimizer if and only if the attractive interaction strength ai (i = 1 , 2) of each component of the BEC system is strictly less than a threshold a*. Furthermore, as (a1 ,a2) ↗ (a* ,a*), the asymptotical behavior for the minimizers of the minimization problem is discussed. Our results show that each component of the BEC system concentrates at a global minimum of the associated trapping potential.
Energy Technology Data Exchange (ETDEWEB)
Horn, Paul R., E-mail: prhorn@berkeley.edu; Mao, Yuezhi; Head-Gordon, Martin, E-mail: mhg@cchem.berkeley.edu [Kenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, California 94720, USA and Chemical Sciences Division Lawrence Berkeley National Laboratory Berkeley, California 94720 (United States)
2016-03-21
In energy decomposition analysis of Kohn-Sham density functional theory calculations, the so-called frozen (or pre-polarization) interaction energy contains contributions from permanent electrostatics, dispersion, and Pauli repulsion. The standard classical approach to separate them suffers from several well-known limitations. We introduce an alternative scheme that employs valid antisymmetric electronic wavefunctions throughout and is based on the identification of individual fragment contributions to the initial supersystem wavefunction as determined by an energetic optimality criterion. The density deformations identified with individual fragments upon formation of the initial supersystem wavefunction are analyzed along with the distance dependence of the new and classical terms for test cases that include the neon dimer, ammonia borane, water-Na{sup +}, water-Cl{sup −}, and the naphthalene dimer.
Liu, Yuemin; Liu, Yucheng; Murru, Siva; Tzeng, Nianfeng; Srivastava, Radhey S.
2015-10-01
In this study, repulsive π-π interactions within iron azodioxide complex Fe[Ph(O)NN(O)Ph]3 were quantum mechanically characterized using DFT, MP2 and CCSD(T) methods. Flexibility of six phenyl moieties in this complex structure was also investigated by structural optimization approach using the DFT methods. Our MP2 and CCSD(T) calculations of the closest pair provided interaction energy of 6.62 and 8.29 kcal/mol respectively, which indicate a strongest repulsion among these intra-molecular π-π interactions. Interaction energy of the particular π-π pair calculated from 24 hybrid DFT methods ranges from 4.56 kcal/mol from BHandH method to 15.15 kcal/mol from O3LYP method. Cares should be exercised when interpreting interaction energy and geometry optimization from DFT simulation of systems containing π-π interaction. Comparison between the DFT results and the benchmark CCSD(T) results shows that the DFT calculations of π-π interaction are reasonable but still need to be interpreted with caution. Furthermore, MP2 interaction energy of -44.69 kcal/mol between two substituted π systems/phenyl rings Ph(O)N-moieties suggested that above energetically unfavorable π-π interaction can be compensated by the covalent bond N-N in a single ligand Ph(O)NN(O)Ph, which allows for a reasonable stability across the complex molecules. Optimizations of the entire complex molecule using B3LYP and M06HF methods produced a large variation of π-π distances and orientations, which implied that the complex molecule may perform catalysis at room temperature.
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.
Ren, Ji-Chang; Wang, Zhigang; Zhang, Rui-Qin; Ding, Zejun; Van Hove, Michel A
2015-11-11
It is well known that the effect of Coulomb on-site repulsion can significantly alter the physical properties of the systems that contain localized d and/or f electrons. However, little attention has been paid to the Coulomb on-site repulsion between localized p electrons. In this study, we demonstrated that Coulomb on-site repulsion between localized pz electrons also plays an important role in graphene embedded with line defects. It is shown that the magnetism of the system largely depends on the choice of the effective Coulomb on-site parameter Ueff. Ueff at the edges of the defect enhances the exchange splitting, which increases the magnetic moment and stabilizes a ferromagnetic state of the system. In contrast, Ueff at the center of the defect weakens the spin polarization of the system. The behavior of the magnetism is explained with the Stoner criterion and the charge accumulation at the edges of the defect. Based on the linear response approach, we estimate reasonable values of Ueff to be 2.55 eV (2.3 eV) at the center (edges) of the defects. More importantly, using a DFT+U+J method, we find that exchange interactions between localized p electrons also play an important role in the spin polarization of the system. These results imply that Coulomb on-site repulsion is necessary to describe the strong interaction between localized pz electrons of carbon related materials.
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
Kajiya, Daisuke; Saitow, Ken-ichi
2013-08-07
Carbonyl compounds are solutes that are highly soluble in supercritical CO2 (scCO2). Their solubility governs the efficiency of chemical reactions, and is significantly increased by changing a chromophore. To effectively use scCO2 as solvent, it is crucial to understand the high solubility of carbonyl compounds, the solvation structure, and the solute-solvent intermolecular interactions. We report Raman spectroscopic data, for three prototypical ketones dissolved in scCO2, and four theoretical analyses. The vibrational Raman spectra of the C=O stretching modes of ketones (acetone, acetophenone, and benzophenone) were measured in scCO2 along the reduced temperature Tr = T∕Tc = 1.02 isotherm as a function of the reduced density ρr = ρ∕ρc in the range 0.05-1.5. The peak frequencies of the C=O stretching modes shifted toward lower energies as the fluid density increased. The density dependence was analyzed by using perturbed hard-sphere theory, and the shift was decomposed into attractive and repulsive energy components. The attractive energy between the ketones and CO2 was up to nine times higher than the repulsive energy, and its magnitude increased in the following order: acetone attractive energy and optimized the relative configuration between each solute and CO2. According to theoretical calculations for the dispersion energy, the dipole-induced-dipole interaction energy, and the frequency shift due to their interactions, the experimentally determined attractive energy differences in the three solutes were attributed to the dispersion energies that depended on a chromophore attached to the carbonyl groups. It was found that the major intermolecular interaction with the attractive shift varied from dipole-induced dipole to dispersion depending on the chromophore in the ketones in scCO2. As the common conclusion for the Raman spectral measurements and the four theoretical calculations, solute polarizability, modified by the chromophore, was at the core of
Directory of Open Access Journals (Sweden)
Christoph M Ernst
2009-11-01
Full Text Available Many bacterial pathogens achieve resistance to defensin-like cationic antimicrobial peptides (CAMPs by the multiple peptide resistance factor (MprF protein. MprF plays a crucial role in Staphylococcus aureus virulence and it is involved in resistance to the CAMP-like antibiotic daptomycin. MprF is a large membrane protein that modifies the anionic phospholipid phosphatidylglycerol with l-lysine, thereby diminishing the bacterial affinity for CAMPs. Its widespread occurrence recommends MprF as a target for novel antimicrobials, although the mode of action of MprF has remained incompletely understood. We demonstrate that the hydrophilic C-terminal domain and six of the fourteen proposed trans-membrane segments of MprF are sufficient for full-level lysyl-phosphatidylglycerol (Lys-PG production and that several conserved amino acid positions in MprF are indispensable for Lys-PG production. Notably, Lys-PG production did not lead to efficient CAMP resistance and most of the Lys-PG remained in the inner leaflet of the cytoplasmic membrane when the large N-terminal hydrophobic domain of MprF was absent, indicating a crucial role of this protein part. The N-terminal domain alone did not confer CAMP resistance or repulsion of the cationic test protein cytochrome c. However, when the N-terminal domain was coexpressed with the Lys-PG synthase domain either in one protein or as two separate proteins, full-level CAMP resistance was achieved. Moreover, only coexpression of the two domains led to efficient Lys-PG translocation to the outer leaflet of the membrane and to full-level cytochrome c repulsion, indicating that the N-terminal domain facilitates the flipping of Lys-PG. Thus, MprF represents a new class of lipid-biosynthetic enzymes with two separable functional domains that synthesize Lys-PG and facilitate Lys-PG translocation. Our study unravels crucial details on the molecular basis of an important bacterial immune evasion mechanism and it may help
Electron pairing in dilute liquid metal-metal halide solutions
Energy Technology Data Exchange (ETDEWEB)
Selloni, A.; Car, R.; Parrinello, M.; Carnevali, P.
1987-09-10
Spin density functional theory is used to describe the interaction between solvated electrons in KCl in the high dilution limit. In agreement with recent calculations based on the path integral method our results for antiparallel spin predict a strong tendency to form localized bielectronic complexes. At variance with numerical path integral, our method can efficiently treat the case of parallel spins. For this case we find that electrons repel each other and localize into separate F-center-like states.
Spectra of electron pair under harmonic and Debye potential
Energy Technology Data Exchange (ETDEWEB)
Munjal, D. [Department of Physics and Astrophysics, University of Delhi (India); Department of Physics, Swami Shraddhanand College, University of Delhi (India); Prasad, V. [Department of Physics, Swami Shraddhanand College, University of Delhi (India)
2017-02-15
Two electron systems confined by harmonic potential is known as harmonium. Such a system has been studied for many reasons in the literature. In this work we study harmonium under Debye potential. We use higher order finite difference method for the solution of Schrodinger equation. Complete energy spectrum of harmonium and harmonium under Debye potential is studied. Debye screening length shows considerable effect on the energy levels and the radial matrix elements. The results are analysed in the light of existing results and the comparison with available results shows remarkable agreement. (copyright 2017 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)
Magnetism and electron pairing in high-Tc superconductors
Tsang, T.
1990-01-01
Correlated wave functions are used for YBa2Cu3O(7-y) where epsilon(d)-epsilon(p) is about 0 for Cu3d- and 02p-electrons. The electrons are delocalized (metallic) for y less than 0.5 with weak and temperature-independent paramagnetism. In contrast, the systems are conventional antiferromagnetic insulators for y greater than 0.6 with a narrow y between 0.5 and 0.6 transition region. These results are in agreement with magnetic and neutron diffraction data.
Singh, Jalim; Jose, Prasanth
Results of molecular dynamics simulations of a system of Kremer and Grest linear polymer melts are presented at moderate and high number density. A detailed study of molecular pair distribution function shows that potential of mean force between the molecules has form of Gaussian with an attractive tail at number density ρ = 0.85 (in Lennard-Jones units), which is due to the dominating attractive interactions from temperature T = 0.7. This system shows gelation assisted glass transition, which is interpreted from peaks of molecular structure factor at small wave-numbers. At low temperature, this system phase separate to form dense domains whose local density is high; these domains show many dynamical features of glass transition in monomer and molecular level of relaxation indicating glass transition is assisted by gelation in this system. In the same system, at ρ = 1.0, repulsive interactions dominate, structure does not change even at low temperatures; the system exhibits dynamic heterogeneity and known to undergo glass transition. In this work, we compare and contrast the structure and dynamics of the system near its glass transition. Also, we computed correlation length of systems from the peak value of four-point structural dynamic susceptibility. HPC facility at IIT Mandi.
Mirzaeinia, Ali; Feyzi, Farzaneh; Hashemianzadeh, Seyed Majid
2017-12-07
Simple and accurate expressions are presented for the equation of state (EOS) and absolute Helmholtz free energy of a system composed of simple atomic particles interacting through the repulsive Lennard-Jones potential model in the fluid and solid phases. The introduced EOS has 17 and 22 coefficients for fluid and solid phases, respectively, which are regressed to the Monte Carlo (MC) simulation data over the reduced temperature range of 0.6≤T * ≤6.0 and the packing fraction range of 0.1 ≤ η ≤ 0.72. The average absolute relative percent deviation in fitting the EOS parameters to the MC data is 0.06 and 0.14 for the fluid and solid phases, respectively. The thermodynamic integration method is used to calculate the free energy using the MC simulation results. The Helmholtz free energy of the ideal gas is employed as the reference state for the fluid phase. For the solid phase, the values of the free energy at the reduced density equivalent to the close-packed of a hard sphere are used as the reference state. To check the validity of the predicted values of the Helmholtz free energy, the Widom particle insertion method and the Einstein crystal technique of Frenkel and Ladd are employed. The results obtained from the MC simulation approaches are well agreed to the EOS results, which show that the proposed model can reliably be utilized in the framework of thermodynamic theories.
International Nuclear Information System (INIS)
Perthame, Benoît; Tang, Min; Vauchelet, Nicolas; Schmeiser, Christian
2011-01-01
How can repulsive and attractive forces, acting on a conservative system, create stable travelling 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 modelling work, where we have shown numerically that branching patterns arise for this system and we have analysed 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 analyse steady states. Secondly we analyse travelling waves when neglecting the degradation coefficient of the chemo-repellent; the unique wave speed appears through a singularity cancellation which is the main theoretical difficulty. This shows that in different situations the cell density takes the shape of a plateau. The existence of steady states and travelling plateaus are a symptom of how rich the system is and why branching instabilities can occur. Numerical tests show that large plateaus may split into smaller ones, which remain stable
Val'kov, V. V.; Dzebisashvili, D. M.; Korovushkin, M. M.; Barabanov, A. F.
2018-06-01
Taking into account the real crystalline structure of the CuO_2 plane and the strong spin-fermion coupling, we study the influence of the intersite Coulomb repulsion between holes on the Cooper instability of the spin-polaron quasiparticles in cuprate superconductors. The analysis shows that only the superconducting d-wave pairing is implemented in the whole region of doping, whereas the solutions of the self-consistent equations for the s-wave pairing are absent. It is shown that intersite Coulomb interaction V_1 between the holes located at the nearest oxygen ions does not affect the d-wave pairing, because its Fourier transform V_q vanishes in the kernel of the corresponding integral equation. The intersite Coulomb interaction V_2 of quasiparticles located at the next-nearest oxygen ions does not vanish in the integral equations, however, but it is also shown that the d-wave pairing is robust toward this interaction for physically reasonable values of V_2.
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.
Energy Technology Data Exchange (ETDEWEB)
Temizer, Umuet [Department of Physics, Bozok University, 66100 Yozgat (Turkey); Kantar, Ersin [Institute of Science, Erciyes University, 38039 Kayseri (Turkey); Keskin, Mustafa [Department of Physics, Erciyes University, 38039 Kayseri (Turkey)], E-mail: keskin@erciyes.edu.tr; Canko, Osman [Department of Physics, Erciyes University, 38039 Kayseri (Turkey)
2008-06-15
We study, within a mean-field approach, the stationary states of the kinetic Blume-Emery-Griffiths model with repulsive biquadratic coupling under the presence of a time-varying (sinusoidal) magnetic field. We employ the Glauber-type stochastic dynamics to construct set of dynamic equations of motion. The behavior of the time dependence of the order parameters and the behavior of the average order parameters in a period, which is also called the dynamic order parameters, as functions of the reduced temperature are investigated. The dynamic phase transition points are calculated and phase diagrams are presented in the reduced magnetic field amplitude and reduced temperature plane. The dynamical transition from one regime to the other can be of first- or second order depending on the region in the phase diagram. According to the values of the crystal field interaction or single-ion anisotropy constant and biquadratic exchange constant, we find 20 fundamental types of phase diagrams which exhibit many dynamic critical points, such as tricritical points, zero-temperature critical points, double critical end points, critical end point, triple point and multicritical point. Moreover, besides a disordered and ordered phases, seven coexistence phase regions exist in the system.
Leclercq, Loïc; Bauduin, Pierre; Nardello-Rataj, Véronique
2017-04-11
In aqueous solution, dimethyldi-n-octylammonium chloride, [DiC 8 ][Cl], spontaneously forms dimers at low concentrations (1-10 mM) to decrease the strength of the hydrophobic-water contact. Dimers represent ideal building blocks for the abrupt edification of vesicles at 10 mM. These vesicles are fully characterized by dynamic and static light scattering, self-diffusion nuclear magnetic resonance, and freeze-fracture transmission electron microscopy. An increase in concentration leads to electrostatic repulsion between vesicles that explode into small micelles at 30 mM. These transitions are detected by means of surface tension, conductivity, and solubility of hydrophobic solutes as well as by isothermal titration microcalorimetry. These unusual supramolecular transitions emerge from the surfactant chemical structure that combines two contradictory features: (i) the double-chain structure tending to form low planar aggregates with low water solubility and (ii) the relatively short chains giving high hydrophilicity. The well-balanced hydrophilic-hydrophobic character of [DiC 8 ][Cl] is then believed to be at the origin of the unusual supramolecular sequence offering new opportunities for drug delivery systems.
BmRobo1a and BmRobo1b control axon repulsion in the silkworm Bombyx mori.
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. Copyright © 2015 Elsevier B.V. All rights reserved.
Han, Kuk-Il; Kim, Do-Hwi; Choi, Jun-Hyuk; Kim, Tae-Kuk
2018-04-20
Treatments for detection by infrared (IR) signals are higher than for other signals such as radar or sonar because an object detected by the IR sensor cannot easily recognize its detection status. Recently, research for actively reducing IR signal has been conducted to control the IR signal by adjusting the surface temperature of the object. In this paper, we propose an active IR stealth algorithm to synchronize IR signals from the object and the background around the object. The proposed method includes the repulsive particle swarm optimization statistical optimization algorithm to estimate the IR stealth surface temperature, which will result in a synchronization between the IR signals from the object and the surrounding background by setting the inverse distance weighted contrast radiant intensity (CRI) equal to zero. We tested the IR stealth performance in mid wavelength infrared (MWIR) and long wavelength infrared (LWIR) bands for a test plate located at three different positions on a forest scene to verify the proposed method. Our results show that the inverse distance weighted active IR stealth technique proposed in this study is proved to be an effective method for reducing the contrast radiant intensity between the object and background up to 32% as compared to the previous method using the CRI determined as the simple signal difference between the object and the background.
International Nuclear Information System (INIS)
Rozhkov, A.V.
2007-01-01
A mechanism for superconductivity in a quasi-one-dimensional system with repulsive Ising-anisotropic interaction is studied. The Ising anisotropy opens the gap Δ s in the spin sector of the model. This gap allows the triplet superconductivity and the spin-density wave as the only broken symmetry phases. These phases are separated by the first order transition. The transport properties of the system are investigated in different parts of the phase diagram. The calculation of DC conductivity σ(T) in the high-temperature phase shows that the function σ(T) cannot be used as an indicator of a superconducting ground state: even if σ(T) is a decreasing function at high temperature, yet, the ground state may be insulating spin-density wave; the opposite is also true. The calculation of the spin dynamical structure factor S zz (q, ω) demonstrates that it is affected by the superconducting phase transition in a qualitative fashion: below T c the structure factor develops a gap with a coherent excitation inside this gap
Hugdal, Henning G.; Sudbø, Asle
2018-01-01
We study the superconducting order in a two-dimensional square lattice Hubbard model with weak repulsive interactions, subject to a Zeeman field and weak Rashba spin-orbit interactions. Diagonalizing the noninteracting Hamiltonian leads to two separate bands, and by deriving an effective low-energy interaction we find the mean field gap equations for the superconducting order parameter on the bands. Solving the gap equations just below the critical temperature, we find that superconductivity is caused by Kohn-Luttinger-type interaction, while the pairing symmetry of the bands is indirectly affected by the spin-orbit coupling. The dominating attractive momentum channel of the Kohn-Luttinger term depends on the filling fraction n of the system, and it is therefore possible to change the momentum dependence of the order parameter by tuning n . Moreover, n also determines which band has the highest critical temperature. Rotating the magnetic field changes the momentum dependence from states that for small momenta reduce to a chiral px±i py type state for out-of-plane fields, to a nodal p -wave-type state for purely in-plane fields.
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.
Philippe, A M; Baravian, C; Imperor-Clerc, M; De Silva, J; Paineau, E; Bihannic, I; Davidson, P; Meneau, F; Levitz, P; Michot, L J
2011-05-18
Aqueous suspensions of swelling clay minerals exhibit a rich and complex rheological behaviour. In particular, these repulsive systems display strong shear-thinning at very low volume fractions in both the isotropic and gel states. In this paper, we investigate the evolution with shear of the orientational distribution of aqueous clay suspensions by synchrotron-based rheo-SAXS experiments using a Couette device. Measurements in radial and tangential configurations were carried out for two swelling clay minerals of similar morphology and size, Wyoming montmorillonite and Idaho beidellite. The shear evolution of the small angle x-ray scattering (SAXS) patterns displays significantly different features for these two minerals. The detailed analysis of the angular dependence of the SAXS patterns in both directions provides the average Euler angles of the statistical effective particle in the shear plane. We show that for both samples, the average orientation is fully controlled by the local shear stress around the particle. We then apply an effective approach to take into account multiple hydrodynamic interactions in the system. Using such an approach, it is possible to calculate the evolution of viscosity as a function of shear rate from the knowledge of the average orientation of the particles. The viscosity thus recalculated almost perfectly matches the measured values as long as collective effects are not too important in the system.
International Nuclear Information System (INIS)
Philippe, A M; Baravian, C; Imperor-Clerc, M; De Silva, J; Davidson, P; Paineau, E; Bihannic, I; Michot, L J; Meneau, F; Levitz, P
2011-01-01
Aqueous suspensions of swelling clay minerals exhibit a rich and complex rheological behaviour. In particular, these repulsive systems display strong shear-thinning at very low volume fractions in both the isotropic and gel states. In this paper, we investigate the evolution with shear of the orientational distribution of aqueous clay suspensions by synchrotron-based rheo-SAXS experiments using a Couette device. Measurements in radial and tangential configurations were carried out for two swelling clay minerals of similar morphology and size, Wyoming montmorillonite and Idaho beidellite. The shear evolution of the small angle x-ray scattering (SAXS) patterns displays significantly different features for these two minerals. The detailed analysis of the angular dependence of the SAXS patterns in both directions provides the average Euler angles of the statistical effective particle in the shear plane. We show that for both samples, the average orientation is fully controlled by the local shear stress around the particle. We then apply an effective approach to take into account multiple hydrodynamic interactions in the system. Using such an approach, it is possible to calculate the evolution of viscosity as a function of shear rate from the knowledge of the average orientation of the particles. The viscosity thus recalculated almost perfectly matches the measured values as long as collective effects are not too important in the system.
Kalampounias, Angelos G.; Papatheodorou, George N.
2018-06-01
Temperature dependent Raman spectra of boric oxide have been measured in a temperature range covering the glassy, supercooled and liquid state. The shift of the isotropic band assigned to boroxol rings relative to the anisotropic component upon heating the glass is measured and attributed to the Raman non-coincidence effect. The measured shift is associated with the competition between attraction and repulsion forces with increasing temperature. The relation of dephasing and orientational relaxation times to the non-coincidence effect of the condensed phases has been examined. We discuss our results in the framework of the current phenomenological status of the field in an attempt to separate the attraction and repulsion contributions corresponding to the observed non-coincidence effect.
Effects of repulsive three-body force in 12C + 12C scattering at 100A MeV
Directory of Open Access Journals (Sweden)
W.W. Qu
2015-12-01
Full Text Available The angular distribution of 12C + 12C scattering at an incident energy of 100A MeV has been measured. The elastic and inelastic scatterings in 12C to the excitation energies of up to ∼45 MeV were measured simultaneously for the first time with the high-resolution Grand Raiden spectrometer at the Research Center for Nuclear Physics (RCNP. The angular distributions of the elastic scattering to the ground state (01+ and inelastic scattering to the 4.44 MeV (21+ excited state were precisely obtained in the angular range of 1.0°–7.5° with a step of 0.1°. Additionally, the angular distribution was obtained for the sum of the cross sections for excitation energies above the 4.44 MeV state up to 11 MeV, which includes the 7.65 MeV (02+, 9.64 MeV (31−, and 10.30 MeV (22+ states, in addition to probably the simultaneous excitation of the 4.44 MeV state in the projectile and the target nuclei. Those combined data provide a means to study the effects of channel coupling on the elastic cross section. The observed angular distributions are compared with theoretical calculations based on three double-folding models with complex G-matrix interactions, the CEG07b, MPa, and ESC models. The importance of three-body repulsive forces included in the CEG07b and MPa models will be discussed.
Horiuchi, Tsutomu; Tobita, Tatsuya; Miura, Toru; Iwasaki, Yuzuru; Seyama, Michiko; Inoue, Suzuyo; Takahashi, Jun-ichi; Haga, Tsuneyuki; Tamechika, Emi
2012-01-01
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. PMID:23202030
Leoni, Fabio; Franzese, Giancarlo
2014-11-07
Confinement can modify the dynamics, the thermodynamics, and the structural properties of liquid water, the prototypical anomalous liquid. By considering a generic model for anomalous liquids, suitable for describing solutions of globular proteins, colloids, or liquid metals, we study by molecular dynamics simulations the effect that an attractive wall with structure and a repulsive wall without structure have on the phases, the crystal nucleation, and the dynamics of the fluid. We find that at low temperatures the large density of the attractive wall induces a high-density, high-energy structure in the first layer ("templating" effect). In turn, the first layer induces a "molding" effect on the second layer determining a structure with reduced energy and density, closer to the average density of the system. This low-density, low-energy structure propagates further through the layers by templating effect and can involve all the existing layers at the lowest temperatures investigated. Therefore, although the high-density, high-energy structure does not self-reproduce further than the first layer, the structured wall can have a long-range influence thanks to a sequence of templating, molding, and templating effects through the layers. We find that the walls also have an influence on the dynamics of the liquid, with a stronger effect near the attractive wall. In particular, we observe that the dynamics is largely heterogeneous (i) among the layers, as a consequence of the sequence of structures caused by the walls presence, and (ii) within the same layer, due to superdiffusive liquid veins within a frozen matrix of particles near the walls at low temperature and high density. Hence, the partial freezing of the first layer does not correspond necessarily to an effective reduction of the channel's section in terms of transport properties, as suggested by other authors.
Liu, Wenjing; Li, Xiaoling; Zhao, Yueshui; Meng, Xiao-Ming; Wan, Chao; Yang, Baoxue; Lan, Hui-Yao; Lin, Herbert Y.; Xia, Yin
2013-01-01
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. PMID:24052264
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.
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.
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...... utilizes the EoS-derived liquid-phase activity coefficient which is separated into a combinatorial-free volume part (gamma(c-fv)), obtained from the repulsive term of the EoS, and a residual one (gamma(res)) obtained from the attractive term. Athermal systems (alkane solutions) are used where we can......(c-fv) values with the experimental ones suggest that the van der Waals (vdW) repulsive term is applicable not only to mixtures with spherical molecules, as originally suggested by van der Waals, but also to very asymmetric ones. On the other hand, the attractive term leads to gamma(res) values that can...
International Nuclear Information System (INIS)
Cabbolet, M.J.T.F.
2010-01-01
Theories of modern physics predict that antimatter having rest mass will be attracted by the earth's gravitational field, but the actual coupling of antimatter with gravitation has not been established experimentally. The purpose of the present research was to identify laws of physics that would govern the universe if antimatter having rest mass would be repulsed by the earth's gravitational field. As a result, a formalized axiomatic system was developed together with interpretation rules for the terms of the language: the intention is that every theorem of the system yields a true statement about physical reality. Seven non-logical axioms of this axiomatic system form the elementary process theory (EPT): this is then a scheme of elementary principles describing the dynamics of individual processes taking place at supersmall scale. It is demonstrated how gravitational repulsion functions in the universe of the EPT, and some observed particles and processes have been formalized in the framework of the EPT. Incompatibility of quantum mechanics (QM) and General Relativity (GR) with the EPT is proven mathematically; to demonstrate applicability to real world problems to which neither QM nor GR applies, the EPT has been applied to a theory of the Planck era of the universe. The main conclusions are that a completely formalized framework for physics has been developed supporting the existence of gravitational repulsion and that the present results give rise to a potentially progressive research program. (Abstract Copyright [2010], Wiley Periodicals, Inc.)
Directory of Open Access Journals (Sweden)
Meera Ramaswamy
2017-10-01
Full Text Available Confined systems ranging from the atomic to the granular are ubiquitous in nature. Experiments and simulations of such atomic and granular systems have shown a complex relationship between the microstructural arrangements under confinement, the short-ranged particle stresses, and flow fields. Understanding the same correlation between structure and rheology in the colloidal regime is important due to the significance of such suspensions in industrial applications. Moreover, colloidal suspensions exhibit a wide range of structures under confinement that could considerably modify such force balances and the resulting viscosity. Here, we use a combination of experiments and simulations to elucidate how confinement-induced structures alter the relative contributions of hydrodynamic and short-range repulsive forces to produce up to a tenfold change in the viscosity. In the experiments we use a custom-built confocal rheoscope to image the particle configurations of a colloidal suspension while simultaneously measuring its stress response. We find that as the gap decreases below 15 particle diameters, the viscosity first decreases from its bulk value, shows fluctuations with the gap, and then sharply increases for gaps below 3 particle diameters. These trends in the viscosity are shown to strongly correlate with the suspension microstructure. Further, we compare our experimental results to those from two different simulations techniques, which enables us to determine the relative contributions of hydrodynamic and short-range repulsive stresses to the suspension rheology. The first method uses the lubrication approximation to find the hydrodynamic stress and includes a short-range repulsive force between the particles while the second is a Stokesian dynamics simulation that calculates the full hydrodynamic stress in the suspension. We find that the decrease in the viscosity at moderate confinements has a significant contribution from both the
Li, Zheng-Yao; Wang, Huibo; Yang, Wenyun; Yang, Jinbo; Zheng, Lirong; Chen, Dongfeng; Sun, Kai; Han, Songbai; Liu, Xiangfeng
2018-01-17
Exploiting advanced layered transition metal oxide cathode materials is of great importance to rechargeable sodium batteries. Layered oxides are composed of negatively charged TMO 2 slabs (TM = transition metal) separated by Na + diffusion layers. Herein, we propose a novel insight, for the first time, to control the electrochemical properties by tuning Coulombic repulsion between negatively charged TMO 2 slabs. Coulombic repulsion can finely tailor the d-spacing of Na ion layers and material structural stability, which can be achieved by employing Na + cations to serve as effective shielding layers between TMO 2 layers. A series of O3-type Na x Mn 1/3 Fe 1/3 Cu 1/6 Mg 1/6 O 2 (x = 1.0, 0.9, 0.8, and 0.7) have been prepared, and Na 0.7 Mn 1/3 Fe 1/3 Cu 1/6 Mg 1/6 O 2 shows the largest Coulombic repulsion between TMO 2 layers, the largest space for Na ion diffusion, the best structural stability, and also the longest Na-O chemical bond with weaker Coulombic attraction, thus leading to the best electrochemical performance. Meanwhile, the thermal stability depends on the Na concentration in pristine materials. Ex situ X-ray absorption (XAS) analysis indicates that Mn, Fe, and Cu ions are all electrochemically active components during insertion and extraction of sodium ion. This study enables some new insights to promote the development of advanced layered Na x TMO 2 materials for rechargeable sodium batteries in the future.
International Nuclear Information System (INIS)
Kusainov, A.M.; Neudatchin, V.G.; Obukhovsky, I.T.
1991-01-01
A modification of the resonating-group method (RGM) is proposed which includes the multiquark shell-model configurations in the nucleon overlap region. The instanton, gluon, and π,σ exchange is taken into account, the interaction constants being consistent with the baryon spectrum. This enables one to cover a wide interval of NN scattering energies up to E lab =2 GeV. The projection of the six-quark wave function onto the NN and other baryon channels is discussed in detail in our approach and in other RGM versions as well, and in this context the problem of repulsive core in the NN forces is discussed
Krassikoff, N E; Cowan, J M; Parry, D M; Francke, U
1986-01-01
Different cell types from a female patient with Roberts/SC phocomelia syndrome were evaluated quantitatively for the presence of repulsion of heterochromatin and satellite regions of mitotic chromosomes. Whereas EBV-transformed lymphoblasts from an established cell line revealed these phenomena at frequencies equal to those in PHA-stimulated lymphocytes and cultured skin fibroblasts, aneuploid cells from a metastatic melanoma displayed them at 50% lower frequency. Cocultivation of the patient's fibroblasts with either an immortal Chinese hamster cell line or with a human male fibroblast strain carrying a t(4;6)(p14;q21) translocation showed that the phenomenon was not corrected or induced by a diffusible factor or by cell-to-cell contact. In each experiment, only the patient's metaphase spreads revealed chromatid repulsion. In fusion hybrids between the patient's fibroblasts and an established Chinese hamster cell line, the human chromosomes behaved perfectly normally, suggesting that the gene product which is missing or mutant in Roberts/SC phocomelia syndrome is supplied by the Chinese hamster genome. Images Fig. 1 Fig. 2 Fig. 3 PMID:3788975
Park, Donha; Hahm, Jeong-Hoon; Park, Saeram; Ha, Go; Chang, Gyeong-Eon; Jeong, Haelim; Kim, Heekyeong; Kim, Sunhee; Cheong, Eunji; Paik, Young-Ki
2017-08-03
Animals use pheromones as a conspecific chemical language to respond appropriately to environmental changes. The soil nematode Caenorhabditis elegans secretes ascaroside pheromones throughout the lifecycle, which influences entry into dauer phase in early larvae, in addition to sexual attraction and aggregation. In adult hermaphrodites, pheromone sensory signals perceived by worms usually elicit repulsion as an initial behavioral signature. However, the molecular mechanisms underlying neuronal pheromone sensory process from perception to repulsion in adult hermaphrodites remain poorly understood. Here, we show that pheromone signals perceived by GPA-3 is conveyed through glutamatergic neurotransmission in which neuronal DAF-16/FoxO plays an important modulatory role by controlling glutaminase gene expression. We further provide evidence that this modulatory role for DAF-16/FoxO seems to be conserved evolutionarily by electro-physiological study in mouse primary hippocampal neurons that are responsible for glutamatergic neurotransmission. These findings provide the basis for understanding the nematode pheromone signaling, which seems crucial for adaptation of adult hermaphrodites to changes in environmental condition for survival.
International Nuclear Information System (INIS)
Kucharczyk, M.; Olszewski, S.
1982-01-01
The Grueneisen parameter of alkali halides is calculated by an ab initio quantum-statistical method and then compared with the experimental data. The crystal model applied assumes the crystal ions to be compressible but impenetrable spheres. The ions are described with the aid of a modified Thomas-Fermi theory with exchange. At the next step it is possible to calculate the energy needed to transform the system of the non-interacting ions into the ionic system represented by the crystal lattice. This calculation allows for an ab initio estimate of the parameters entering the Born, or the Born-Mayer, repulsive part of the crystal energy. The parameters are then used in the calculation of the Grueneisen parameter and its dependence on the crystal compression. (author)
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.
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
Directory of Open Access Journals (Sweden)
Muhammady Shibghatullah
2018-03-01
Full Text Available We report structural, electronic, and magnetic properties of SrCoO3 in Pm3̅m and P4/mbm space groups, which are calculated by using generalized gradient approximation corrected with on-site Coulomb repulsion U and exchange energies J. The cubic lattice parameter a and local magnetic moments of Co (μCo are optimized by varying U at Co 3d site. Employing ultrasoft pseudopotential, the values of U = 8 eV and J = 0.75 eV are the best choice for Pm3̅m space group. We found the value of μCo = 2.56 μB, which is consistent with the previous results. It was also found that Co 3d, hybridized with O 2p, is the main contributor to ferromagnetic metallic properties. Besides, norm-conserving pseudopotential promotes a, which is in good agreement with experimental result. However, it is not suitable for P4/mbm space group. By using ultrasoft pseudopotential, the value of U = 3 eV (J = 0.75 is the most suitable for P4/mbm group. Ferromagnetic metallic properties, Jahn-Teller distortion, and reasonable lattice parameters have been obtained. This study shows that U has significant contribution to the calculated properties and also points out that P4/mbm space group with US-PP is suitable to describe experimental results.
Silva Lopez, Carlos; Nieto Faza, Olalla; De Proft, Frank; Kolocouris, Antonios
2016-11-15
The interactions of axial substituents in monosubstituted cyclohexane rings are studied in this work using an array of different computational techniques. Additionally, the anomalous axial preference for some bulky substituents is related to stabilizing dispersion interactions. We find that the C-H ax ···Y ax contacts for various substituents with distances ranging from 2 to ∼5 Å may include attractive dispersion forces that can affect the conformational equilibrium; these forces co-exist with Pauli repulsive forces effected by Y ax group due to van der Waals sphere penetration. At distances between 2 and 3 Å stabilizing electron transfer interactions were calculated and the combination of natural bond orbital and QTAIM analysis showed that, in certain cases, Y ax = t Bu, C ax -O or C ax = O or S ax = O or C ax = S this interaction can be characterized as an improper H-bond. DFT-D3 and non-covalent interactions calculations (NCIs) in cyclohexane derivatives with Y ax = SiOR 3 including H Yax ···H cy surfaces at distances ranging between 4 and 6 Å suggest that dispersion has a clear effect on the experimentally observed stabilization of the axial conformer. NCIs computed from the reduced density gradient help to visually identify and analyze these interactions. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.
International Nuclear Information System (INIS)
Keskin, Mustafa; Erdinc, Ahmet
2004-01-01
As a continuation of the previously published work, the pair approximation of the cluster variation method is applied to study the temperature dependences of the order parameters of the Blume-Emery-Griffiths model with repulsive biquadratic coupling on a body centered cubic lattice. We obtain metastable and unstable branches of the order parameters besides the stable branches and phase transitions of these branches are investigated extensively. We study the dynamics of the model by the path probability method with pair distribution in order to make sure that we find and define the metastable and unstable branches of the order parameters completely and correctly. We present the metastable phase diagram in addition to the equilibrium phase diagram and also the first-order phase transition line for the unstable branches of the quadrupole order parameter is superimposed on the phase diagrams. It is found that the metastable phase diagram and the first-order phase boundary for the unstable quadrupole order parameter always exist at the low temperatures which are consistent with experimental and theoretical works
International Nuclear Information System (INIS)
Kondratyuk, L.A.; Krivoruchenko, M.I.; Shchepkin, M.G.
1987-01-01
Vacuum pressure B 6 for six-quark systems is evaluated from a restriction on the admixture of 6q-bag in the deuteron and from the data on the deuteron magnetic moment. The obtained value of B 6 is approximately twice as much as that for the three-quark systems: B 6 /B 3 =1.8-1.9. In the MIT, ITEP and chiral versions of the bag model, masses of the dilambda and the 6q-bag with the deuteron quantum numbers are calculated. The increase of the bag constant B 6 makes the dilambda mass higher by 270-330 MeV; as a consequence the dilambda is no longer bound. The non-universality of B results in an increasing height of the repulsive NN core, which rises from 300 up to 700 MeV. If the core height is 300 MeV (corresponding to B 6 =B 3 ) the derivetive of the NN scattering phase shift in the 3 S 1 channel changes its sigh at T lab ≅ 450 MeV, in contradiction to the experimental data. The behaviour of the phase shift in the interval 100-700 MeV is in a seasonable agreement with the second variant, B 6 > B 3
Bil, Andrzej; Latajka, Zdzisław; Biczysko, Malgorzata
2018-02-14
Electron localization function analysis reveals the details of a charge induced hydrogen detachment mechanism of 3-amino-1,2,4-triazole, identified recently to be responsible for phototautomerization of the molecule. In this process vertical excitation to the 1 πσ* state is followed by the barrier-less migration of a H atom along the N-H bond toward the conical intersection with the S0 ground state. The most striking feature revealed for the 1 πσ* state is partial ejection of σ* electrons outside the molecule, even beyond the NH group, at the Franck-Condon point. Further gradual spatial localization of the electron around the proton moving along the N-H stretching coordinate gives a plausible explanation for the repulsive character of the 1 πσ* potential energy surface with the proton wading through the region of space where some negative charge is accumulated ('a virtual acceptor'), dragging some electron density. This mechanism resembles the one postulated for the hydrogen transfer from a donor molecule (D-H) to an acceptor one (A) in a class of vertically excited molecules with a preexisting inter- or intramolecular D-HA motif, even though the acceptor molecule is absent. The present analysis demonstrates also that the bond evolution and changes in the electron density along the excited state reaction path can be effectively studied with the use of an electron localization function.
International Nuclear Information System (INIS)
Totsuji, Hiroo
2008-01-01
The thermodynamics is analyzed for a system composed of particles with hard cores, interacting via the repulsive Yukawa potential (Yukawa particulates), and neutralizing ambient (background) plasma. An approximate equation of state is given with proper account of the contribution of ambient plasma and it is shown that there exists a possibility for the total isothermal compressibility of Yukawa particulates and ambient plasma to diverge when the coupling between Yukawa particulates is sufficiently strong. In this case, the system undergoes a transition into separated phases with different densities and we have a critical point for this phase separation. Examples of approximate phase diagrams related to this transition are given. It is emphasized that the critical point can be in the solid phase and we have the possibility to observe a solid-solid phase separation. The applicability of these results to fine particle plasmas is investigated. It is shown that, though the values of the characteristic parameters are semiquantitative due to the effects not described by this model, these phenomena are expected to be observed in fine particle plasmas, when approximately isotropic bulk systems are realized with a very strong coupling between fine particles.
Totsuji, Hiroo
2008-07-01
The thermodynamics is analyzed for a system composed of particles with hard cores, interacting via the repulsive Yukawa potential (Yukawa particulates), and neutralizing ambient (background) plasma. An approximate equation of state is given with proper account of the contribution of ambient plasma and it is shown that there exists a possibility for the total isothermal compressibility of Yukawa particulates and ambient plasma to diverge when the coupling between Yukawa particulates is sufficiently strong. In this case, the system undergoes a transition into separated phases with different densities and we have a critical point for this phase separation. Examples of approximate phase diagrams related to this transition are given. It is emphasized that the critical point can be in the solid phase and we have the possibility to observe a solid-solid phase separation. The applicability of these results to fine particle plasmas is investigated. It is shown that, though the values of the characteristic parameters are semiquantitative due to the effects not described by this model, these phenomena are expected to be observed in fine particle plasmas, when approximately isotropic bulk systems are realized with a very strong coupling between fine particles.
Mitri, F. G.
2017-11-01
The acoustic radiation forces arising on a pair of sound impenetrable cylindrical particles of arbitrary cross-sections are derived. Plane progressive, standing or quasi-standing waves with an arbitrary incidence angle are considered. Multiple scattering effects are described using the multipole expansion formalism and the addition theorem of cylindrical wave functions. An effective incident acoustic field on a particular object is determined, and used with the scattered field to derive closed-form analytical expressions for the radiation force vector components. The mathematical expressions for the radiation force components are exact, and have been formulated in partial-wave series expansions in cylindrical coordinates involving the angle of incidence, the reflection coefficient forming the progressive or the (quasi)standing wave field, the addition theorem, and the expansion coefficients. Numerical examples illustrate the analysis for two rigid circular cross-sections immersed in a non-viscous fluid. Computations for the dimensionless radiation force functions are performed with emphasis on varying the angle of incidence, the interparticle distance, the sizes of the particles as well as the characteristics of the incident field. Depending on the interparticle distance and angle of incidence, one of the particles yields neutrality; it experiences no force and becomes unresponsive (i.e., ;invisible;) to the linear momentum transfer of the effective incident field due to multiple scattering cancellation effects. Moreover, attractive or repulsive forces between the two particles may arise depending on the interparticle distance, the angle of incidence and size parameters of the particles. This study provides a complete analytical method and computations for the axial and transverse radiation force components in multiple acoustic scattering encompassing the cases of plane progressive, standing or quasi-standing waves of arbitrary incidence by a pair of scatterers
Riest, Jonas; Nägele, Gerhard; Liu, Yun; Wagner, Norman J.; Godfrin, P. Douglas
2018-02-01
Recently, atypical static features of microstructural ordering in low-salinity lysozyme protein solutions have been extensively explored experimentally and explained theoretically based on a short-range attractive plus long-range repulsive (SALR) interaction potential. However, the protein dynamics and the relationship to the atypical SALR structure remain to be demonstrated. Here, the applicability of semi-analytic theoretical methods predicting diffusion properties and viscosity in isotropic particle suspensions to low-salinity lysozyme protein solutions is tested. Using the interaction potential parameters previously obtained from static structure factor measurements, our results of Monte Carlo simulations representing seven experimental lysoyzme samples indicate that they exist either in dispersed fluid or random percolated states. The self-consistent Zerah-Hansen scheme is used to describe the static structure factor, S(q), which is the input to our calculation schemes for the short-time hydrodynamic function, H(q), and the zero-frequency viscosity η. The schemes account for hydrodynamic interactions included on an approximate level. Theoretical predictions for H(q) as a function of the wavenumber q quantitatively agree with experimental results at small protein concentrations obtained using neutron spin echo measurements. At higher concentrations, qualitative agreement is preserved although the calculated hydrodynamic functions are overestimated. We attribute the differences for higher concentrations and lower temperatures to translational-rotational diffusion coupling induced by the shape and interaction anisotropy of particles and clusters, patchiness of the lysozyme particle surfaces, and the intra-cluster dynamics, features not included in our simple globular particle model. The theoretical results for the solution viscosity, η, are in qualitative agreement with our experimental data even at higher concentrations. We demonstrate that semi
Czech Academy of Sciences Publication Activity Database
Del Bene, J. E.; Alkorta, I.; Sanchez-Sanz, Goar; Elguero, J.
2013-01-01
Roč. 117, č. 14 (2013), s. 3133-3141 ISSN 1089-5639 Institutional support: RVO:61388963 Keywords : spin coupling-constants * Gaussian-basis sets * correlated molecular calculations * noncovalent interaction Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.775, year: 2013
Vacuum Potentials for the Two Only Permanent Free Particles, Proton and Electron. Pair Productions
International Nuclear Information System (INIS)
Zheng-Johansson, J X
2012-01-01
The two only species of isolatable, smallest, or unit charges +e and −e present in nature interact with the universal vacuum in a polarisable dielectric representation through two uniquely defined vacuum potential functions. All of the non-composite subatomic particles containing one-unit charges, +e or −e, are therefore formed in terms of the IED model of the respective charges, of zero rest masses, oscillating in either of the two unique vacuum potential fields, together with the radiation waves of their own charges. In this paper we give a first principles treatment of the dynamics of charge in a dielectric vacuum, based on which, combined with solutions for the radiation waves obtained previously, we subsequently derive the vacuum potential function for a given charge q, which we show to be quadratic and consist each of quantised potential levels, giving therefore rise to quantised characteristic oscillation frequencies of the charge and accordingly quantised, sharply-defined masses of the IED particles. By further combining with relevant experimental properties as input information, we determine the IED particles built from the charges +e, −e at their first excited states in the respective vacuum potential wells to be the proton and the electron, the observationally two only stable (permanently lived) and 'free' particles containing one-unit charges. Their antiparticles as produced in pair productions can be accordingly determined. The characteristics of all of the other more energetic single-charged non-composite subatomic particles can also be recognised. We finally discuss the energy condition for pair production, which requires two successive energy supplies to (1) first disintegrate the bound pair of vaculeon charges +e, −e composing a vacuuon of the vacuum and (2) impart masses to the disintegrated charges.
Verification of the high temperature phase by the electron pair measurement at RHIC
International Nuclear Information System (INIS)
Akiba, Yasuyuki
2013-01-01
At the high energy nuclear collisions of the RHIC accelerator, the high density parton materials are created. If the matter is the quark gluon plasma (QGP) in the high temperature phase of the QCD, thermal photons are expected to be to be radiated there. The direct photon production from the gold + gold collision reactions at RHIC has been measured by using the 'virtual photon method'. In the gold + gold collisions, very many photons are produced compared with the p + p collisions. The production of the excess direct photons approximately agrees with the theoretical prediction of the thermal photon production from the initial temperature from 300 to 600 MeV QGP. In the present explanatory text, the direct photon measurements at the RHENIX experiments of RHIC are described starting from the discovery of high density matter by RHIC. The photon measurements which give direct evidence of the high temperature state and the virtual photon measurement method are reported briefly. The measurements of the direct photons and the estimation of the initial temperature at RHIC are described in detail with illustrations. Finally, some recent results are added and the ALICE experiments of LHC are referred. (S. Funahashi)
Electronic pairing mechanism due to band modification with increasing pair number
International Nuclear Information System (INIS)
Mizia, J.
1995-01-01
It is shown that a shift of an electron band with electron occupation number n, which is changing during the transition to the superconducting state, can lower the total energy of the system. In fact it will bring a negative contribution to the pairing potential, which is proportional to the product of the electron band shift with occupation number and the charge transfer during the transition to the superconducting state. The shift of the electron band comes from the change of stresses and the change of correlation effects in the CuO 2 plane with n, that in turn is caused by the changing oxygen concentration. This model explains the phenomenological success of Hirsch's model, which gives no explanation how the band shift in energy can give rise to superconductivity. (orig.)
Search with the CMS detector for heavy resonances decaying into an electron pair
Clerbaux, Barbara; Collard, Caroline; Miné, Philippe
2006-01-01
This note presents the CMS experiment potential to discover heavy resonances decaying into an electron-positron pair, such as Kaluza-Klein excitations of a Z or graviton boson predicted in extra dimension models (the TeV^-1 model and the Randall-Sundrum model), or as neutral heavy Z' boson predicted by Grand Unified Theories. Full and fast simulation and reconstruction are used to investigate these productions, with the pileup condition corresponding to a luminosity equal to 2 times 10^ 33; mathrm cm ^ -2 mathrm s ^ -1 . For an integrated luminosity of 60 fbinv, a 5 sigma discovery limit has been obtained for a mass of 5.9 tevct in the case of Kaluza-Klein excitation Z boson production. For the Randall-Sundrum graviton production, the limit is found for graviton masses of 1.8 tevct with a coupling parameter constant c=0.01 and 4.1 tevct for c=0.1 . For the six Z' models considered here, the 5 sigma discovery limit ranges for masses from 3.6 tevct (rm Z_psi) to 4.6 tevct (rm Z_ALRM).
Quasiparticle states driven by a scattering on the preformed electron pairs
Directory of Open Access Journals (Sweden)
T. Domanski
2016-02-01
Full Text Available We analyze evolution of the single particle excitation spectrum of the underdoped cuprate superconductors near the anti-nodal region, considering temperatures below and and above the phase transition. We inspect the phenomenological self-energy that reproduces the angle-resolved-photoemission-spectroscopy (ARPES data and we show that above the critical temperature, such procedure implies a transfer of the spectral weight from the Bogoliubov-type quasiparticles towards the in-gap damped states. We also discuss some possible microscopic arguments explaining this process.
Study of High Mass Electron Pairs and High pT Phenomena
2002-01-01
This experiment involves a modification of the apparatus used in R108, which extends the region of photon and electron detection to the entire azimuth, complementing the full azimuth charged particle detection already available. A five-fold increase in the acceptance for high mass e|+e|- pairs is thus achieved; the study of jets is also improved by extending the region of @g and @p|0 detection. An active converter consisting of lead glass and followed by a cathode strip read out MWPC is placed in front of each of the R108 lead glass arrays to improve @g/@p|0 discrimination. The modified apparatus is shown in the Figure. The specific physics aims of the experiment are: \\item 1) Search for high mass states decaying into e|+e|-. In a 3000-hour run the sensitivity is 2\\% of the @U cross-section for 10 detected events. \\item 2) Study of e|+e|- pair production above the @U mass. As well as the cross-section, the transverse momentum and rapidity distributions will be measured, providing a crucial test of QCD as appl...
Bosonic excitations and electron pairing in an electron-doped cuprate superconductor
Wang, M. C.; Yu, H. S.; Xiong, J.; Yang, Y.-F.; Luo, S. N.; Jin, K.; Qi, J.
2018-04-01
By applying ultrafast optical spectroscopy to electron-doped La1.9Ce0.1CuO4 ±δ , we discern a bosonic mode of electronic origin and provide the evolution of its coupling with the charge carriers as a function of temperature. Our results show that it has the strongest coupling strength near Tc and can fully account for the superconducting pairing. This mode can be associated with the two-dimensional antiferromagnetic spin correlations emerging below a critical temperature T† larger than Tc. Our work may help to establish a quantitative relation between bosonic excitations and superconducting pairing in electron-doped cuprates.
Study of electron pair production in hadron and nuclear collisions at the CERN SPS
Liebold, H-P; Sako, H; Belaga, V; Bielcikova, J; Stachel, J
2002-01-01
The NA45/CERES experiment investigates primarily the production of electron-positron pairs and of direct photons in proton-nucleus and nucleus-nucleus collisions. For electron-positron pairs the experiment studies the continuum in the mass region of about 0.05 to 2 GeV/c$^2$ and the vector mesons $\\varrho ,~ \\omega$, and, $\\phi$. Since for electromagnetic probes final state interactions are practically negligible these observables are unique for studying the evolution and dynamics of ultrarelativistic heavy-ion collisions from the hot and dense early stage where a quark-gluon plasma is expected to be formed to the final freeze-out stage when hadrons decouple.\\\\ \\\\ The experiment also studies the spectral distributions of charged particles, their distribution relative to the reaction plane, and identified high momentum pions. Another topic of investigation are QED pairs produced in peripheral nuclear collisions.\\\\ \\\\ The first phase of the experiment, NA45, has been concluded with two main results: i) There is...
Study of electron pair and photon production in lead-gold collisions
Ravinovich, I; Fraenkel, Z; Gnaenski, A
2002-01-01
This is a continuation of the NA45 experiment dedicated to the measurement of electron-positron pairs and direct photons produced in Pb-Pb collisions at SPS energies. The main goal remains as outlined in NA45. The strong enhancement of low-mass pairs, over the expected yield from hadronic sources, observed in S-Au collisions by NA45, adds considerably to the physics potential and to the interest in the measurement of these variables. \\\\\\\\The figure shows the layout of the CERES spectrometer which has been upgraded to cope with the higher multiplicities and background of central Pb-Pb collisions. The basic spectrometer remains unchanged, namely two Ring Imaging Cherenkov detectors (RICH), one situated before the other after a short superconducting double solenoid. The main elements of the upgrade are additional detectors, two silicon radial-drift chambers (instead of one in the original set-up) and a pad chamber (a large MWPC with pad readout) located behind the spectrometer. They allow real tracking and help...
Forward-Backward Charge Asymmetry of Electron Pairs Above the Z0 Pole at CDF
CDF Collaboration
1996-05-01
We present a measurement of the forward-backward charge asymmetry of the process pbar p arrow Z0 / γ+X, Z0 / γ arrow e+e- at Q2 > MZ2, using pbar p collisions at √s = 1.8 TeV. The results are from 110 pb-1 of data collected at the Collider Detector at Fermilab during the 1992-1993 and 1994-1995 runs of the Fermilab Tevatron. We measure the asymmetry in a region above the Z0 pole for which Mee > 105 GeV/c2 and in a region near the Z0 pole for which 75 GeV/c2 Fisica Nucleare; the Ministry of Education, Science and Culture of Japan; the Natural Sciences and Engineering Research Council of Canada; the National Science Council of the Republic of China; and the A. P. Sloan Foundation. Supported by U.S. NSF PHY-9406402.
Czech Academy of Sciences Publication Activity Database
Ponec, Robert
2017-01-01
Roč. 30, č. 12 (2017), č. článku e3706. ISSN 0894-3230 Institutional support: RVO:67985858 Keywords : curved arrow formalism * electron reorganization * pericyclic reactions Subject RIV: CC - Organic Chemistry OBOR OECD: Organic chemistry Impact factor: 1.336, year: 2016
Study of Electron-Pair Spectroscopy in Pb-Pb Collisions at LHC
CERN. Geneva
1993-01-01
Among observables that have been proposed as signals of quark gluon plasma the lepton pairs from decays of vector bosons r, w, j, J/Y, U,... play important role. Effects such as the J/Y suppression, chiral symmetry restoration, strangeness enhancement and fast "clock" for the fireball lifetime are associated with possibilities of the lepton-pair spectroscopy in PbPb collisions at the LHC energies. In PbPb collisions the high particle density in central rapidity region is expected and therefore one has first of all to verify the feasibility of experiments aimed to measurement of cross sections, width and positions of vector resonances. For this purpose the programme LHCWPT has been developed which simulates production and two-and three-body decays of the Â¹Â¡, hÂ°, h, r, w, f, J/Y, U and Drell-Yan pairs in central rapidity region and also a detection of electrons and positrons in HEAVY ION DEDICATED EXPERIMENT.
Energy Technology Data Exchange (ETDEWEB)
Keskin, Mustafa [Department of Physics, Erciyes University, 38039 Kayseri (Turkey)], E-mail: keskin@erciyes.edu.tr; Canko, Osman [Department of Physics, Erciyes University, 38039 Kayseri (Turkey)
2008-01-15
We study the thermal variations of the ferromagnetic spin-3/2 Blume-Emery-Griffiths (BEG) model with repulsive biquadratic coupling by using the lowest approximation of the cluster variation method (LACVM) in the absence and presence of the external magnetic field. We obtain metastable and unstable branches of the order parameters besides the stable branches and phase transitions of these branches are investigated extensively. 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 using the path probability method (PPM) with the point distribution in order to make sure that we find and define the metastable and unstable branches of the order parameters completely and correctly. We present the metastable phase diagrams in addition to the equilibrium phase diagrams in the (kT/J, K/J) and (kT/J, D/J) planes. It is found that the metastable phase diagrams always exist at the low temperatures, which are consistent with experimental and theoretical works.
Deviren, Bayram; Keskin, Mustafa; Canko, Osman
2008-03-01
We extend our recent paper [O. Canko, B. Deviren, M. Keskin, J. Phys.: Condens. Mater 118 (2006) 6635] to present a study, within a mean-field approach, the stationary states of the kinetic spin-3/2 Blume-Emery-Griffiths model with repulsive biquadratic interaction under the presence of a time varying (sinusoidal) magnetic field. We found that the dynamic phase diagrams of the present work exhibit more complex, richer and more topological different types of phase diagrams than our recent paper. Especially, the obtained dynamic phase diagrams show the ferrimagnetic ( i) phase in addition to the ferromagnetic ±3/2 ( f), ferromagnetic ±1/2 ( f), antiquadrupolar or staggered ( a) and disordered ( d) phases, and the f+i, f+d, i+d, f+i+d, a+d and/or f+i+a coexistence regions in addition to the f+f, f+d, f+a, f+d and/or f+a+d coexistence regions, depending on interaction parameters. Moreover, the phase diagrams exhibit dynamic zero-temperature critical, critical end, double critical end, multicritical, and/or pentacritical special points in addition to the dynamic tricritical, double critical end point, triple, quadruple and/or tetracritical special points that depending on the interaction parameters.
International Nuclear Information System (INIS)
Keskin, Mustafa; Canko, Osman
2008-01-01
We study the thermal variations of the ferromagnetic spin-3/2 Blume-Emery-Griffiths (BEG) model with repulsive biquadratic coupling by using the lowest approximation of the cluster variation method (LACVM) in the absence and presence of the external magnetic field. We obtain metastable and unstable branches of the order parameters besides the stable branches and phase transitions of these branches are investigated extensively. 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 using the path probability method (PPM) with the point distribution in order to make sure that we find and define the metastable and unstable branches of the order parameters completely and correctly. We present the metastable phase diagrams in addition to the equilibrium phase diagrams in the (kT/J, K/J) and (kT/J, D/J) planes. It is found that the metastable phase diagrams always exist at the low temperatures, which are consistent with experimental and theoretical works
Coordination Logic for Repulsive Resolution Maneuvers
Narkawicz, Anthony J.; Munoz, Cesar A.; Dutle, Aaron M.
2016-01-01
This paper presents an algorithm for determining the direction an aircraft should maneuver in the event of a potential conflict with another aircraft. The algorithm is implicitly coordinated, meaning that with perfectly reliable computations and information, it will in- dependently provide directional information that is guaranteed to be coordinated without any additional information exchange or direct communication. The logic is inspired by the logic of TCAS II, the airborne system designed to reduce the risk of mid-air collisions between aircraft. TCAS II provides pilots with only vertical resolution advice, while the proposed algorithm, using a similar logic, provides implicitly coordinated vertical and horizontal directional advice.
Repulsive interactions between two polyelectrolyte networks
Erbas, Aykut; Olvera de La Cruz, Monica; Olvera Group Collaboration
Surfaces formed by charged polymeric species are highly_abundant in both synthetic and biological systems, for which maintaining_an optimum contact distance and a pressure balance is paramount. We investigate interactions between surfaces of two same-charged and_highly swollen polyelectrolyte gels, using extensive molecular dynamic_simulations and minimal analytical methods. The external-pressure_responses of the gels and the polymer-free ionic solvent layer separating_two surfaces are considered. Simulations confirmed that the surfaces are_held apart by osmotic pressure resulting from excess charges diffusing out_of the network. Both the solvent layer and pressure dependence are well_described by an analytical model based on the Poisson -Boltzmann solution for low and moderate electrostatic strengths. Our results can be of great importance for systems where charged gels or gel-like structures interact in various solvents, including systems encapsulated by gels and microgels in confinement.
Level repulsion in the complex plane
International Nuclear Information System (INIS)
Mueller, M.; Rotter, I.; Technische Univ. Dresden
1995-02-01
We consider the spectral properties of a model quantum system describing the coupling of bound states to a number of decay channels. We describe the separation of a few modes from the set of all resonances during the transition from low to high coupling strength between bound and continuum states (trapping effect) leading at high coupling to the formation of two time scales in terms of the life times of the resonance states. In particular, we give a detailed analysis of the critical region where the system finds its new resonance structure. Eigenvalues, eigenfunctions and their degree of mixing in relation to the corresponding wavefunctions of the closed system as well as cross sections are studied analytically and numerically for the cases of two and four resonances. For a multi-resonance case the dependence of these quantities on the spectrum of the underlying closed system is studied. We find that the global reorganization of the spectrum in the high coupling regime can be traced back to local redistributions acting on an energy scale comparable to the widths of the interfering resonances. (orig.)
Imprisoned in disgust: Roman Polanski's Repulsion
Laine, T.
2011-01-01
Noël Carroll has suggested that scary films scare because our emotions are structured by the disgusting and dangerous properties of the films’ monsters. By contrast, this essay argues that some scary films scare through more direct means than can be explained by entertaining in thought, say, the
Energy Technology Data Exchange (ETDEWEB)
Zhang, Kai; Fan, Meng; Liu, Yanhui; Schroers, Jan [Department of Mechanical Engineering and Materials Science, Yale University, New Haven, Connecticut 06520 (United States); Center for Research on Interface Structures and Phenomena, Yale University, New Haven, Connecticut 06520 (United States); Shattuck, Mark D. [Department of Mechanical Engineering and Materials Science, Yale University, New Haven, Connecticut 06520 (United States); Department of Physics and Benjamin Levich Institute, The City College of the City University of New York, New York, New York 10031 (United States); O’Hern, Corey S. [Department of Mechanical Engineering and Materials Science, Yale University, New Haven, Connecticut 06520 (United States); Center for Research on Interface Structures and Phenomena, Yale University, New Haven, Connecticut 06520 (United States); Department of Physics, Yale University, New Haven, Connecticut 06520 (United States); Department of Applied Physics, Yale University, New Haven, Connecticut 06520 (United States)
2015-11-14
When a liquid is cooled well below its melting temperature at a rate that exceeds the critical cooling rate R{sub c}, the crystalline state is bypassed and a metastable, amorphous glassy state forms instead. R{sub c} (or the corresponding critical casting thickness d{sub c}) characterizes the glass-forming ability (GFA) of each material. While silica is an excellent glass-former with small R{sub c} < 10{sup −2} K/s, pure metals and most alloys are typically poor glass-formers with large R{sub c} > 10{sup 10} K/s. Only in the past thirty years have bulk metallic glasses (BMGs) been identified with R{sub c} approaching that for silica. Recent simulations have shown that simple, hard-sphere models are able to identify the atomic size ratio and number fraction regime where BMGs exist with critical cooling rates more than 13 orders of magnitude smaller than those for pure metals. However, there are a number of other features of interatomic potentials beyond hard-core interactions. How do these other features affect the glass-forming ability of BMGs? In this manuscript, we perform molecular dynamics simulations to determine how variations in the softness and non-additivity of the repulsive core and form of the interatomic pair potential at intermediate distances affect the GFA of binary alloys. These variations in the interatomic pair potential allow us to introduce geometric frustration and change the crystal phases that compete with glass formation. We also investigate the effect of tuning the strength of the many-body interactions from zero to the full embedded atom model on the GFA for pure metals. We then employ the full embedded atom model for binary BMGs and show that hard-core interactions play the dominant role in setting the GFA of alloys, while other features of the interatomic potential only change the GFA by one to two orders of magnitude. Despite their perturbative effect, understanding the detailed form of the intermetallic potential is important for
Czech Academy of Sciences Publication Activity Database
Domański, T.; Žonda, M.; Pokorný, Vladislav; Górski, G.; Janiš, Václav; Novotný, T.
2017-01-01
Roč. 95, č. 4 (2017), s. 1-11, č. článku 045104. ISSN 2469-9950 R&D Projects: GA ČR GA15-14259S Institutional support: RVO:68378271 Keywords : Schrieffer-Wolf transformation * quantum dot * Anderson model * superconductivity * quantum Monte-Carlo Subject RIV: BM - Solid Matter Physics ; Magnetism OBOR OECD: Condensed matter physics (including formerly solid state physics, supercond.) Impact factor: 3.836, year: 2016
Energy Technology Data Exchange (ETDEWEB)
Guenther, Anja
2011-11-08
In this dissertation novel and already known molecular tellurium rings are presented in cluster compounds and quasi-one-dimensional coordination polymers. The cyclic, homonuclear units are always stabilized by coordination to electron-rich transition metal atoms, with the coordinating tellurium atoms acting as two-electron donors. As a synthesis route, the solid-state reaction in quartz glass vials was used uniformly. In addition to structural determination, the focus was on the characterization of the resulting compounds. For this purpose, resistance measurements were carried out on selected compounds, the magnetic behavior and the thermal degradation reactions were investigated and accompanying quantum chemical calculations were carried out. [German] In dieser Dissertation werden neuartige sowie bereits bekannte molekulare Tellurringe in Clusterverbindungen und quasi-eindimensionalen Koordinationspolymeren vorgestellt. Die Stabilisierung der zyklischen, homonuklearen Einheiten erfolgt dabei stets durch die Koordination an elektronenreiche Uebergangsmetallatome, wobei die koordinierenden Telluratome gegenueber diesen als Zwei-Elektronendonoren fungieren. Als Syntheseroute wurde dabei einheitlich auf die Festkoerperreaktion in Quarzglasampullen zurueckgegriffen. Neben der Strukturaufklaerung stand die Charakterisierung der erhaltenden Verbindungen im Fokus der Arbeit. Dazu wurden an ausgewaehlten Verbindungen Widerstandsmessungen durchgefuehrt, das magnetische Verhalten sowie die thermischen Abbaureaktionen untersucht und begleitende quantenchemische Rechnungen durchgefuehrt.
An exploratory study of proficient undergraduate Chemistry II students' application of Lewis's model
Lewis, Sumudu R.
cases where the algorithm cannot be applied. Additionally, the proficient students' understanding (i.e., representation, explanation and application) of the Valence Shell Electron-Pair Repulsion theory was accurate and precise, and they used the key terms in the correct context when explaining their reasoning. The results of this study can be of great importance to general chemistry and organic chemistry courses' instructors. This study identified students' baseline academic skills and abilities that lead to conceptual understanding of the essential concepts of covalent bonding and molecule structure, which instructors could use as a guide for developing instruction. Furthermore knowing the effective methods of reasoning the students use while applying Lewis's model, the instructors may be better informed and be able to better facilitate students' learning of Lewis' model and its application. Finally, the ideas and methods used in this study can be of value to chemistry education researchers to learn more about developing proficiency through reasoning methods in other chemistry concepts.
In-gap corner states in core-shell polygonal quantum rings.
Sitek, Anna; Ţolea, Mugurel; Niţă, Marian; Serra, Llorenç; Gudmundsson, Vidar; Manolescu, Andrei
2017-01-10
We study Coulomb interacting electrons confined in polygonal quantum rings. We focus on the interplay of localization at the polygon corners and Coulomb repulsion. Remarkably, the Coulomb repulsion allows the formation of in-gap states, i.e., corner-localized states of electron pairs or clusters shifted to energies that were forbidden for non-interacting electrons, but below the energies of corner-side-localized states. We specify conditions allowing optical excitation to those states.
In-gap corner states in core-shell polygonal quantum rings
Sitek, Anna; Ţolea, Mugurel; Niţă, Marian; Serra, Llorenç; Gudmundsson, Vidar; Manolescu, Andrei
2017-01-01
We study Coulomb interacting electrons confined in polygonal quantum rings. We focus on the interplay of localization at the polygon corners and Coulomb repulsion. Remarkably, the Coulomb repulsion allows the formation of in-gap states, i.e., corner-localized states of electron pairs or clusters shifted to energies that were forbidden for non-interacting electrons, but below the energies of corner-side-localized states. We specify conditions allowing optical excitation to those states.
Exponential Repulsion Improves Structural Predictability of Molecular Docking
Czech Academy of Sciences Publication Activity Database
Bazgier, Václav; Berka, K.; Otyepka, M.; Banáš, P.
2016-01-01
Roč. 37, č. 28 (2016), s. 2485-2494 ISSN 0192-8651 Institutional support: RVO:61389030 Keywords : cyclin-dependent kinases * structure-based design * scoring functions * cdk2 inhibitors * force-field * ligand interactions * drug discovery * purine * potent * protein-kinase-2 * molecular docking * dock 6.6 * drug design * cyclin-dependent kinase 2 * directory of decoys Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.229, year: 2016
Repulsive and attractive timelike singularities in vacuum cosmologies
International Nuclear Information System (INIS)
Miller, B.D.
1979-01-01
Spherically symmetric cosmologies whose big bang is partially spacelike and partially timelike are constrained to occur only in the presence of certain types of matter, and in such cosmologies the timelike part of the big bang is a negative-mass singularity. In this paper examples are given of cylindrically symmetric cosmologies whose big bang is partially spacelike and partially timelike. These cosmologies are vacuum. In some of them, the timelike part of the big bang is clearly a (generalized) negative-mass singularity, while in others it is a (generalized) positive-mass singularity
Vortex lattices in binary mixtures of repulsive superfluids
Mingarelli, Luca; Keaveny, Eric E.; Barnett, Ryan
2018-04-01
We present an extension of the framework introduced in previous work [L. Mingarelli, E. E. Keaveny, and R. Barnett, J. Phys.: Condens. Matter 28, 285201 (2016), 10.1088/0953-8984/28/28/285201] to treat multicomponent systems, showing that new degrees of freedom are necessary in order to obtain the desired boundary conditions. We then apply this extended framework to the coupled Gross-Pitaevskii equations to investigate the ground states of two-component systems with equal masses, thereby extending previous work in the lowest Landau limit [E. J. Mueller and T.-L. Ho, Phys. Rev. Lett. 88, 180403 (2002), 10.1103/PhysRevLett.88.180403] to arbitrary interactions within Gross-Pitaevskii theory. We show that away from the lowest Landau level limit, the predominant vortex lattice consists of two interlaced triangular lattices. Finally, we derive a linear relation which accurately describes the phase boundaries in the strong interacting regimes.
RGM is a repulsive guidance molecule for retinal axons
DEFF Research Database (Denmark)
Monnier, Philippe P; Sierra, Ana; Macchi, Paolo
2002-01-01
with known guidance cues, and its messenger RNA is distributed in a gradient with increasing concentration from the anterior to posterior pole of the embryonic tectum. Recombinant RGM at low nanomolar concentration induces collapse of temporal but not of nasal growth cones and guides temporal retinal axons...
Attractive and repulsive quantum forces from dimensionality of space
DEFF Research Database (Denmark)
Bialynicki-Birula, I.; Cirone, M.A.; Dahl, Jens Peder
2002-01-01
Two particles of identical mass attract and repel each other even when there exist no classical external forces and their average relative momentum vanishes. This quantum force depends crucially on the number of dimensions of space.......Two particles of identical mass attract and repel each other even when there exist no classical external forces and their average relative momentum vanishes. This quantum force depends crucially on the number of dimensions of space....
Level repulsion, nuclear chaos, and conserved quantum numbers
International Nuclear Information System (INIS)
Garrett, J.D.
1993-01-01
A statistical analysis of the distribution of level spacings for states with the same spin and parity is described in which the average spacing is calculated for the total ensemble. Though the resulting distribution of level spacings for states of deformed nuclei with Z = 62 - 75 and A = 155 - 185 is the closest to that of a Poisson distribution yet obtained for nuclear levels, significant deviations are observed for small level spacings. Many, but not all, of the very closely-spaced levels have K-values differing by several units. The analysis of level spacings in 157 Ho indicate that considerable caution should be excerised when drawing conclusions from such an analysis for a single deformed nucleus, since the sizable number of spacings that can be obtained from a few rotational bands are not all independent
Modeling Repulsive Gravity with Creation R. G. Vishwakarma & J. V. ...
Indian Academy of Sciences (India)
nation to the various explosive phenomena occurring in local (z < 0.1) and extra galactic ... to scalar field models called quintessence whose function is to cause the scale factor .... to be general outliers which are missed by all the models.
Repulsive Casimir force at zero and finite temperature
International Nuclear Information System (INIS)
Lim, S C; Teo, L P
2009-01-01
We study the zero and finite temperature Casimir force acting on a perfectly conducting piston with arbitrary cross section moving inside a closed cylinder with infinitely permeable walls. We show that at any temperature, the Casimir force always tends to move the piston away from the walls and toward its equilibrium position. In the case of a rectangular piston, exact expressions for the Casimir force are derived. In the high-temperature regime, we show that the leading term of the Casimir force is linear in temperature and therefore the Casimir force has a classical limit. Due to duality, all these results also hold for an infinitely permeable piston moving inside a closed cylinder with perfectly conducting walls.
Nuclear level repulsion, order vs. chaos and conserved quantum numbers
International Nuclear Information System (INIS)
Garrett, J.D.
1995-01-01
A statistical analysis of the distribution of level spacings for states with the same angular momentum and parity is described in which the average spacing is calculated for the total ensemble. Though the resulting distribution of level spacings for states of deformed nuclei with Z = 62-75 and A = 155-185 is the closest to that of a Poisson distribution yet obtained for nuclear levels, significant deviations are observed for small level spacings. Many, but not all, of the very closely-spaced levels have K-values differing by several units. (orig.)
Traversable wormholes without exotic matter in multimetric repulsive gravity
Hohmann, Manuel
2014-04-01
We present a static, spherically symmetric, traversable wormhole solution to multimetric gravity which is sustained by only nonexotic matter, i.e., matter which satisfies all energy conditions. The possibility of this solution arises from the fact that under certain conditions the multimetric gravitational field equations reduce to the Einstein equations, but with a negative effective gravitational constant. We show that the Arnowitt-Deser-Misner mass of this wormhole vanishes, so that it appears massless to observers in the asymptotically flat spacetime. We finally speculate on the feasibility of creating and maintaining this type of wormhole by an advanced civilization.
CMS Collaboration
2012-01-01
A search for central exclusive $\\gamma\\gamma$ production, $\\text{p} \\text{p} \\to \\text{p}+\\gamma\\gamma+\\text{p}$, and an observation of central exclusive $\\text{e}^+\\text{e}^-$ production, $\\text{p}\\text{p} \\to \\text{p}+\\text{e}^+\\text{e}^-+\\text{p}$, in proton-proton collisions at $\\sqrt{s}=7$ Te\\hspace{-.08em}V are presented using a data sample corresponding to an integrated luminosity of 36\\,$\\text{pb}^{-\\text{1}}$ recorded by the CMS experiment at the LHC. The exclusive $\\gamma\\gamma$ event signature requires two photon candidates, each with transverse energy $E_{\\text{T}} > 5.5$ Ge\\hspace{-.08em}V and pseudorapidity $|\\eta| 5.5$ Ge\\hspace{-.08em}V and $|\\eta(\\gamma)| 5.5$ Ge\\hspace{-.08em}V and $|\\eta| < 2.5$, and no other particles detected in the region $|\\eta|<5.2$. Seventeen exclusive $\\text{e}^+\\text{e}^-$ candidates on a background of $0.84\\pm0.28$\\,(stat.) events are observed, while the theoretical quantum electrodynamics prediction is $16.5\\pm1.7\\,\\text{(theo.)}\\pm1.2\\,\\text{(syst.)}$ eve...
International Nuclear Information System (INIS)
Meer, R. van; Gritsenko, O. V.; Baerends, E. J.
2014-01-01
Time dependent density matrix functional theory in its adiabatic linear response formulation delivers exact excitation energies ω α and oscillator strengths f α for two-electron systems if extended to the so-called phase including natural orbital (PINO) theory. The Löwdin-Shull expression for the energy of two-electron systems in terms of the natural orbitals and their phases affords in this case an exact phase-including natural orbital functional (PILS), which is non-primitive (contains other than just J and K integrals). In this paper, the extension of the PILS functional to N-electron systems is investigated. With the example of an elementary primitive NO functional (BBC1) it is shown that current density matrix functional theory ground state functionals, which were designed to produce decent approximations to the total energy, fail to deliver a qualitatively correct structure of the (inverse) response function, due to essential deficiencies in the reconstruction of the two-body reduced density matrix (2RDM). We now deduce essential features of an N-electron functional from a wavefunction Ansatz: The extension of the two-electron Löwdin-Shull wavefunction to the N-electron case informs about the phase information. In this paper, applications of this extended Löwdin-Shull (ELS) functional are considered for the simplest case, ELS(1): one (dissociating) two-electron bond in the field of occupied (including core) orbitals. ELS(1) produces high quality ω α (R) curves along the bond dissociation coordinate R for the molecules LiH, Li 2 , and BH with the two outer valence electrons correlated. All of these results indicate that response properties are much more sensitive to deficiencies in the reconstruction of the 2RDM than the ground state energy, since derivatives of the functional with respect to both the NOs and the occupation numbers need to be accurate
Grant, Paul
2014-03-01
This talk will reprise a personal journey by the speaker in industrial and applied physics, commencing with his employment by IBM at age 17 in the early 1950s, and continuing through his corporate sponsored undergraduate and graduate years at Clarkson and Harvard Universities, resulting in 1965 in a doctorate in applied physics from the latter. He was subsequently assigned by IBM to its research division in San Jose (now Almaden), where he initially carried out both pure and applied theoretical and experimental investigations encompassing a broad range of company-related product technologies...storage, display, printer and data acquisition hardware and software. In 1973, he undertook performing DFT and quantum Monte Carlo calculations in support of group research in the then emerging field of organic and polymer superconductors, a very esoteric pursuit at the time. Following upon several corporate staff assignments involving various product development and sales strategies, in 1982 he was appointed manager of the cooperative phenomena group in the Almaden Research Center, which beginning in early 1987, made significant contributions to both the basic science and applications of high temperature superconductivity (HTSC). In 1993, after a 40-year career, he retired from IBM to accept a Science Fellow position at the Electric Power Research Institute (EPRI) where he funded power application development of superconductivity. In 2004, he retired from his EPRI career to undertake ``due diligence'' consulting services in support of the venture capital community in Silicon Valley. As a ``hobby,'' he currently pursues and publishes DFT studies in hope of discovering the pairing mechanism of HTSC. In summary, the speaker's career in industrial and applied physics demonstrates one can combine publishing a record three PRLs in one month with crawling around underground in substations with utility lineman helping install superconducting cables, along the way publishing 10 patents, conducting numerous interviews with the national media, serving a sabbatical as visiting professor at the National University of Mexico, writing review articles, commentaries and book reviews for Scientific American, Physics World and Nature and, most importantly, having lots of fun at the end of the day!
Belmonte, Donato; Gatti, Carlo; Ottonello, Giulio; Richet, Pascal; Vetuschi Zuccolini, Marino
2016-11-10
Thermodynamic and thermophysical properties of Na 2 SiO 3 in the Cmc2 1 structural state are computed ab initio using the hybrid B3LYP density functional method. The static properties at the athermal limit are first evaluated through a symmetry-preserving relaxation procedure. The thermodynamic properties that depend on vibrational frequencies, viz., heat capacities, thermal expansion, thermal derivative of the bulk modulus, thermal correction to internal energy, enthalpy, and Gibbs free energy, are then computed in the framework of quasi-harmonic approximation. Acoustic branches are computed by solving the Christoffel determinant and are assumed to follow sine wave dispersion when traveling within the Brillouin zone. The procedure generates several thermo-physical properties of interest in materials science and geophysics (transverse and longitudinal wave velocities, shear modulus, Young modulus, Poisson ratio) all consistent with experimentally determined properties. A representative cluster is then abstracted from the cell and a detailed electron localization/delocalization analysis is performed on it, in the ground state geometry, and on deformed states imposed by two peculiar mixed asymmetric stretching/bending modes affecting the silicate chain that, according to literature data, have anomalous mode Grüneisen parameters. A Bader analysis reveals an intriguing feature associated with these deformations: an increase in the covalence of the Si-O bond that strengthens the linkage opposing the weakening induced by thermal stress. Finally, on the same cluster, the Ramsey contributions to the J NM coupling are evaluated by the gauge-independent atomic orbital method. The calculated isotropic chemical shifts of both 23 Na and 29 Si are again in substantial agreement with observations.
Orbital correlation effects. II. Potential curve and ionization potential of boron hydride
International Nuclear Information System (INIS)
Mehler, E.L.; Van der Vele, G.A.; Nieuwpoort, W.C.
1975-01-01
With the help of the independent pair-potential approximation (IPPA) the valence-shell correlation effects in BH have been calculated at nine internuclear separations. The results are compared with several other methods, including the coupled electron pair approximation (CEPA) and a full configuration interaction expansion. The stability of the IPPA against a unitary transformation of the occupied orbitals has also been investigated, and it is shown that the IPPA is nearly invariant against such transformations. The Dunham procedure has been applied to the results, and the spectroscopic constants obtained from the various approximations are compared. It is furthermore demonstrated that many of the defects present in the Hartree--Fock part of the potential curve and arising from the use of medium-quality basis sets can be eliminated by combining the correlation results with Hartree--Fock results from good-quality basis sets and reapplying the Dunham procedure. Finally the IPPA has been applied to BH + , and the first vertical ionization potential of BH was determined
International Nuclear Information System (INIS)
Blockus, D.; Dunwoodie, W.; Leith, D.W.G.S.
1981-07-01
The production of prompt electron-positron pairs in 16 GeV/c π - p collisions has been measured using the LASS spectrometer at SLAC. An excess of events is observed above the estimated contributions of direct and Dalitz decay of known resonances in the kinematic range defined by 0.1 less than or equal to x less than or equal to 0.45, 0 less than or equal to P/sub T/ less than or equal to 0.8 GeV/c and 0.2 less than or equal to M(e + e - ) less than or equal to 0.7 GeV/c 2 . The excess signal decreases slowly with increasing M, but exhibits very steep x and P/sub T/ 2 dependence. The contribution of this signal to the e + e - /π + π - and γ/π ratios is discussed. Detailed comparisons are made between e + e - distributions and the corresponding low mass μ + μ - distributions, and a simple production mechanism is proposed which describes the 16 GeV/c data well. The implications for direct photon production are presented, and it is shown that the model provides simultaneously a good description of the experimental data on the (e/π) and (μ/π) ratios for p/sub T/ < 1 GeV/c
Energy Technology Data Exchange (ETDEWEB)
Blockus, D.; Dunwoodie, W.; Leith, D.W.G.S.
1981-07-01
The production of prompt electron-positron pairs in 16 GeV/c ..pi../sup -/p collisions has been measured using the LASS spectrometer at SLAC. An excess of events is observed above the estimated contributions of direct and Dalitz decay of known resonances in the kinematic range defined by 0.1 less than or equal to x less than or equal to 0.45, 0 less than or equal to P/sub T/ less than or equal to 0.8 GeV/c and 0.2 less than or equal to M(e/sup +/e/sup -/) less than or equal to 0.7 GeV/c/sup 2/. The excess signal decreases slowly with increasing M, but exhibits very steep x and P/sub T//sup 2/ dependence. The contribution of this signal to the e/sup +/e/sup -//..pi../sup +/..pi../sup -/ and ..gamma../..pi.. ratios is discussed. Detailed comparisons are made between e/sup +/e/sup -/ distributions and the corresponding low mass ..mu../sup +/..mu../sup -/ distributions, and a simple production mechanism is proposed which describes the 16 GeV/c data well. The implications for direct photon production are presented, and it is shown that the model provides simultaneously a good description of the experimental data on the (e/..pi..) and (..mu../..pi..) ratios for p/sub T/ < 1 GeV/c.
Energy Technology Data Exchange (ETDEWEB)
Krivdin, L.B.; Shcherbakov, V.V.; Glukhikh, N.G.; Sigalov, V.M.; Kalabin, G.A.
1987-07-10
Vinyl ethers were prepared by the well-known Favorskii-Shostakovskii method. The purity of the compounds was controlled by GLC and by the PMR and /sup 13/C NMR spectra. The proximity of sp/sup 7/-hybridized unshared pair of oxygen atoms result in a secondary, positive contribution in the constant of spin-spin interaction between neighboring carbon nuclei in the aromatic ring.
Modelling of three-body effects in a double continuum
International Nuclear Information System (INIS)
Tweed, R.J.; Tannous, C.; Marchalant, P.
1993-01-01
Theoretical calculations of double ionisation by electron or photon impact require a final state wavefunction which takes account both of the Coulomb repulsion between the pair of free electrons and of their interaction with the residual ionic core. It is desirable that this should be separable so as to facilitate the introduction of electron-pair correlations in the initial state wavefunction for the collision system. We propose a method for calculating coupled classical trajectories for the free electrons and deducing from these potentials from which their quantum mechanical wavefunctions may be obtained. Test calculations are reported for electron impact single ionisation of hydrogen. (orig.)
Ferromagnetic pairing states on two-coupled chains
International Nuclear Information System (INIS)
Tanaka, Akinori
2008-01-01
We propose a concrete model which exhibits ferromagnetism and electron-pair condensation simultaneously. The model is defined on two chains and consists of the electron hopping term, the on-site Coulomb repulsion and a ferromagnetic interaction which describes ferromagnetic coupling between two electrons, one on a bond in a chain and the other on a site in the other chain. It is rigorously shown that the model has fully-polarized ferromagnetic pairing ground states. The higher dimensional version of the model is also presented
Attraction and repulsion of magnetic or magnetizable objects to and from a sensor surface
2008-01-01
The present invention provides a magnetic sensor device a first magnetic field generating means for attracting magnetic or magnetizable objects, e.g. magnetic particles, to a sensor surface and a second magnetic field generating means for, in combination with the first magnetic field, repelling
Heat conduction in a chain of colliding particles with a stiff repulsive potential
Gendelman, Oleg V.; Savin, Alexander V.
2016-11-01
One-dimensional billiards, i.e., a chain of colliding particles with equal masses, is a well-known example of a completely integrable system. Billiards with different particle masses is generically not integrable, but it still exhibits divergence of a heat conduction coefficient (HCC) in the thermodynamic limit. Traditional billiards models imply instantaneous (zero-time) collisions between the particles. We relax this condition of instantaneous impact and consider heat transport in a chain of stiff colliding particles with the power-law potential of the nearest-neighbor interaction. The instantaneous collisions correspond to the limit of infinite power in the interaction potential; for finite powers, the interactions take nonzero time. This modification of the model leads to a profound physical consequence—the probability of multiple (in particular triple) -particle collisions becomes nonzero. Contrary to the integrable billiards of equal particles, the modified model exhibits saturation of the heat conduction coefficient for a large system size. Moreover, the identification of scattering events with triple-particle collisions leads to a simple definition of the characteristic mean free path and a kinetic description of heat transport. This approach allows us to predict both the temperature and density dependencies for the HCC limit values. The latter dependence is quite counterintuitive—the HCC is inversely proportional to the particle density in the chain. Both predictions are confirmed by direct numerical simulations.
Itoh, Satoru G; Okumura, Hisashi
2013-03-30
We propose a new type of the Hamiltonian replica-exchange method (REM) for molecular dynamics (MD) and Monte Carlo simulations, which we refer to as the Coulomb REM (CREM). In this method, electrostatic charge parameters in the Coulomb interactions are exchanged among replicas while temperatures are exchanged in the usual REM. By varying the atom charges, the CREM overcomes free-energy barriers and realizes more efficient sampling in the conformational space than the REM. Furthermore, this method requires only a smaller number of replicas because only the atom charges of solute molecules are used as exchanged parameters. We performed Coulomb replica-exchange MD simulations of an alanine dipeptide in explicit water solvent and compared the results with those of the conventional canonical, replica exchange, and van der Waals REMs. Two force fields of AMBER parm99 and AMBER parm99SB were used. As a result, the CREM sampled all local-minimum free-energy states more frequently than the other methods for both force fields. Moreover, the Coulomb, van der Waals, and usual REMs were applied to a fragment of an amyloid-β peptide (Aβ) in explicit water solvent to compare the sampling efficiency of these methods for a larger system. The CREM sampled structures of the Aβ fragment more efficiently than the other methods. We obtained β-helix, α-helix, 3(10)-helix, β-hairpin, and β-sheet structures as stable structures and deduced pathways of conformational transitions among these structures from a free-energy landscape. Copyright © 2012 Wiley Periodicals, Inc.
Bifurcation study of phase oscillator systems with attractive and repulsive interaction
Burylko, Oleksandr; Kazanovich, Yakov; Borisyuk, Roman
2014-08-01
We study a model of globally coupled phase oscillators that contains two groups of oscillators with positive (synchronizing) and negative (desynchronizing) incoming connections for the first and second groups, respectively. This model was previously studied by Hong and Strogatz (the Hong-Strogatz model) in the case of a large number of oscillators. We consider a generalized Hong-Strogatz model with a constant phase shift in coupling. Our approach is based on the study of invariant manifolds and bifurcation analysis of the system. In the case of zero phase shift, various invariant manifolds are analytically described and a new dynamical mode is found. In the case of a nonzero phase shift we obtained a set of bifurcation diagrams for various systems with three or four oscillators. It is shown that in these cases system dynamics can be complex enough and include multistability and chaotic oscillations.
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.
International Nuclear Information System (INIS)
Niehaus, T A; Suhai, S; March, N H
2008-01-01
Holas, Howard and March (2003 Phys. Lett. A 310 451) have obtained analytic solutions for ground-state properties of a whole family of two-electron spin-compensated harmonically confined model atoms whose different members are characterized by a specific interparticle potential energy u(r 12 ). Here, we make a start on the dynamic generalization of the harmonic external potential, the motivation being the serious criticism levelled recently against the foundations of time-dependent density-functional theory (e.g., Schirmer and Dreuw 2007 Phys. Rev. A 75 022513). In this context, we derive a simplified expression for the time-dependent electron density for arbitrary interparticle interaction, which is fully determined by a one-dimensional non-interacting Hamiltonian. Moreover, a closed solution for the momentum space density in the Moshinsky model is obtained
Repulsive fluxons in a stack of Josephson junctions perturbed by a cavity
DEFF Research Database (Denmark)
Madsen, Søren; Pedersen, Niels Falsig; Christiansen, Peter Leth
2008-01-01
The BSCCO type intrinsic Josephson junction has been modeled as a stack of inductively coupled long Josephson junctions, which were described by a system of coupled sine-Gordon equations. In a system of 10 long Josephson junctions coupled to a linear cavity, we numerically investigate how...... of the inductive coupling strength, we investigate the cavity current, fluxon phase difference, and current–voltage characteristic. The stack-cavity system with in-phase fluxon motion may be utilized as a THz oscillator....
Periodic solutions to singular second order differential equations: the repulsive case
Czech Academy of Sciences Publication Activity Database
Hakl, Robert; Torres, P.J.; Zamora, M.
2012-01-01
Roč. 39, č. 2 (2012), s. 199-220 ISSN 1230-3429 Institutional support: RVO:67985840 Keywords : singular nonlinear boundary value problem * positive solutions * periodic solutions Subject RIV: BA - General Mathematics Impact factor: 1.099, year: 2012
Stabilization of thin liquid films by repulsive van der waals force
Li, Erqiang; Vakarelski, Ivan Uriev; Chan, Derek Y C; Thoroddsen, Sigurdur T
2014-01-01
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
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
pure form using degenerate Fermi gases. However, there has not been such a realization of the impurity problem in a bosonic reservoir so far. Here, we use radio frequency spectroscopy of ultracold bosonic $^{39}$K atoms to experimentally demonstrate the existence of a well-defined quasiparticle state...... results show that the spectral response consists of a well-defined quasiparticle peak at weak coupling and a continuum of excited many-body states. For increasing interaction strength, the spectrum is strongly broadened and becomes dominated by the many-body continuum, but no significant effects of three...
'You're repulsive': Limits to acceptable drunken comportment for young adults.
MacLean, Sarah; Pennay, Amy; Room, Robin
2018-03-01
Researchers have described a 'culture of intoxication' among young people. Yet drunkenness remains a socially risky practice with potential to evoke emotions of irritation and even disgust. We consider intoxicated practices that young adults in Melbourne, Australia, described as distasteful, to identify contemporary cultural forces that constrain intoxication and limit how it is enacted. Interviews were conducted with 60 participants in Melbourne, Australia, each with recent drinking experience. Participants were asked to provide accounts of moments when they regarded their own or others' drunken comportment as unsociable or unpleasant. Transcripts were analysed to identify recurrent themes. Despite amusement when recounting drunken antics, almost everyone in the study identified some discomfort at their own or other's drunkenness. We describe four interacting domains where lines delineating acceptable comportment appear be drawn. The first concerns intoxicated practices. Unpleasant drunken comportment often entailed a sense that the drunk person had disturbed others through an overflow of the self - extruding intimacy, sexuality, violence or bodily fluids. The second domain was gendering, with women vulnerable to being regarded as sexually inappropriate, and men as threatening. Third, the settings where intoxicated behaviour occurred influenced whether intoxicated people risked censure. Finally, the relationships between the drunk person and others, including their respective social positions and drinking patterns, shaped how they were perceived. The capacity of alcohol to render people more open to the world is both sought and reviled. It is important to recognise that there remain limits on acceptable drunken comportment, although these are complex and contingent. These limits are enforced via people's affective responses to drunkenness. This is form of alcohol harm reduction that occurs outside of public health intervention. Thus, cultures that constrain drinking should be supported wherever it is possible to do so without reinforcing stigmatising identities. Copyright © 2017 Elsevier B.V. All rights reserved.
Effects of Interaction Imbalance in a Strongly Repulsive One-Dimensional Bose Gas
Barfknecht, R. E.; Foerster, A.; Zinner, N. T.
2018-05-01
We calculate the spatial distributions and the dynamics of a few-body two-component strongly interacting Bose gas confined to an effectively one-dimensional trapping potential. We describe the densities for each component in the trap for different interaction and population imbalances. We calculate the time evolution of the system and show that, for a certain ratio of interactions, the minority population travels through the system as an effective wave packet.
Effects of interaction imbalance in a strongly repulsive one-dimensional Bose gas
DEFF Research Database (Denmark)
Barfknecht, Rafael Emilio; Zinner, Nikolaj Thomas; Foerster, Angela
2018-01-01
We calculate the spatial distributions and the dynamics of a few-body two-component strongly interacting Bose gas confined to an effectively one-dimensional trapping potential. We describe the densities for each component in the trap for different interaction and population imbalances. We calculate...
Likos, Christos N; Mladek, Bianca M; Gottwald, Dieter; Kahl, Gerhard
2007-06-14
We demonstrate the accuracy of the hypernetted chain closure and of the mean-field approximation for the calculation of the fluid-state properties of systems interacting by means of bounded and positive pair potentials with oscillating Fourier transforms. Subsequently, we prove the validity of a bilinear, random-phase density functional for arbitrary inhomogeneous phases of the same systems. On the basis of this functional, we calculate analytically the freezing parameters of the latter. We demonstrate explicitly that the stable crystals feature a lattice constant that is independent of density and whose value is dictated by the position of the negative minimum of the Fourier transform of the pair potential. This property is equivalent with the existence of clusters, whose population scales proportionally to the density. We establish that regardless of the form of the interaction potential and of the location on the freezing line, all cluster crystals have a universal Lindemann ratio Lf=0.189 at freezing. We further make an explicit link between the aforementioned density functional and the harmonic theory of crystals. This allows us to establish an equivalence between the emergence of clusters and the existence of negative Fourier components of the interaction potential. Finally, we make a connection between the class of models at hand and the system of infinite-dimensional hard spheres, when the limits of interaction steepness and space dimension are both taken to infinity in a particularly described fashion.
Scheier, M F; Carver, C S
1977-09-01
Four experiments were conducted to study the effect of self-focused attention on affective reactions. In addition, the research was also intended to help resolve the controversy over attentional versus arousal explanations of self-awareness research. In Experiment 1, undergraduate men were asked to view and rate slides of nude women in the presence of a mirror or with no mirror. In Experiment 3, subjects were either exposed or not exposed to a mirror and read a set of mood statements which became either increasingly positive or increasingly negative. Experiments 2 and 4 conceptually replicated Experiments 1 and 3 by selecting subjects on the basis of private self-consciousness. In each study, self-focused attention increased the person's responsiveness to his transient affective state. The convergence between mirror-manipulated self-awareness and private self-consciousness was offered as support for an attentional interpretation of the findings. The implications of the research for self-awareness theory are discussed.
International Nuclear Information System (INIS)
Fujiwara, Shigeyasu; Sakata, Fumihiko
2003-01-01
In many quantum systems, random matrix theory has been used to characterize quantum level fluctuations, which is known to be a quantum correspondent to a regular-to-chaos transition in classical systems. We present a new qualitative analysis of quantum and classical fluctuation properties by exploiting correlation coefficients and variances. It is shown that the correlation coefficient of the quantum level density is roughly inversely proportional relation to the variance of consecutive phase-space point spacings on the Poincare section plane. (author)
Czech Academy of Sciences Publication Activity Database
Trnka, A.; Požgayová, Milica; Procházka, Petr; Čapek, Miroslav; Honza, Marcel
2016-01-01
Roč. 47, č. 2 (2016), s. 288-293 ISSN 0908-8857 R&D Projects: GA ČR(CZ) GAP506/12/2404 Institutional support: RVO:68081766 Keywords : brood parasitism * common cuckoo Cuculus canorus * malodorous secretion * nest predation * repellency Subject RIV: EG - Zoology Impact factor: 2.228, year: 2016
International Nuclear Information System (INIS)
Glasser, M.L.; March, N.H.; Nieto, L.M.
2010-01-01
This study is motivated by the very recent work on correlation energy as approximated by the Thomas-Fermi (TF) semiclassical limit [B.R. Landry, et al., Phys. Rev. Lett. 103 (2009) 066401]. In contrast, and motivated by the Hohenberg-Kohn theorem, our work is focussed primarily on the correlated TF ground-state density. We invoke directly the Holas et al. result that for two-fermion systems with harmonic trapping, the fermion-fermion interaction u simply adds to the trapping potential. We conclude this report with some results on correlation kinetic energy for two-fermion systems.
Prymidis, V.
2017-01-01
In this thesis we study emergent statistical properties of many-particle systems of self-propelled particles using computer simulations. Ensembles of self-propelled particles belong to the class of physical systems labeled active matter, a term that refers to systems whose individual components are
Far-UV photochemical bond cleavage of n-amyl nitrite: bypassing a repulsive surface.
Minitti, Michael P; Zhang, Yao; Rosenberg, Martin; Brogaard, Rasmus Y; Deb, Sanghamitra; Sølling, Theis I; Weber, Peter M
2012-01-19
We have investigated the deep-UV photoinduced, homolytic bond cleavage of amyl nitrite to form NO and pentoxy radicals. One-color multiphoton ionization with ultrashort laser pulses through the S(2) state resonance gives rise to photoelectron spectra that reflect ionization from the S(1) state. Time-resolved pump-probe photoionization measurements show that upon excitation at 207 nm, the generation of NO in the v = 2 state is delayed, with a rise time of 283 (16) fs. The time-resolved mass spectrum shows the NO to be expelled with a kinetic energy of 1.0 eV, which is consistent with dissociation on the S(1) state potential energy surface. Combined, these observations show that the first step of the dissociation reaction involves an internal conversion from the S(2) to the S(1) state, which is followed by the ejection of the NO radical on the predissociative S(1) state potential energy surface.
DEFF Research Database (Denmark)
Hrsak, Dalibor; Olsen, Jógvan Magnus Haugaard; Kongsted, Jacob
2017-01-01
Embedding techniques in combination with response theory represent a successful approach to calculate molecular properties and excited states in large molecular systems such as solutions and proteins. Recently, the polarizable embedding model has been extended by introducing explicit electronic...... densities of the molecules in the nearest environment, resulting in the polarizable density embedding (PDE) model. This improvement provides a better description of the intermolecular interactions at short distances. However, the electronic densities of the environment molecules are calculated in isolation...... interaction energies calculated on the basis of full quantum-mechanical calculations. The obtained optimal factors are used in PDE calculations of various ground- and excited-state properties of molecules embedded in solvents described as polarizable environments. © 2017 Wiley Periodicals, Inc....
International Nuclear Information System (INIS)
Fujiwara, Shigeyasu; Sakata, Fumihiko
2003-01-01
The quantum level fluctuation in various systems has been shown to be characterized by the random matrix theory, and to be related to a regular-to-chaos transition in classical system. We present a new qualitative analysis of quantum and classical fluctuation properties by exploiting correlation coefficients and variances. It is shown that the correlation coefficient of quantum level density is inversely proportional to the variance of consecutive phase-space point spacings on the Poincare section plane. (author)
International Nuclear Information System (INIS)
Oh, Jong-Seok; Choi, Seung-Hyun; Choi, Seung-Bok
2014-01-01
This paper presents control performances of a new type of four-degrees-of-freedom (4-DOF) haptic master that can be used for robot-assisted minimally invasive surgery (RMIS). By adopting a controllable electrorheological (ER) fluid, the function of the proposed master is realized as a haptic feedback as well as remote manipulation. In order to verify the efficacy of the proposed master and method, an experiment is conducted with deformable objects featuring human organs. Since the use of real human organs is difficult for control due to high cost and moral hazard, an excellent alternative method, the virtual reality environment, is used for control in this work. In order to embody a human organ in the virtual space, the experiment adopts a volumetric deformable object represented by a shape-retaining chain linked (S-chain) model which has salient properties such as fast and realistic deformation of elastic objects. In haptic architecture for RMIS, the desired torque/force and desired position originating from the object of the virtual slave and operator of the haptic master are transferred to each other. In order to achieve the desired torque/force trajectories, a sliding mode controller (SMC) which is known to be robust to uncertainties is designed and empirically implemented. Tracking control performances for various torque/force trajectories from the virtual slave are evaluated and presented in the time domain. (paper)
Czech Academy of Sciences Publication Activity Database
Anisimov, V.I.; Korotin, D. M.; Korotin, M. A.; Kozhevnikov, A, V.; Kuneš, Jan; Shorikov, A.O.; Skornyakov, S.L.; Streltsov, S. V.
2009-01-01
Roč. 21, č. 7 (2009), 075602/1-075602/7 ISSN 0953-8984 Institutional research plan: CEZ:AV0Z10100521 Keywords : iron pnictide * electronic correlations * dynamical mean-field theory Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 1.964, year: 2009
Liu, Xinyi; Uemura, Akiyoshi; Fukushima, Yoko; Yoshida, Yutaka; Hirashima, Masanori
2016-11-22
The vertebrate circulatory system is composed of closely related blood and lymphatic vessels. It has been shown that lymphatic vascular patterning is regulated by blood vessels during development, but its molecular mechanisms have not been fully elucidated. Here, we show that the artery-derived ligand semaphorin 3G (Sema3G) and the endothelial cell receptor PlexinD1 play a role in lymphatic vascular patterning. In mouse embryonic back skin, genetic inactivation of Sema3G or PlexinD1 results in abnormal artery-lymph alignment and reduced lymphatic vascular branching. Conditional ablation in mice demonstrates that PlexinD1 is primarily required in lymphatic endothelial cells (LECs). In vitro analyses show that Sema3G binds to neuropilin-2 (Nrp2), which forms a receptor complex with PlexinD1. Sema3G induces cell collapse in an Nrp2/PlexinD1-dependent manner. Our findings shed light on a molecular mechanism by which LECs are distributed away from arteries and form a branching network during lymphatic vascular development. Copyright Â© 2016 The Author(s). Published by Elsevier Inc. All rights reserved.
Valdiani, Alireza; Talei, Daryush; Javanmard, Arash; Tan, Soon Guan; Kadir, Mihdzar Abdul; Maziah, Mahmood
2014-06-01
Andrographis paniculata Nees. (AP) is a self-pollinated medicinal herb with a wide range of pharmaceutical properties, facing a low diversity in Malaysia. Cross-pollination of AP accessions leads to considerable rates of heterosis in the agro-morphological characteristics and anticancer phytochemicals of this eminent medicinal herb. However, the poor crossability of the plant at the interpopulation or intraspecific levels is an obstacle from the evolutionary and breeding points of view as an average of 4.56% crossability was recorded for AP in this study. Hence, this research aimed to elicit the impact of parental genetic distances (GDs) on the rate of crossability of AP using seven accessions in 21 possible cross combinations. To this end, a set of 55 randomly amplified polymorphic DNA (RAPD) primers and a total of 13 agro-morphological markers were employed to test the hypothesis. Twenty-two out of the 55 RAPD primers amplified a total of 257 bands of which 107 bands were found to be polymorphic. The principal component analysis (PCA) based on the RAPD markers revealed that the studied AP accessions were distributed to three distinct groups. Furthermore, it was noticed that even a minor increase in GD between two parents can cause a decline in their crossability. Unlike, the morphological-based GDs acted neutrally to crossability. This finding suggests that, despite the low genetic diversity among the Malaysian APs, a population prescreening using RAPD markers would be useful to enhance the rate of fruit set through selecting the genetically adjacent parents. Copyright © 2014 Elsevier B.V. All rights reserved.
Oh, Jong-Seok; Choi, Seung-Hyun; Choi, Seung-Bok
2014-01-01
This paper presents control performances of a new type of four-degrees-of-freedom (4-DOF) haptic master that can be used for robot-assisted minimally invasive surgery (RMIS). By adopting a controllable electrorheological (ER) fluid, the function of the proposed master is realized as a haptic feedback as well as remote manipulation. In order to verify the efficacy of the proposed master and method, an experiment is conducted with deformable objects featuring human organs. Since the use of real human organs is difficult for control due to high cost and moral hazard, an excellent alternative method, the virtual reality environment, is used for control in this work. In order to embody a human organ in the virtual space, the experiment adopts a volumetric deformable object represented by a shape-retaining chain linked (S-chain) model which has salient properties such as fast and realistic deformation of elastic objects. In haptic architecture for RMIS, the desired torque/force and desired position originating from the object of the virtual slave and operator of the haptic master are transferred to each other. In order to achieve the desired torque/force trajectories, a sliding mode controller (SMC) which is known to be robust to uncertainties is designed and empirically implemented. Tracking control performances for various torque/force trajectories from the virtual slave are evaluated and presented in the time domain.
Adav, Sunil S.; Hwa, Ho Hee; De Kleijn, Dominique; Sze, Siu Kwan
2015-01-01
Blood plasma is considered to be an excellent source of disease biomarkers because it contains proteins, lipids, metabolites, cell, and cell-derived extracellular vesicles from different cellular origins including diseased tissues. Most secretory and membranous proteins that can be found in plasma
DEFF Research Database (Denmark)
Loft, Niels Jakob; Salami Dehkharghani, Amin; Mehta, N. P.
2015-01-01
We study a three-body system with zero-range interactions in a one-dimensional harmonic trap. The system consists of two spin-polarized fermions and a third particle which is distinct from two others (2+1 system). First we assume that the particles have equal masses. For this case the system in t...
Francisco Sánchez-Royo, Juan
2012-12-01
The two-dimensional conducting properties of the Si(111) \\sqrt {3} \\times \\sqrt {3} surface doped by the charge surface transfer mechanism have been calculated in the frame of a semiclassical Drude-Boltzmann model considering donor scattering mechanisms. To perform these calculations, the required values of the carrier effective mass were extracted from reported angle-resolved photoemission results. The calculated doping dependence of the surface conductance reproduces experimental results reported and reveals an intricate metallization process driven by disorder and assisted by interband interactions. The system should behave as an insulator even at relatively low doping due to disorder. However, when doping increases, the system achieves to attenuate the inherent localization effects introduced by disorder and to conduct by percolation. The mechanism found by the system to conduct appears to be connected with the increasing of the carrier effective mass observed with doping, which seems to be caused by interband interactions involving the conducting band and deeper ones. This mass enhancement reduces the donor Bohr radius and, consequently, promotes the screening ability of the donor potential by the electron gas.
International Nuclear Information System (INIS)
Magno, C.; Milazzo, M.; Pizzi, C.; Porro, F.; Rota, A.; Riccobono, G.
1979-01-01
A critical survey has been made of the currently accepted BEA theory for inner-shell atomic-ionization processes. This review has led to the introduction of an effective ion energy which accounts for the slowing-down of the ion in the nuclear Coulomb field. The effect of the ion deflection, also due to the nuclear Coulomb field, is analyzed. Relativistic effects in the collision of ions with K-shell electrons have been taken into account. A tentative qualitative explanation for the experimentally observed nonexistence of a threshold energy for ionization is given in the framework of the BEA theory. Ionization cross-sections for Rb, Sr, Zr, Cd, In, Sb, W by protons in the energy range from 500 keV to 3 MeV have been measured. Also measurements of ionization cross-sections by deuterons in the energy range from 800 keV to 2.6 MeV on Rb, Sr, Zr, Cd, Sb and by He ions in the energy range from 1.4 MeV to 2.8 MeV on Cd and Sb have been performed. Results are compared with those of other authors and in the context of the corrections introduced in the BEA theory. (author)
Directory of Open Access Journals (Sweden)
Piliang Hao
Full Text Available Protein post-translational modifications (PTMs are regulated separately from protein expression levels. Thus, simultaneous characterization of the proteome and its PTMs is pivotal to an understanding of protein regulation, function and activity. However, concurrent analysis of the proteome and its PTMs by mass spectrometry is a challenging task because the peptides bearing PTMs are present in sub-stoichiometric amounts and their ionization is often suppressed by unmodified peptides of high abundance. We describe here a method for concurrent analysis of phosphopeptides, glycopeptides and unmodified peptides in a tryptic digest of rat kidney tissue with a sequence of ERLIC and RP-LC-MS/MS in a single experimental run, thereby avoiding inter-experimental variation. Optimization of loading solvents and elution gradients permitted ERLIC to be performed with totally volatile solvents. Two SCX and four ERLIC gradients were compared in details, and one ERLIC gradient was found to perform the best, which identified 2929 proteins, 583 phosphorylation sites in 338 phosphoproteins and 722 N-glycosylation sites in 387 glycoproteins from rat kidney tissue. Two hundred low-abundance proteins with important functions were identified only from the glyco- or phospho-subproteomes, reflecting the importance of the enrichment and separation of modified peptides by ERLIC. In addition, this strategy enables identification of unmodified and corresponding modified peptides (partial phosphorylation and N-glycosylation from the same protein. Interestingly, partially modified proteins tend to occur on proteins involved in transport. Moreover, some membrane or extracellular proteins, such as versican core protein and fibronectin, were found to have both phosphorylation and N-glycosylation, which may permit an assessment of the potential for cross talk between these two vital PTMs and their roles in regulation.
Ancilotto, Francesco; Rossini, Davide; Pilati, Sebastiano
2018-04-01
The dynamics of a one-dimensional two-component Fermi gas in the presence of a quasiperiodic optical lattice (OL) is investigated by means of a density functional theory approach. Inspired by the protocol implemented in recent cold-atom experiments—designed to identify the many-body localization transition—we analyze the relaxation of an initially prepared imbalance between the occupation number of odd and of even sites. For quasidisorder strength beyond the Anderson localization transition, the imbalance survives for long times, indicating the inability of the system to reach local equilibrium. The late-time value of the imbalance diminishes for increasing interaction strength. Close to the critical quasidisorder strength corresponding to the noninteracting (Anderson) transition, the interacting system displays an extremely slow relaxation dynamics, consistent with subdiffusive behavior. The amplitude of the imbalance fluctuations around its running average is found to decrease with time, and such damping is more effective with increasing interaction strengths. While our study addresses the setup with two equally intense OLs, very similar effects due to interactions have been observed also in recent cold-atom experiments performed in the tight-binding regime, i.e., where one of the two OLs is very deep and the other is much weaker.
International Nuclear Information System (INIS)
Ghrayeb, R.; Purushotham, M.; Hou, M.; Bauer, E.
1987-01-01
Low-energy ion scattering is used in combination with computer simulation to study the interaction potential between 600-eV potassium ions and atoms in metallic surfaces. A special algorithm is described which is used with the computer simulation code marlowes. This algorithm builds up impact areas on the simulated solid surface from which scattering cross sections can be estimated with an accuracy better than 1%. This can be done by calculating no more than a couple of thousand trajectories. The screening length in the Moliere approximation to the Thomas-Fermi potential is fitted in such a way that the ratio between the calculated cross sections for double and single scattering matches the scattering intensity ratio measured experimentally and associated with the same mechanisms. The consistency of the method is checked by repeating the procedure for different incidence conditions and also by predicting the intensities associated with other surface scattering mechanisms. The screening length estimates are found to be insensitive to thermal vibrations. The calculated ratios between scattering cross sections by different processes are suggested to be sensitive enough to the relative atomic positions in order to be useful in surface-structure characterization
One hundred years of Lewis Chemical Bond!
Indian Academy of Sciences (India)
2016-09-20
Sep 20, 2016 ... Chemists knew how many electrons are there in each element and were also aware of stable electronic configurations. For example, 'inert gases' having. 8 electrons in the valence shell (now known as s and p orbitals) were very stable. Bonding in polar molecules, called electrovalent those days, such as ...
International Nuclear Information System (INIS)
Hemmers, O.; Lindle, D.W.; Baker, J.; Hudson, A.; Lotrakul, M.; Tran, I.C.; Guillemin, R.; Stolte, W.C.; Wolska, A.; Yu, S.W.; Kanter, E.P.; Kraessig, B.; Southworth, S.H.; Wehlitz, R.; Rolles, D.; Amusia, M.Ya.; Cheng, K.T.; Chernysheva, L.V.; Johnson, W.R.; Manson, S.T.
2003-01-01
The Xe 5s nondipole photoelectron parameter γ is obtained experimentally and theoretically from threshold to ∼200 eV photon energy. Significant nondipole effects are seen even in the threshold region of this valence shell photoionization. In addition, contrary to previous understanding, clear evidence of interchannel coupling among quadrupole photoionization channels is found
Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the lanthanides La–Lu
Dyall, K.G.; Gomes, A.S.P.; Visscher, L.
2010-01-01
Relativistic basis sets of double-zeta, triple-zeta, and quadruple-zeta quality have been optimized for the lanthanide elements La-Lu. The basis sets include SCF exponents for the occupied spinors and for the 6p shell, exponents of correlating functions for the valence shells (4f, 5d and 6s) and the
International Nuclear Information System (INIS)
Trinh, Thi-Kim-Hoang; Passarello, Jean-Philippe; Hemptinne, Jean-Charles de; Lugo, Rafael; Lachet, Veronique
2016-01-01
This work consists of the adaptation of a non-additive hard sphere theory inspired by Malakhov and Volkov [Polym. Sci., Ser. A 49(6), 745–756 (2007)] to a square-well chain. Using the thermodynamic perturbation theory, an additional term is proposed that describes the effect of perturbing the chain of square well spheres by a non-additive parameter. In order to validate this development, NPT Monte Carlo simulations of thermodynamic and structural properties of the non-additive square well for a pure chain and a binary mixture of chains are performed. Good agreements are observed between the compressibility factors originating from the theory and those from molecular simulations.
Hao, Piliang; Ren, Yan; Dutta, Bamaprasad; Sze, Siu Kwan
2013-04-26
ERLIC and high-pH RP (Hp-RP) have been reported to be promising alternatives to strong cation exchange (SCX) in proteome fractionation. Here we compared the performance of ERLIC, concatenated ERLIC and concatenated Hp-RP in proteome profiling. The protein identification is comparable in these three strategies, but significantly more unique peptides are identified by the two concatenation methods, resulting in a significant increase of the average protein sequence coverage. The pooling of fractions from spaced intervals results in more uniform distribution of peptides in each fraction compared with the chromatogram-based pooling of adjacent fractions. ERLIC fractionates peptides according to their pI and GRAVY values. These properties remains but becomes less remarkable in concatenated ERLIC. In contrast, the average pI and GRAVY values of the peptides are comparable in each fraction in concatenated Hp-RP. ERLIC performs the best in identifying peptides with pI>9 among the three strategies, while concatenated Hp-RP is good at identifying peptides with pI<4. These advantages are useful when either basic or acidic peptides/proteins are analytical targets. The power of ERLIC in identification of basic peptides seems to be due to their efficient separation from acidic peptides. This study facilitates the choice of proper fractionation strategies based on specific objectives. For in-depth proteomic analysis of a cell, tissue and plasma, multidimensional liquid chromatography (MDLC) is still necessary to reduce sample complexity for improving analytical dynamic range and proteome coverage. This work conducts a direct comparison of three promising first-dimensional proteome fractionation methods. They are comparable in identifying proteins, but concatenated ERLIC and concatenated Hp-RP identify significantly more unique peptides than ERLIC. ERLIC is good at analyzing basic peptides, while concatenated Hp-RP performs the best in analyzing acidic peptides with pI<4. This will facilitate the choice of the proper peptide fractionation strategy based on a specific need. A combination of different fractionation strategies can be used to increase the sequence coverage and number of protein identification due to the complementary effect between different methods. Copyright © 2013 Elsevier B.V. All rights reserved.
International Nuclear Information System (INIS)
Proctor, T.R.; Kouri, D.J.; Gerber, R.B.
1984-01-01
In this paper, we present the first formal and computational studies of Δm/sub j/ transitions occurring in homonuclear molecule-corrugated surface collisions. The model potential is a pairwise additive one which correctly incorporates the fact that Δm/sub j/ transitions occur only for corrugated surfaces (provided the quantization axis is chosen to be the average surface normal). The principal results are: (a) Δm/sub j/ transitions are extremely sensitive to lattice symmetry; (b) strong selection rules obtain for specular scattering; (c) the magnitude of Δm/sub j/ -transition probabilities are strongly sensitive to surface corrugation; (d) the Δm/sub j/ transitions depend strongly on diffraction peak; (e) the ratio of molecular length to lattice dimension (r/a) has a strong influence on the magnitude of Δm/sub j/ -transition probabilities [with the probabilities increasing as (r/a) increases]; (f) Δm/sub j/ rainbows are predicted to occur as a function of the (r/a) ratio increases; (g) Δm/sub j/ transitions and the Δm/sub j/ rainbow are expected to accompany Δj-rotational rainbows; (h) such magnetic transition rainbows accompanying Δj rainbows are suggested as an explanation of recent experimental observations of quenching of NO polarization for larger Δj transitions in NO/Ag(111) scattering
Fernández Ferrari, M. Celeste; Schausberger, Peter
2013-06-01
Prey perceiving predation risk commonly change their behavior to avoid predation. However, antipredator strategies are costly. Therefore, according to the threat-sensitive predator avoidance hypothesis, prey should match the intensity of their antipredator behaviors to the degree of threat, which may depend on the predator species and the spatial context. We assessed threat sensitivity of the two-spotted spider mite, Tetranychus urticae, to the cues of three predatory mites, Phytoseiulus persimilis, Neoseiulus californicus, and Amblyseius andersoni, posing different degrees of risk in two spatial contexts. We first conducted a no-choice test measuring oviposition and activity of T. urticae exposed to chemical traces of predators or traces plus predator eggs. Then, we tested the site preference of T. urticae in choice tests, using artificial cages and leaves. In the no-choice test, T. urticae deposited their first egg later in the presence of cues of P. persimilis than of the other two predators and cue absence, indicating interspecific threat-sensitivity. T. urticae laid also fewer eggs in the presence of cues of P. persimilis and A. andersoni than of N. californicus and cue absence. In the artificial cage test, the spider mites preferred the site with predator traces, whereas in the leaf test, they preferentially resided on leaves without traces. We argue that in a nonplant environment, chemical predator traces do not indicate a risk for T. urticae, and instead, these traces function as indirect habitat cues. The spider mites were attracted to these cues because they associated them with the existence of a nearby host plant.
Directory of Open Access Journals (Sweden)
Isabelle Poutrin
2017-11-01
Full Text Available How can it be assumed that an individual is incapable of giving consent or does not give it freely? This article analyses three cases handled by the Tribunal of the Roman Rota between 1579 and 1619: the case of a nun from the monastery of Odivelas (Portugal suffering from mental disorders, and two demands for nullification of marriage based on the grounds of duress exerted by immediate family; the case of Doña Antonia Portocarrero y Cárdenas, of the diocese of Seville, married to Don Felipe de Guzman y Aragón; and the case of Manuel de Meneses and Branca de Baredo of the diocese of Coimbra. The testimonies on file relate the words and actions of the main parties involved, revealing affects and intentions. Auditors embarked on a complex operation to translate this information into the language of the law, in the light of legal experts’ theories on individual responsibility and the nature of violence or constraints that may alter freedom of consent. Yet this also encompassed social practices and representations in which individual behaviours exist. This study illustrates the contrast between judges’ know-how in assessing the absence of consent regarding marriage or religious profession and the fact that these notions were not taken into account regarding consent to baptism.
Doi, Kent; Noiri, Eisei; Nangaku, Masaomi; Yahagi, Naoki; Jayakumar, Calpurnia; Ramesh, Ganesan
2014-01-01
Predicting the development of acute kidney injury (AKI) in the critical care setting is challenging. Although several biomarkers showed somewhat satisfactory performance for detecting established AKI even in a heterogeneous disease-oriented population, identification of new biomarkers that predict the development of AKI accurately is urgently required. A single-center prospective observational cohort study was undertaken to evaluate for the first time the reliability of the newly identified biomarker semaphorin 3A for AKI diagnosis in heterogeneous intensive care unit populations. In addition to five urinary biomarkers of L-type fatty acid-binding protein (L-FABP), neutrophil gelatinase-associated lipocalin (NGAL), IL-18, albumin and N-acetyl-β-d-glucosaminidase (NAG), urinary semaphorin 3A was measured at intensive care unit (ICU) admission. Three hundred thirty-nine critically ill adult patients were recruited for this study. Among them, 131 patients (39%) were diagnosed with AKI by the RIFLE criteria and 66 patients were diagnosed as AKI at post-ICU admission (later-onset AKI). Eighty-four AKI patients showed worsening severity during 1 week observation (AKI progression). Although L-FABP, NGAL and IL-18 showed significantly higher area under the curve (AUC)-receiver operating characteristic (ROC) values than semaphorin 3A in detecting established AKI, semaphorin 3A was able to detect later-onset AKI and AKI progression with similar AUC-ROC values compared with the other five biomarkers [AUC-ROC (95% CI) for established AKI 0.64 (0.56-0.71), later-onset AKI 0.71 (0.64-0.78), AKI progression 0.71 (0.64-0.77)]. Urinary semaphorin 3A was not increased in non-progressive established AKI, while the other biomarkers were elevated regardless of further progression. Finally, sepsis did not have any impact on semaphorin 3A while the other urinary biomarkers were increased with sepsis. Semaphorin 3A is a new biomarker of AKI which may have a distinct predictive use for AKI progression when compared with other AKI biomarkers.
Loroch, Stefan; Schommartz, Tim; Brune, Wolfram; Zahedi, René Peiman; Sickmann, Albert
2015-05-01
Quantitative proteomics and phosphoproteomics have become key disciplines in understanding cellular processes. Fundamental research can be done using cell culture providing researchers with virtually infinite sample amounts. In contrast, clinical, pre-clinical and biomedical research is often restricted to minute sample amounts and requires an efficient analysis with only micrograms of protein. To address this issue, we generated a highly sensitive workflow for combined LC-MS-based quantitative proteomics and phosphoproteomics by refining an ERLIC-based 2D phosphoproteomics workflow into an ERLIC-based 3D workflow covering the global proteome as well. The resulting 3D strategy was successfully used for an in-depth quantitative analysis of both, the proteome and the phosphoproteome of murine cytomegalovirus-infected mouse fibroblasts, a model system for host cell manipulation by a virus. In a 2-plex SILAC experiment with 150 μg of a tryptic digest per condition, the 3D strategy enabled the quantification of ~75% more proteins and even ~134% more peptides compared to the 2D strategy. Additionally, we could quantify ~50% more phosphoproteins by non-phosphorylated peptides, concurrently yielding insights into changes on the levels of protein expression and phosphorylation. Beside its sensitivity, our novel three-dimensional ERLIC-strategy has the potential for semi-automated sample processing rendering it a suitable future perspective for clinical, pre-clinical and biomedical research. Copyright © 2015. Published by Elsevier B.V.
Kamsteeg, E.J.; Stoffels, M.; Tamma, G.; Siemerink-Konings, I.B.M.; Deen, P.M.T.
2009-01-01
Regulation of body water homeostasis occurs by the vasopressin-dependent sorting of aquaporin-2 (AQP2) water channels to and from the apical membrane of renal principal cells. Mutations in AQP2 cause autosomal nephrogenic diabetes insipidus (NDI), a disease that renders the kidney unresponsive to
Kuklik, Pawel; Sanders, Prashanthan; Szumowski, Lukasz; Żebrowski, Jan J
2013-01-01
Various forms of heart disease are associated with remodeling of the heart muscle, which results in a perturbation of cell-to-cell electrical coupling. These perturbations may alter the trajectory of spiral wave drift in the heart muscle. We investigate the effect of spatially extended inhomogeneity of transverse cell coupling on the spiral wave trajectory using a simple active media model. The spiral wave was either attracted or repelled from the center of inhomogeneity as a function of cell excitability and gradient of the cell coupling. High levels of excitability resulted in an attraction of the wave to the center of inhomogeneity, whereas low levels resulted in an escape and termination of the spiral wave. The spiral wave drift velocity was related to the gradient of the coupling and the initial position of the wave. In a diseased heart, a region of altered transverse coupling corresponds with local gap junction remodeling that may be responsible for stabilization-destabilization of spiral waves and hence reflect potentially important targets in the treatment of heart arrhythmias.
Short range α-α repulsion and FR-DWIA analysis of the (α, 2α) reaction on 9Be and 20Ne
International Nuclear Information System (INIS)
Joshi, Bhushan N.; Jain, Arun K.
2009-01-01
The 9 Be and 20 Ne nuclei are supposed to be highly α-clustered because while 9 Be is a Borromean nucleus the 20 Ne nucleus is having 4-nucleons outside the closed shell 16 O nucleus. The same is also anticipated from the small α-separation energies for these two nuclei which are 2.4672 MeV and 4.7316 MeV respectively, in comparison the values for 16 O and 12 C nuclei are 7.1622 MeV, 7.367 MeV respectively. In order to verify the trend seen in 12 C and 16 O the theory should repeat itself in 9 Be and 20 Ne also
DEFF Research Database (Denmark)
Nordvang, Rune Thorbjørn; Luo, Jianquan; Zeuner, Birgitte
2014-01-01
Separation of 3′-sialyllactose (SL) and lactose is an essential final step for the production of the next generation of infant formulas containing sialyllated prebiotics. Due to the difference in molecular weight (MW) between SL and lactose and the charge density of SL, nanofiltration could provide...... a rapid, inexpensive alternative for the separation of SL and lactose compared to traditional chromatography. The performance of four commercial nanofiltration membranes (NF45, DSS-ETNA01PP, NTR-7540 and NP010) for the separation of SL and lactose was assessed at various pH. The difference in retention...... between SL and lactose was only significant in the NP010 and NTR-7450 membranes, whereas the NF45 and DSS ETNA01PP membranes exhibited either too high lactose retention (i.e. insufficient separation) or too low SL retention (i.e. losing the target SL compound), respectively. Operation at increased pH did...
National Research Council Canada - National Science Library
Colic, Miroslav
1997-01-01
.... Addition of salt to dispersed silicon nitride slurries with particles coated with polyethyleneglycol-silane, caused the collapse of the 22 atoms long chains and residual electrical double layer...
International Nuclear Information System (INIS)
Sarkadi, L.; Orban, A.
2007-01-01
Complete text of publication follows. In this report we present experimental data for a process when two electrons with velocity vectors equal to that of the projectile are emitted from collisions. By observing the two electron cusp the study of the threshold phenomenon for two-electron break-up is possible. It is a particularly interesting question whether the outgoing charged projectile can attract the two repulsing electrons so strongly that the two-electron cusp is formed. If it is so, a further question arises: Are the two electrons correlated in the final state as it is predicted by the Wannier theory? The experiments have been done at the 1 MeV VdG accelerator of ATOMKI using our TOF spectrometer. The first measurements clearly showed the formation of the two-electron cusp and signature of the electron correlation in 200 keV He 0 +He collisions. These promising results motivated us to carry out the experiment at 100 keV beam energy where the coincidence count rate is still reasonable but the energy resolution is better. For an acceptable data acquisition time we improved our data acquisition and data processing system for triple coincidence measurements. In Fig. 1a we present our measured relative fourfold differential cross section (FDCS) that shows strong electron correlation. For a comparison, in Fig. 1b we displayed the contour plot for uncorrelated electron pair emission. These latter data were synthesized artificially, generating the energies of the electron pairs from two independent double coincidence experiments. In both figures the distributions are characterized by two ridges. In Fig. 1b the ridges are perpendicular straight lines (E 1 = E 2 .13.6 eV). As a result of the correlation, the ridges in Fig. 1a are distorted in such a way that they have a joint straight-line section following the line E 1 + E 2 = 27.2 eV. This means that the electron pairs in the vicinity of the cusp maximum are emitted with a center of- mass velocity equal to that of
Ground state energy fluctuations in the nuclear shell model
International Nuclear Information System (INIS)
Velazquez, Victor; Hirsch, Jorge G.; Frank, Alejandro; Barea, Jose; Zuker, Andres P.
2005-01-01
Statistical fluctuations of the nuclear ground state energies are estimated using shell model calculations in which particles in the valence shells interact through well-defined forces, and are coupled to an upper shell governed by random 2-body interactions. Induced ground-state energy fluctuations are found to be one order of magnitude smaller than those previously associated with chaotic components, in close agreement with independent perturbative estimates based on the spreading widths of excited states
Deciphering Selectivity in Organic Reactions: A Multifaceted Problem.
Balcells, David; Clot, Eric; Eisenstein, Odile; Nova, Ainara; Perrin, Lionel
2016-05-17
Computational chemistry has made a sustained contribution to the understanding of chemical reactions. In earlier times, half a century ago, the goal was to distinguish allowed from forbidden reactions (e.g., Woodward-Hoffmann rules), that is, reactions with low or high to very high activation barriers. A great achievement of computational chemistry was also to contribute to the determination of structures with the bonus of proposing a rationalization (e.g., anomeric effect, isolobal analogy, Gillespie valence shell pair electron repulsion rules and counter examples, Wade-Mingos rules for molecular clusters). With the development of new methods and the constant increase in computing power, computational chemists move to more challenging problems, close to the daily concerns of the experimental chemists, in determining the factors that make a reaction both efficient and selective: a key issue in organic synthesis. For this purpose, experimental chemists use advanced synthetic and analytical techniques to which computational chemists added other ways of determining reaction pathways. The transition states and intermediates contributing to the transformation of reactants into the desired and undesired products can now be determined, including their geometries, energies, charges, spin densities, spectroscopy properties, etc. Such studies remain challenging due to the large number of chemical species commonly present in the reactive media whose role may have to be determined. Calculating chemical systems as they are in the experiment is not always possible, bringing its own share of complexity through the large number of atoms and the associated large number of conformers to consider. Modeling the chemical species with smaller systems is an alternative that historically led to artifacts. Another important topic is the choice of the computational method. While DFT is widely used, the vast diversity of functionals available is both an opportunity and a challenge. Though
Origin of the α-Effect in Detoxification of Paraoxon and Parathion by Hydrogen Peroxide Anion
Energy Technology Data Exchange (ETDEWEB)
Shin, Minah; Yeo, Songeon [Hana Academy Seoul, Seoul (Korea, Republic of); Kim, Minyoung; Um, Ikhwan [Ewha Womans Univ., Seoul (Korea, Republic of)
2013-12-15
Numerous studies have been carried out to investigate origins of the α-effect. Some important theories suggested as the origin of the α-effect include destabilization of the ground state (GS) due to the electronic repulsion between the nonbonding electron pairs, stabilization of transition state (TS), thermodynamic stabilization of reaction products, and solvent effects. However, none of these theories alone can fully explain the α-effect phenomenon. Particularly, solvent effects on the α-effect remain controversial. It has been reported that HOO{sup -} and OH{sup -} ions show a similar reactivity in gas-phase reaction of methyl formate (i. e., absence of the α-effect in the gas-phase reaction). In contrast, recent gas-phase studies have shown that HOO{sup -} exhibits lower activation energies than isobasic CH{sub 3}CH{sub 2}O{sup -} for the gas-phase reactions of dimethyl methylphosphonate and alkyl halides (i. e., an intrinsic α-effect). Thus, absence of the α-effect in the gas-phase reaction has been attributed to the fact that HOO{sup -} is less basic than OH{sup -} in the gas-phase.
Czech Academy of Sciences Publication Activity Database
Morgado, C.A.; Jurečka, P.; Svozil, Daniel; Hobza, Pavel; Šponer, Jiří
2009-01-01
Roč. 5, č. 6 (2009), s. 1524-1544 ISSN 1549-9618 R&D Projects: GA AV ČR(CZ) IAA400040802; GA AV ČR(CZ) IAA400550701; GA MŠk(CZ) LC06030 Grant - others:GA ČR(CZ) GA203/09/1476 Program:GA Institutional research plan: CEZ:AV0Z50040507; CEZ:AV0Z50040702; CEZ:AV0Z40550506 Keywords : quantum chemical calculations * nucleic acids * force field Subject RIV: BO - Biophysics Impact factor: 4.804, year: 2009
Ionic fragmentation of the isoprene molecule in the VUV energy range (12 to 310 eV)
Energy Technology Data Exchange (ETDEWEB)
Bernini, R.B., E-mail: rafael.bernini@ifrj.edu.br [Instituto Federal de Ciência e Tecnologia do Rio de Janeiro (IFRJ), 25050-100 Duque de Caxias, RJ (Brazil); Coutinho, L.H. [Instituto de Física, Universidade Federal do Rio De Janeiro (UFRJ), 21941-972 Rio de Janeiro, RJ (Brazil); Nunez, C.V. [Laboratório de Bioprospecção e Biotecnologia, Coordenação de Tecnologia e Inovação, Instituto Nacional de Pesquisas da Amazônia (INPA), 69060-001 Manaus, AM (Brazil); Castilho, R.B. de [Departamento de Química, Instituto de Ciências Exatas, Universidade Federal do Amazonas (UFAM), 69077-000 Manaus, AM (Brazil); Souza, G.G.B. de [Instituto de Química, Universidade Federal do Rio de Janeiro (UFRJ), 21949-900 Rio de Janeiro, RJ (Brazil)
2015-07-15
Highlights: • Ionic fragmentation of isoprene following valence-shell and C 1s excitation. • Experimental observation of single and double ionization processes. • Large increase in fragmentation following core excitation. • Similar dissociation pattern bellow (270 eV) and above (310 eV) core edge. • Stable molecular ion observed at all photon energies. - Abstract: Isoprene, C{sub 5}H{sub 8}, is a biogenic volatile compound emitted from plants and animals, playing an important role in atmospheric chemistry. In this work, we have studied the ionic fragmentation of the isoprene molecule induced by high energy photons (synchrotron radiation), both at the valence (12.0, 14.0, 16.0, 18.0, and 21.0 eV) and carbon 1s edge (270 and 310 eV, respectively, below and above edge) energies. The ionic fragments were mass-analyzed using a Wiley–McLaren time-of-flight spectrometer (TOF) and single (PEPICO) and double ionization coincidence (PEPIPICO) spectra were obtained. As expected, the fragmentation degree increases with increasing energy. Below and above the carbon 1s edge, the fragmentation patterns are quite similar, and basically the same fragments are observed as compared to the spectra following valence-shell ionization. Stable doubly-charged ions were not observed. A PEPIPICO spectrum has shown that the main dissociation route for doubly-ionized species corresponds to the [CH{sub 3}]{sup +}/[C{sub 4}H{sub 2–5}]{sup +} ion pair. Intense fragmentation of the isoprene molecule has been observed following valence shell and core electron ionization. The observance of basically the same fragments when moving from valence to inner-shell suggests that basically the same fragmentation routes are present in both cases. All doubly (or multiply)-charged cations are unstable, at least on a microsecond scale.
International Nuclear Information System (INIS)
Feng, R.; Cooper, G.; Burton, G.R.; Brion, C.E.; Avaldi, L.
1999-01-01
Absolute photoabsorption oscillator strengths (cross-sections) for the valence shell discrete and continuum regions of sulphur dioxide from 3.5 to 51 eV have been measured using high resolution (∼0.05 eV FWHM) dipole (e,e) spectroscopy. A wide-range spectrum, covering both the valence shell and the S 2p and 2s inner shells, has also been obtained from 5 to 260 eV at low resolution (∼1 eV FWHM), and this has been used to determine the absolute oscillator strength scale using valence shell TRK (i.e., S(0)) sum-rule normalization. The present measurements have been undertaken in order to investigate the recently discovered significant quantitative errors in our previously published low resolution dipole (e,e) work on sulphur dioxide (Cooper et al., Chem. Phys. 150 (1991) 237; 150 (1991) 251). These earlier measurements were also in poor agreement with other previously published direct photoabsorption measurements. We now report new absolute photoabsorption oscillator strengths using both high and low resolution dipole (e,e) spectroscopies. These new measurements cover a wider energy range and are much more consistent with the previously published direct photoabsorption measurements. The accuracy of our new measurements is confirmed by an S(-2) dipole sum-rule analysis which gives a static dipole polarizability for sulphur dioxide in excellent agreement (within 3.5%) with previously reported polarizability values. Other dipole sums S(u) (u=-1,-3 to -6,-8,-10) and logarithmic dipole sums L(u) (u=-1 to -6) are also determined from the presently reported absolute oscillator strength distributions. (Copyright (c) 1999 Elsevier Science B.V., Amsterdam. All rights reserved.)
Basic studies of atomic dynamics. Progress report, September 1, 1983-July 31, 1984
International Nuclear Information System (INIS)
Fano, U.
1984-01-01
The novel approach to the Zeeman effect of Rydberg electrons introduced in the proposal for 1984 has yielded important qualitative results and conclusions, leading to the design of a broader and more detailed procedure described in the accompanying proposal. A new technique for studying electron correlations in open valence shells has proved very successful in applications to Be and Mg, yielding unexpected insights; it is now being extended to Al. The study of correlations originating at high electron density has led to an initial publication and is approaching completion
International Nuclear Information System (INIS)
Frolov, E.A.
1994-01-01
A study was made of the possibility of measuring radionuclide activities by the method of coincidence of electrons with energies of a few eV emitted from the valence shells of radioactive atoms with nuclear radiations. The low energy electrons were detected with a detector equipped with microchannel plates with trochoidal focusing of an original design. Photons were detected with NaI(TI) detectors. A 100 μm thick plastic scintillator was used to detect beta- and alpha-particles. The investigation shows that it is possible to use this method for accurate measurements of radionuclide activity. (orig.)
Basic studies of atomic dynamics. Technical progress report, August 1, 1984-June 30, 1985
International Nuclear Information System (INIS)
Fano, U.
1985-01-01
A procedure has been developed to represent the critical propagation of wave functions on potential ridges by constructing and superposing approximate wave functions that represent Wannier's diverging and converging modes. This procedure also serves to represent optimized adiabatic propagation in potential valleys and is designed for application to reactive collisions as well as to spectra. The pilot studies of the effect of channel coupling in open valence shells has been completed very successfully. Its method is now available for application throughout the periodic system, to collisions as well as to spectra. Renewed analysis of the theory of atomic orientation by electron collisions is providing new insights
Electron impact spectroscopy of methane, silane, and germane
International Nuclear Information System (INIS)
Dillon, M.A.; Wang, R.G.; Spence, D.
1985-01-01
Electronic spectra of the group IV/sub a/ hydrides, i.e., methane (CH 4 ), silane (SiH 4 ), and germane (GeH 4 ) have been investigated by means of electron energy loss spectroscopy in an energy range that includes all single-electron excitation from the valence shell. Electron impact spectra of the three gases recorded using electrons of 200-eV incidence are presented. The conditions employed were chosen to favor the excitation of states by direct scattering and to exclude those transitions requiring an exchange mechanism
Nuclear structure from radioactive decay. Annual progress report
International Nuclear Information System (INIS)
Wood, J.L.
1982-01-01
The most exciting development during this year has been the formulation of a unified description of shape coexistence in nuclei. The picture is built on the idea that deformation in nuclei is due to an attractive proton-neutron force acting in the valence shell model space. The excitation of nucleon pairs across closed shells effectively increases the number of valence nucleons, giving rise to a set of coexisting states with larger deformation. The major area of activity is the study of neutron-deficient nuclei around the Z = 82 shell closure, with special emphasis on the levels of the odd-mass Pt, Au, Hg and Tl isotopes. Progress is reported
Wang, Qisi; Park, J T; Feng, Yu; Shen, Yao; Hao, Yiqing; Pan, Bingying; Lynn, J W; Ivanov, A; Chi, Songxue; Matsuda, M; Cao, Huibo; Birgeneau, R J; Efremov, D V; Zhao, Jun
2016-05-13
An essential step toward elucidating the mechanism of superconductivity is to determine the sign or phase of the superconducting order parameter, as it is closely related to the pairing interaction. In conventional superconductors, the electron-phonon interaction induces attraction between electrons near the Fermi energy and results in a sign-preserved s-wave pairing. For high-temperature superconductors, including cuprates and iron-based superconductors, prevalent weak coupling theories suggest that the electron pairing is mediated by spin fluctuations which lead to repulsive interactions, and therefore that a sign-reversed pairing with an s_{±} or d-wave symmetry is favored. Here, by using magnetic neutron scattering, a phase sensitive probe of the superconducting gap, we report the observation of a transition from the sign-reversed to sign-preserved Cooper-pairing symmetry with insignificant changes in T_{c} in the S-doped iron selenide superconductors K_{x}Fe_{2-y}(Se_{1-z}S_{z})_{2}. We show that a rather sharp magnetic resonant mode well below the superconducting gap (2Δ) in the undoped sample (z=0) is replaced by a broad hump structure above 2Δ under 50% S doping. These results cannot be readily explained by simple spin fluctuation-exchange pairing theories and, therefore, multiple pairing channels are required to describe superconductivity in this system. Our findings may also yield a simple explanation for the sometimes contradictory data on the sign of the superconducting order parameter in iron-based materials.
Parent, Loïc; Aparicio, Pablo A; de Oliveira, Pedro; Teillout, Anne-Lucie; Poblet, Josep M; López, Xavier; Mbomekallé, Israël M
2014-06-16
Polyoxometalates (POMs) are inorganic entities featuring extensive and sometimes unusual redox properties. In this work, several experimental techniques as well as density functional theory (DFT) calculations have been applied to identify and assess the relevance of factors influencing the redox potentials of POMs. First, the position of the Mo substituent atom in the Wells-Dawson structure, α1- or α2-P2W17Mo, determines the potential of the first 1e(-) reduction wave. For P2W(18-x)Mox systems containing more than one Mo atom, reduction takes place at successively more positive potentials. We attribute this fact to the higher electron delocalization when some Mo oxidizing atoms are connected. After having analyzed the experimental and theoretical data for the monosubstituted α1- and α2-P2W17Mo anions, some relevant facts arise that may help to rationalize the redox behavior of POMs in general. Three aspects concern the stability of systems: (i) the favorable electron delocalization, (ii) the unfavorable e(-)-e(-) electrostatic repulsion, and (iii) the favorable electron pairing. They explain trends such as the second reduction wave occurring at more positive potentials in α1- than in α2-P2W17Mo, and also the third electron reduction taking place at a less negative potential in the case of α2, reversing the observed behavior for the first and the second waves. In P2W17V derivatives, the nature of the first "d" electron is more localized because of the stronger oxidant character of V(V). Thus, the reduction potentials as well as the computed reduction energies (REs) for the second reduction of either isomer are closer to each other than in Mo-substituted POMs. This may be explained by the lack of electron delocalization in monoreduced P2W17V(IV) systems.
Theoretical study on the photoionization of metanal and fluoromethane
International Nuclear Information System (INIS)
Tanaka, Helder Kenji; Silveira, Tiago Rodrigues; Nascimento, Edmar Moraes do
2011-01-01
Full text. The photoionization study of biological interest molecules has increased last few years due to the basic interest in the fundamental nature of electronic structures and scattering molecular processes. It was considered to this study hypothesis in that simple molecules would give birth to more complex molecules through photochemical reactions induced by interstellar radiation. This paper shows a theoretical study over photoionization of the valence shells of some biological interest molecules. Cross sections and parameters of asymmetry are set due to ab initio, using the continued fractions method to determine the scattering matrix and wave functions of the continuum. Results will be presented to the valence shell photoionization of formaldehyde (CH 2 O) and fluoromethane (CH 3 F). This work is part of a larger project to study of biological interest molecules, motivated by the hypothesis that based on these simple molecules, physicochemical processes may have given origin to more complex molecules responsible for the production of terrestrial life. The formamide, for example, has been subject of interest between researchers as a possible material from which can be created RNA bases. In this case has been studied the production of guanine from the formamide heated while irradiated by ultraviolet radiation
International Nuclear Information System (INIS)
Schneider, M.; Wormit, M.; Dreuw, A.; Soshnikov, D. Yu.; Trofimov, A. B.; Holland, D. M. P.; Powis, I.; Antonsson, E.; Patanen, M.; Nicolas, C.; Miron, C.
2015-01-01
The valence-shell ionization spectrum of bromobenzene, as a representative halogen substituted aromatic, was studied using the non-Dyson third-order algebraic-diagrammatic construction [nD-ADC(3)] approximation for the electron propagator. This method, also referred to as IP-ADC(3), was implemented as a part of the Q-Chem program and enables large-scale calculations of the ionization spectra, where the computational effort scales as n 5 with respect to the number of molecular orbitals n. The IP-ADC(3) scheme is ideally suited for investigating low-lying ionization transitions, so fresh insight could be gained into the cationic state manifold of bromobenzene. In particular, the present IP-ADC(3) calculations with the cc-pVTZ basis reveal a whole class of low-lying low-intensity two-hole-one-particle (2h-1p) doublet and quartet states, which are relevant to various photoionization processes. The good qualitative agreement between the theoretical spectral profile for the valence-shell ionization transitions generated with the smaller cc-pVDZ basis set and the experimental photoelectron spectrum measured at a photon energy of 80 eV on the PLÉIADES beamline at the Soleil synchrotron radiation source allowed all the main features to be assigned. Some theoretical aspects of the ionization energy calculations concerning the use of various approximation schemes and basis sets are discussed
On the nature of Ni···Ni interaction in a model dimeric Ni complex.
Kamiński, Radosław; Herbaczyńska, Beata; Srebro, Monika; Pietrzykowski, Antoni; Michalak, Artur; Jerzykiewicz, Lucjan B; Woźniak, Krzysztof
2011-06-07
A new dinuclear complex (NiC(5)H(4)SiMe(2)CHCH(2))(2) (2) was prepared by reacting nickelocene derivative [(C(5)H(4)SiMe(2)CH=CH(2))(2)Ni] (1) with methyllithium (MeLi). Good quality crystals were subjected to a high-resolution X-ray measurement. Subsequent multipole refinement yielded accurate description of electron density distribution. Detailed inspection of experimental electron density in Ni···Ni contact revealed that the nickel atoms are bonded and significant deformation of the metal valence shell is related to different populations of the d-orbitals. The existence of the Ni···Ni bond path explains the lack of unpaired electrons in the complex due to a possible exchange channel.
Transitions in the cadmium sequence
International Nuclear Information System (INIS)
Hibbert, A.
1982-01-01
We present calculations of oscillator strengths of the 5s 2 1 S 0 -5s5p sup(1,3)P 1 transitions for Cd I, In II, I VI and Xe VII, using configuration interaction wave functions which take into account valence shell correlation only. It is found that for the intercombination line there is reasonable agreement between theory and experiment, but for the allowed transitions, in I VI and Xe VII, the theoretical and experimental oscillator strengths differ by about a factor of 2. A major part of this disagreement is removed when correction factors, representing the use of experimental energy splittings and the effect of the core, are applied to the ab initio results. (orig.)
Electron-correlation study of Y III-Tc VII ions using a relativistic coupled-cluster theory
Das, Arghya; Bhowmik, Anal; Nath Dutta, Narendra; Majumder, Sonjoy
2018-01-01
Spectroscopic properties, useful for plasma diagnostics and astrophysics, of a few rubidium-like ions are studied here. We choose one of the simplest, but correlationally challenging series where d- and f-orbitals are present in the core and/or valence shells with 4d {}2{D}3/2 as the ground state. We study different correlation characteristics of this series and make precise calculations of electronic structure and rates of electromagnetic transitions. Our calculated lifetimes and transition rates are compared with other available experimental and theoretical values. Radiative rates of vacuum ultraviolet electromagnetic transitions of the long lived Tc6+ ion, useful in several areas of physics and chemistry, are estimated. To the best of our knowledge, there is no literature for most of these transitions.
On the shake-off probability for atomic systems
Energy Technology Data Exchange (ETDEWEB)
Santos, A.C.F., E-mail: toniufrj@gmail.com [Instituto de Física, Universidade Federal do Rio de Janeiro, P.O. Box 68528, 21941-972 Rio de Janeiro, RJ (Brazil); Almeida, D.P. [Departamento de Física, Universidade Federal de Santa Catarina, 88040-900 Florianópolis (Brazil)
2016-07-15
Highlights: • The scope is to find the relationship among SO probabilities, Z and electron density. • A scaling law is suggested, allowing us to find the SO probabilities for atoms. • SO probabilities have been scaled as a function of target Z and polarizability. - Abstract: The main scope in this work has been upon the relationship between shake-off probabilities, target atomic number and electron density. By comparing the saturation values of measured double-to-single photoionization ratios from the literature, a simple scaling law has been found, which allows us to predict the shake-off probabilities for several elements up to Z = 54 within a factor 2. The electron shake-off probabilities accompanying valence shell photoionization have been scaled as a function of the target atomic number, Z, and polarizability, α. This behavior is in qualitative agreement with the experimental results.
Canton, Sophie E.; Plésiat, Etienne; Bozek, John D.; Rude, Bruce S.; Decleva, Piero; Martín, Fernando
2011-01-01
Vibrationally resolved valence-shell photoionization spectra of H2, N2 and CO have been measured in the photon energy range 20–300 eV using third-generation synchrotron radiation. Young’s double-slit interferences lead to oscillations in the corresponding vibrational ratios, showing that the molecules behave as two-center electron-wave emitters and that the associated interferences leave their trace in the angle-integrated photoionization cross section. In contrast to previous work, the oscillations are directly observable in the experiment, thereby removing any possible ambiguity related to the introduction of external parameters or fitting functions. A straightforward extension of an original idea proposed by Cohen and Fano [Cohen HD, Fano U (1966) Phys Rev 150:30] confirms this interpretation and shows that it is also valid for diatomic heteronuclear molecules. Results of accurate theoretical calculations are in excellent agreement with the experimental findings.
Isospin invariant boson models for fp-shell nuclei
International Nuclear Information System (INIS)
Van Isacker, P.
1994-01-01
Isospin invariant boson models, IBM-3 and IBM-4, applicable in nuclei with neutrons and protons in the same valence shell, are reviewed. Some basic results related to these models are discussed: the mapping onto the shell model, the relation to Wigner's supermultiplet scheme, the boson-number and isospin dependence of parameters, etc. These results are examined for simple single-j shell situations (e.g. f 7/2 ) and their extension to the f p shell is investigated. Other extensions discussed here concern the treatment of odd-mass nuclei and the classification of particle-hole excitations in light nuclei. The possibility of a pseudo-SU(4) supermultiplet scheme in f p -shell nuclei is discussed. (author) 4 figs., 3 tabs., 23 refs
Analysis of X-ray adsorption edges: L_{2,3} edge of FeCl_{4}^{-}
Energy Technology Data Exchange (ETDEWEB)
Bagus, Paul S. [Department of Chemistry, University of North Texas, Denton, Texas 76203-5017, USA; Nelin, Connie J. [Consultant, Austin, Texas 78730, USA; Ilton, Eugene S. [Pacific Northwest National Laboratory, Richland, Washington 99352, USA; Sassi, Michel J. [Pacific Northwest National Laboratory, Richland, Washington 99352, USA; Rosso, Kevin M. [Pacific Northwest National Laboratory, Richland, Washington 99352, USA
2017-12-14
We describe a detailed analysis of the features of the X-ray adsorption spectra at the Fe L_{2,3} edge of FeCl_{4}. The objective of this analysis is to explain the origin of the complex features in relation to properties of the wavefunctions, especially for the excited states. These properties include spin-orbit and ligand field splittings where a novel aspect of the dipole selection rules is applied to understand the influence of these splittings on the spectra. We also explicitly take account of the intermediate coupling of the open core and valence shell electrons. Our analysis also includes comparison of theory and experiment for the Fe L_{2,3} edge and comparison of theoretical predictions for the Fe^{3+} cation and FeCl_{4}-. The electronic structure is obtained from theoretical wavefunctions for the ground and excited states.
Gas-phase chemistry of element 114, flerovium
Directory of Open Access Journals (Sweden)
Yakushev Alexander
2016-01-01
Full Text Available Element 114 was discovered in 2000 by the Dubna-Livermore collaboration, and in 2012 it was named flerovium. It belongs to the group 14 of the periodic table of elements. A strong relativistic stabilisation of the valence shell 7s27p21/2 is expected due to the orbital splitting and the contraction not only of the 7s2 but also of the spherical 7p21/2 closed subshell, resulting in the enhanced volatility and inertness. Flerovium was studied chemically by gas-solid chromatography upon its adsorption on a gold surface. Two experimental results on Fl chemistry have been published so far. Based on observation of three atoms, a weak interaction of flerovium with gold was suggested in the first study. Authors of the second study concluded on the metallic character after the observation of two Fl atoms deposited on gold at room temperature.
Two new examples of very short thallium-transition metal contacts
DEFF Research Database (Denmark)
Karanovic, Ljiljana; Poleti, Dejan; Balic Zunic, Tonci
2008-01-01
Two new sulphosalts Tl3Ag3Sb2S6, (1) and Tl(3)Ag(3)AS(2)S(6), (2) were prepared in reaction of synthetic binary sulfides: argentite (Ag2S), carlinite (Tl2S) and orpiment (As2O3) or stibnite (Sb2S3), and their crystal structures have been determined using single-crystal data. The compounds are iso....... It is also pointed out that if only valence shell electrons are considered (Tl-Ag)(2+) group is isoelectronic with the (Hg-Hg)(2+) ion, therefore new examples of short Tl-Ag contacts could be expected. (C) 2007 Elsevier B.V. All rights reserved....
Comment on atomic independent-particle models
International Nuclear Information System (INIS)
Doda, D.D.; Gravey, R.H.; Green, A.E.S.
1975-01-01
The Hartree-Fock-Slater (HFS) independent-particle model in the form developed by Hermann and Skillman (HS) and the Green, Sellin, and Zachor (GSZ) analytic independent-particle model are being used for many types of applications of atomic theory to avoid cumbersome, albeit more rigorous, many-body calculations. The single-electron eigenvalues obtained with these models are examined and it is found that the GSZ model is capable of yielding energy eigenvalues for valence electrons which are substantially closer to experimental values than are the results of HS-HFS calculations. With the aid of an analytic representation of the equivalent HS-HFS screening function, the difficulty with this model is identified as a weakness of the potential in the neighborhood of the valence shell. Accurate representations of valence states are important in most atomic applications of the independent-particle model
Measurement of the first ionization potential of astatine by laser ionization spectroscopy
Rothe, S.; Andreyev, A. N.; Antalic, S.; Borschevsky, A.; Capponi, L.; Cocolios, T. E.; De Witte, H.; Eliav, E.; Fedorov, D. V.; Fedosseev, V. N.; Fink, D. A.; Fritzsche, S.; Ghys, L.; Huyse, M.; Imai, N.; Kaldor, U.; Kudryavtsev, Yuri; Köster, U.; Lane, J. F. W.; Lassen, J.; Liberati, V.; Lynch, K. M.; Marsh, B. A.; Nishio, K.; Pauwels, D.; Pershina, V.; Popescu, L.; Procter, T. J.; Radulov, D.; Raeder, S.; Rajabali, M. M.; Rapisarda, E.; Rossel, R. E.; Sandhu, K.; Seliverstov, M. D.; Sjödin, A. M.; Van den Bergh, P.; Van Duppen, P.; Venhart, M.; Wakabayashi, Y.; Wendt, K. D. A.
2013-01-01
The radioactive element astatine exists only in trace amounts in nature. Its properties can therefore only be explored by study of the minute quantities of artificially produced isotopes or by performing theoretical calculations. One of the most important properties influencing the chemical behaviour is the energy required to remove one electron from the valence shell, referred to as the ionization potential. Here we use laser spectroscopy to probe the optical spectrum of astatine near the ionization threshold. The observed series of Rydberg states enabled the first determination of the ionization potential of the astatine atom, 9.31751(8) eV. New ab initio calculations are performed to support the experimental result. The measured value serves as a benchmark for quantum chemistry calculations of the properties of astatine as well as for the theoretical prediction of the ionization potential of superheavy element 117, the heaviest homologue of astatine. PMID:23673620
STABLE STATIONARY STATES OF NON-LOCAL INTERACTION EQUATIONS
FELLNER, KLEMENS; RAOUL, GAË L
2010-01-01
.r.t. shifts and reallocations of individual Dirac masses, and (iii) show that these linear stability conditions imply local non-linear stability. Finally, we show that for regular repulsive interaction potential Wε converging to a singular repulsive
Clemente-Juan, Juan Modesto; Palii, Andrew; Coronado, Eugenio; Tsukerblat, Boris
2016-08-09
In this article, we focus on the electron-vibrational problem of the tetrameric mixed-valence (MV) complexes proposed for implementation as four-dot molecular quantum cellular automata (mQCA).1 Although the adiabatic approximation explored in ref 2 is an appropriate tool for the qualitative analysis of the basic characteristics of mQCA, like vibronic trapping of the electrons encoding binary information and cell-cell response, it loses its accuracy providing moderate vibronic coupling and fails in the description of the discrete pattern of the vibronic levels. Therefore, a precise solution of the quantum-mechanical vibronic problem is of primary importance for the evaluation of the shapes of the electron transfer optical absorption bands and quantitative analysis of the main parameters of tetrameric quantum cells. Here, we go beyond the Born-Oppenheimer paradigm and present a solution of the quantum-mechanical pseudo Jahn-Teller (JT) vibronic problem in bielectronic MV species (exemplified by the tetra-ruthenium complexes) based on the recently developed symmetry-assisted approach.3,4 The mathematical approach to the vibronic eigenproblem takes into consideration the point symmetry basis, and therefore, the total matrix of the JT Hamiltonian is blocked to the maximum extent. The submatrices correspond to the irreducible representations (irreps) of the point group. With this tool, we also extend the theory of the mQCA cell beyond the limit of prevailing Coulomb repulsion in the electronic pair (adopted in ref 2), and therefore, the general pseudo-JT problems for spin-singlet ((1)B1g, 2(1)A1g, (1)B2g, (1)Eu) ⊗ (b1g + eu) and spin-triplet states ((3)A2g, (3)B1g, 2(3)Eu) ⊗ (b1g + eu) in a square-planar bielectronic system are solved. The obtained symmetry-adapted electron-vibrational functions are employed for the calculation of the profiles (shape functions) of the charge transfer absorption bands in the tetrameric MV complexes and for the discussion of the
Murgich, Juan; Franco, Héctor J; San-Blas, Gioconda
2006-08-24
The molecular charge distribution of flucytosine (4-amino-5-fluoro-2-pyrimidone), uracil, 5-fluorouracil, and thymine was studied by means of density functional theory calculations (DFT). The resulting distributions were analyzed by means of the atoms in molecules (AIM) theory. Bonds were characterized through vectors formed with the charge density value, its Laplacian, and the bond ellipticity calculated at the bond critical point (BCP). Within each set of C=O, C-H, and N-H bonds, these vectors showed little dispersion. C-C bonds formed three different subsets, one with a significant degree of double bonding, a second corresponding to single bonds with a finite ellipticity produced by hyperconjugation, and a third one formed by a pure single bond. In N-C bonds, a decrease in bond length (an increase in double bond character) was not reflected as an increase in their ellipticity, as in all C-C bonds studied. It was also found that substitution influenced the N-C, C-O, and C-C bond ellipticity much more than density and its Laplacian at the BCP. The Laplacian of charge density pointed to the existence of both bonding and nonbonding maxima in the valence shell charge concentration of N, O, and F, while only bonding ones were found for the C atoms. The nonbonding maxima related to the sites for electrophilic attack and H bonding in O and N, while sites of nucleophilic attack were suggested by the holes in the valence shell of the C atoms of the carbonyl groups.
Directory of Open Access Journals (Sweden)
Enrique CARRASCO-MOLINA
2012-07-01
Full Text Available En una revisión profunda en la que se aportan datos hasta ahora inéditos, el presente artículo analiza nuevas claves de por qué la película Alien, el octavo pasajero (Ridley Scott, 1979, ha causado una atracción sobredimensionada del espectador en su estreno y reposición a lo largo de más de tres décadas. Se propone la tesis de que el film emplea un conjunto de símbolos audiovisuales ocultos o semi-ocultos que provocan sensaciones de placer/displacer (eros y tanatos y son las causantes directas de sus nutridas afinidades. Se explicita además cómo en el diseño/ presentación de un universo alienígena aparentemente nuevo (respecto al cine de ciencia ficción precedente el espectador asume una mímesis identificativa y orgánica que se introduce en las profundidades del inconsciente, despertando un interés sorprendente entre audiencias de diferentes generaciones y edades. Se analiza el fenómeno subliminal o subconsciente en el cine, desde el punto de vista de la percepción, a partir de los experimentos publicitarios de los años 50 en una sala de exhibición de los Estados Unidos. También se estudia por primera vez el curioso paralelismo del argumento de la película con el impacto mediático previo y simultáneo del primer bebé probeta nacido el 25 de julio de 1978, en pleno inicio del rodaje de este film en los estudios londinenses Shepperton.AbstractIn a deep review with data previously unpublished, this article analyzes new clues on the movie Alien (Ridley Scott, 1979 and why it has caused an oversized attraction on its release and replenishment over more than three decades. We propose the thesis that the film employs a set of hidden or semi-hidden visual symbols which cause feelings of pleasure / displeasure (Eros and Thanatos and those are the direct cause of its successful release. The article also explains how the design / presentation of a seemingly alien world (compared to previous science fiction films suggest the viewer an organic mimesis which is introduced into the depths of the unconscious, raising a surprising interest among audiences of different generations and ages. We analyze the subliminal or subconscious cinema phenomenon from the point of view of perception experiments which began in the fifties since some advertising experiments were made in an American movie theater. We also study the curious parallels between the argument of the film and the first successful IVF experiment, the born of Louise Joy Brown on July 25, 1978, just at the beginning of Alien shooting in London (Shepperton Studios.
Quaternary oxide halides of group 15 with zinc and cadmium
International Nuclear Information System (INIS)
Rueck, Nadia
2014-01-01
The present thesis ''Quaternary oxide halides of group 15 with zinc and cadmium'' deals with the chemical class of oxide halides, which contain d-block element cations and pnicogens. Over the past few years compounds containing pnicogene cations are intensively investigated. The reason for this is the free electron pair of the Pn"3"+ cation, which is responsible for some interesting properties. Free electron pairs do not only impact the spatial structure of molecules but also the properties of materials. The object of this work was the synthesis and characterization of compounds containing Pn"3"+ cations with free electron pairs. Due to the structure-determining effect of these free electron pairs and in combination with halides it is possible to synthesize compounds with low-dimensional structures like chains and layers. In these compounds the structure is separated into halophilic and chalcophilic sub-structures, which are held together only by weak Van der Waals forces.
Synchronization of coupled active rotators by common noise
Dolmatova, Anastasiya V.; Goldobin, Denis S.; Pikovsky, Arkady
2017-12-01
We study the effect of common noise on coupled active rotators. While such a noise always facilitates synchrony, coupling may be attractive (synchronizing) or repulsive (desynchronizing). We develop an analytical approach based on a transformation to approximate angle-action variables and averaging over fast rotations. For identical rotators, we describe a transition from full to partial synchrony at a critical value of repulsive coupling. For nonidentical rotators, the most nontrivial effect occurs at moderate repulsive coupling, where a juxtaposition of phase locking with frequency repulsion (anti-entrainment) is observed. We show that the frequency repulsion obeys a nontrivial power law.
International Nuclear Information System (INIS)
Singh, B.
1978-01-01
The Sussex matrix elements lack saturation property because of the missing short-range strong repulsion. It is demonstrated that the 3-body repulsive delta force may be used to simulate the effect of the short-range repulsion. When the delta force is added to the Sussex interaction the results are almost identical with those obtained earlier by first calculating a G-matrix from the hard core and then adding this to the old Sussex matrix elements. (author)
Vícha, Jan; Komorovsky, Stanislav; Repisky, Michal; Marek, Radek; Straka, Michal
2018-05-10
The importance of relativistic effects on the NMR parameters in heavy-atom (HA) compounds, particularly the SO-HALA (Spin-Orbit Heavy Atom on the Light Atom) effect on NMR chemical shifts, has been known for about 40 years. Yet, a general correlation between the electronic structure and SO-HALA effect has been missing. By analyzing 1 H NMR chemical shifts of the sixth-period hydrides (Cs-At), we discovered general electronic-structure principles and mechanisms that dictate the size and sign of the SO-HALA NMR chemical shifts. In brief, partially occupied HA valence shells induce relativistic shielding at the light atom (LA) nuclei, while empty HA valence shells induce relativistic deshielding. In particular, the LA nucleus is relativistically shielded in 5d 2 -5d 8 and 6p 4 HA hydrides and deshielded in 4f 0 , 5d 0 , 6s 0 , and 6p 0 HA hydrides. This general and intuitive concept explains periodic trends in the 1 H NMR chemical shifts along the sixth-period hydrides (Cs-At) studied in this work. We present substantial evidence that the introduced principles have a general validity across the periodic table and can be extended to nonhydride LAs. The decades-old question of why compounds with occupied frontier π molecular orbitals (MOs) cause SO-HALA shielding at the LA nuclei, while the frontier σ MOs cause deshielding is answered. We further derive connection between the SO-HALA NMR chemical shifts and Spin-Orbit-induced Electron Deformation Density (SO-EDD), a property that can be obtained easily from differential electron densities and can be represented graphically. SO-EDD provides an intuitive understanding of the SO-HALA effect in terms of the depletion/concentration of the electron density at LA nuclei caused by spin-orbit coupling due to HA in the presence of a magnetic field. Using an analogy between the SO-EDD concept and arguments from classic NMR theory, the complex question of the SO-HALA NMR chemical shifts becomes easily understandable for a wide
International Nuclear Information System (INIS)
Wiskerke, Arjan E.; de Lange, Marc J.L.; Stolte, Steven; Taatjes, Craig A.; van der Avoird, Ad; Klos, Jacek
2004-01-01
coupled-cluster methods including single, double, and noniterated triple excitations (J. Klos, G. Chalasinski, M. T. Berry, R. Bukowski, and S. M. Cybulski, J. Chem. Phys. 112, 2195 (2000)) and correlated electron-pair approximation (M. Yang and M. H. Alexander, J. Chem. Phys. 103, 6973 (1995)) potential energy surfaces. The calculated steric asymmetry S i # yields# f of the inelastic cross sections at E tr = 514 cm -1 is in reasonable agreement with that derived from the present experimental measurements for both spin-manifold conserving (F 1 → F 1 ) and spin-manifold changing (F 1 → F 2 ) collisions, except that the overall sign of the effect is opposite. Additionally, calculated field-free integral cross sections for collisions at E tr = 508 cm -1 are compared to the experimental data of Joswig et al. (J. Chem. Phys. 85, 1904 (1986)). Finally, the calculated differential cross section for collision energy E tr = 491 cm -1 is compared to experimental data of Westley et al. (J. Chem. Phys. 114, 2669 (2001)) for the spin-orbit conserving transition F 1 (j = 0.5) → F 1 f(j(prime) = 3.5)
Refractive index as materials property. Der Brechungsindex als Stoffeigenschaft
Energy Technology Data Exchange (ETDEWEB)
Zilian, U. (Ciba-Geigy AG, Basel (Switzerland))
1991-10-01
The investigation of the relationship between refractive index (n) and molecular structure of a series of gases, liquids, and solids led to the conclusion that the refractive index of a substance is an independent molecular property. Light is refracted by two types of electron pairs. a) Bonding Electron Pairs (BEP) and b) Response Electron Pairs (REP). - Paraffins exhibit only BEPs which can easily be counted. REP is a new term we introduce to quantify the effects of several nonbonding electrons. The inert gases, for example, refract solely with REPs. They can be determined, and the most important ones are herein tabulated or delineated in the text. For compounds with known formular weight (M) and density (d), the refractive index can be simply calculated using the following formula. (orig.).
Study of chi production properties at the CERN Intersecting Storage Rings
International Nuclear Information System (INIS)
Kourkoumelis, C.; Resvanis, L.K.; Filippas, T.A.; Fokitis, E.; Fabjan, C.W.; Fields, T.; Fowler, E.; Lissauer, D.; Mannelli, I.; Mouzourakis, P.; Nappi, A.; Willis, W.J.; Goldberg, M.
1979-01-01
The inclusive production of electron pairs with and without additional photons was measured at the CERN Intersecting Storage Rings (ISR). The investigation of J/psi particles with associated photons indicated that 47 +- 8% of the J/psi were produced via the photonic decay of one of the chi(3.5) states. The upper limit of the production cross-section ratio times the branching ratio into electron pairs of psi' relative to J/psi was found to be 2% at centre-of-mass energy of √s = 62 GeV. (Auth.)
Search for massive photon pair production at the CERN intersecting storage rings
International Nuclear Information System (INIS)
Kourkoumelis, C.; Resvanis, L.K.; Filippas, T.A.; Fokitis, E.; Palmer, R.B.; Rahm, D.C.; Rehak, P.; Stumer, I.; Fabjan, C.W.; Fields, T.
1982-01-01
A search for massive photon pair production at √s=63 GeV has been carried out on the data sample previously employed for the electron pair production study. Positive evidence is reported for msub(γ)sub(γ)>6 GeV, with a production cross-section similar to Drell-Yan electron pairs. The ratio γγ/π 0 π 0 was measured to be approx. equal to10 -3 for a psub(T) of each γ or π 0 above 3 GeV/c. (orig.)
Variational study of the pair hopping model
International Nuclear Information System (INIS)
Fazekas, P.
1990-01-01
We study the ground state of a Hamiltonian introduced by Kolb and Penson for modelling situations in which small electron pairs are formed. The Hamiltonian consists of a tight binding band term, and a term describing the nearest neighbour hopping of electron pairs. We give a Gutzwiller-type variational treatment, first with a single-parameter Ansatz treated in the single site Gutzwiller approximation, and then with more complicated trial wave functions, and an improved Gutzwiller approximation. The calculation yields a transition from a partially paired normal state, in which the spin susceptibility has a diminished value, into a fully paired state. (author). 16 refs, 2 figs
Electromagnetic properties of metals and superconductors
International Nuclear Information System (INIS)
Sinha, K.P.
1977-01-01
Part 1: Metals. 1. Introduction. 1.1. Normal and anomalous skin effects. 2. Helicons and magneto-plasma waves. 3. Helicon-phonon interaction. 3.1. Magneto-plasma (Alfven) waves. 4. Cyclotron waves. 5. Spin waves in electron system. Part 2: Superconductors. 6. Introduction. 6.1. Response to weak electromagnetic fields. 7. Effect of strong radiation field on superconductors. 8. Laser-induced non-equilibrium state in superconductors. 9. Possibility of photon-induced electron pairing - one-boson processes. 10. Possibility of photon-induced electron pairing -two-boson processes. (author)
A grand unified model for liganded gold clusters
Xu, Wen Wu; Zhu, Beien; Zeng, Xiao Cheng; Gao, Yi
2016-12-01
A grand unified model (GUM) is developed to achieve fundamental understanding of rich structures of all 71 liganded gold clusters reported to date. Inspired by the quark model by which composite particles (for example, protons and neutrons) are formed by combining three quarks (or flavours), here gold atoms are assigned three `flavours' (namely, bottom, middle and top) to represent three possible valence states. The `composite particles' in GUM are categorized into two groups: variants of triangular elementary block Au3(2e) and tetrahedral elementary block Au4(2e), all satisfying the duet rule (2e) of the valence shell, akin to the octet rule in general chemistry. The elementary blocks, when packed together, form the cores of liganded gold clusters. With the GUM, structures of 71 liganded gold clusters and their growth mechanism can be deciphered altogether. Although GUM is a predictive heuristic and may not be necessarily reflective of the actual electronic structure, several highly stable liganded gold clusters are predicted, thereby offering GUM-guided synthesis of liganded gold clusters by design.
Ground-state structures of Hafnium clusters
Energy Technology Data Exchange (ETDEWEB)
Ng, Wei Chun; Yoon, Tiem Leong [School of Physics, Universiti Sains Malaysia, 11800 USM, Penang (Malaysia); Lim, Thong Leng [Faculty of Engineering and Technoloty, Multimedia University, Melaca Campus, 75450 Melaka (Malaysia)
2015-04-24
Hafnium (Hf) is a very large tetra-valence d-block element which is able to form relatively long covalent bond. Researchers are interested to search for substitution to silicon in the semi-conductor industry. We attempt to obtain the ground-state structures of small Hf clusters at both empirical and density-functional theory (DFT) levels. For calculations at the empirical level, charge-optimized many-body functional potential (COMB) is used. The lowest-energy structures are obtained via a novel global-minimum search algorithm known as parallel tempering Monte-Carlo Basin-Hopping and Genetic Algorithm (PTMBHGA). The virtue of using COMB potential for Hf cluster calculation lies in the fact that by including the charge optimization at the valence shells, we can encourage the formation of proper bond hybridization, and thus getting the correct bond order. The obtained structures are further optimized using DFT to ensure a close proximity to the ground-state.
Pham, Tien-Lam; Nguyen, Nguyen-Duong; Nguyen, Van-Doan; Kino, Hiori; Miyake, Takashi; Dam, Hieu-Chi
2018-05-01
We have developed a descriptor named Orbital Field Matrix (OFM) for representing material structures in datasets of multi-element materials. The descriptor is based on the information regarding atomic valence shell electrons and their coordination. In this work, we develop an extension of OFM called OFM1. We have shown that these descriptors are highly applicable in predicting the physical properties of materials and in providing insights on the materials space by mapping into a low embedded dimensional space. Our experiments with transition metal/lanthanide metal alloys show that the local magnetic moments and formation energies can be accurately reproduced using simple nearest-neighbor regression, thus confirming the relevance of our descriptors. Using kernel ridge regressions, we could accurately reproduce formation energies and local magnetic moments calculated based on first-principles, with mean absolute errors of 0.03 μB and 0.10 eV/atom, respectively. We show that meaningful low-dimensional representations can be extracted from the original descriptor using descriptive learning algorithms. Intuitive prehension on the materials space, qualitative evaluation on the similarities in local structures or crystalline materials, and inference in the designing of new materials by element substitution can be performed effectively based on these low-dimensional representations.
Attosecond Delays in Molecular Photoionization.
Huppert, Martin; Jordan, Inga; Baykusheva, Denitsa; von Conta, Aaron; Wörner, Hans Jakob
2016-08-26
We report measurements of energy-dependent photoionization delays between the two outermost valence shells of N_{2}O and H_{2}O. The combination of single-shot signal referencing with the use of different metal foils to filter the attosecond pulse train enables us to extract delays from congested spectra. Remarkably large delays up to 160 as are observed in N_{2}O, whereas the delays in H_{2}O are all smaller than 50 as in the photon-energy range of 20-40 eV. These results are interpreted by developing a theory of molecular photoionization delays. The long delays measured in N_{2}O are shown to reflect the population of molecular shape resonances that trap the photoelectron for a duration of up to ∼110 as. The unstructured continua of H_{2}O result in much smaller delays at the same photon energies. Our experimental and theoretical methods make the study of molecular attosecond photoionization dynamics accessible.
Two-color above-threshold ionization of atoms and ions in XUV Bessel beams and intense laser light
Seipt, D.; Müller, R. A.; Surzhykov, A.; Fritzsche, S.
2016-11-01
The two-color above-threshold ionization (ATI) of atoms and ions is investigated for a vortex Bessel beam in the presence of a strong near-infrared (NIR) light field. While the photoionization is caused by the photons from the weak but extreme ultraviolet (XUV) vortex Bessel beam, the energy and angular distribution of the photoelectrons and their sideband structure are affected by the plane-wave NIR field. We here explore the energy spectra and angular emission of the photoelectrons in such two-color fields as a function of the size and location of the target atoms with regard to the beam axis. In addition, analog to the circular dichroism in typical two-color ATI experiments with circularly polarized light, we define and discuss seven different dichroism signals for such vortex Bessel beams that arise from the various combinations of the orbital and spin angular momenta of the two light fields. For localized targets, it is found that these dichroism signals strongly depend on the size and position of the atoms relative to the beam. For macroscopically extended targets, in contrast, three of these dichroism signals tend to zero, while the other four just coincide with the standard circular dichroism, similar as for Bessel beams with a small opening angle. Detailed computations of the dichroism are performed and discussed for the 4 s valence-shell photoionization of Ca+ ions.
Mota, Elder A V; Neto, Abel F G; Marques, Francisco C; Mota, Gunar V S; Martins, Marcelo G; Costa, Fabio L P; Borges, Rosivaldo S; Neto, Antonio M J C
2018-07-01
The electronic structures and optical properties of triphenylamine-functionalized graphene (G-TPA) doped with transition metals, using water as a solvent, were theoretically investigated to verify the efficiency of photocatalytic hydrogen production with the use of transition metals. This study was performed by Density Functional Theory and Time-dependent Density Functional Theory through Gaussian 09W software, adopting the B3LYP functional for all structures. The 6-31g(d) basis set was used for H, C and N atoms, and the LANL2DZ basis set for transition metals using the Effective Core Potentials method. Two approaches were adopted: (1) using single metallic dopants (Ni, Pd, Fe, Os and Pt) and (2) using combinations of Ni with the other dopants (NiPd, NiPt, NiFe and NiOs). The DOS spectra reveal an increase of accessible states in the valence shell, in addition to a gap decrease for all dopants. This doping also increases the absorption in the visible region of solar radiation where sunlight is most intense (400 nm to 700 nm), with additional absorption peaks. The results lead us to propose the G-TPA structures doped with Ni, Pd, Pt, NiPt or NiPd to be novel catalysts for the conversion of solar energy for photocatalytic hydrogen production, since they improve the absorption of solar energy in the range of interest for solar radiation; and act as reaction centers, reducing the required overpotential for hydrogen production from water.
On the control parameters of the quasi-one dimensional superconductivity in Sc{sub 3}CoC{sub 4}
Energy Technology Data Exchange (ETDEWEB)
Eickerling, Georg; Hauf, Christoph; Scheidt, Ernst-Wilhelm; Reichardt, Lena; Schneider, Christian; Scherer, Wolfgang [Institut fuer Physik, Universitaet Augsburg, Universitaetstrasse 1, 86179 Augsburg (Germany); Munoz, Alfonso [Departamento de Fisica Fundamental II, Instituto de Materiales y Nanotecnologia, Universidad de La Laguna, Tenerife (Spain); Lopez-Moreno, Sinhue [Escuela Superior Cd. Sahagun, Universidad Autonoma del Estado de Hidalgo, Carretera Cd. Sahagun-Otumba s/n. 43990, Hidalgo (Mexico); Humberto Romero, Aldo [Physics Department, West Virginia University, Morgantown, West Virginia 26506-6315 (United States); Max Planck Institut fuer Mikrostruktur Physik, Weinberg 2, 06120 Halle (Germany); Porcher, Florence; Andre, Gilles [Laboratoire Leon Brillouin, UMR12 CEA-CNRS, Bat 563 CEA Saclay, 91191 Gif sur Yvette Cedex (France); Poettgen, Rainer [Institut fuer Anorganische und Analytische Chemie, Universitaet Muenster, Corrensstrasse 30, 48149 Muenster (Germany)
2013-09-15
Within the series of ternary rare-earth transition metal carbides Sc{sub 3}TC{sub 4} (T = Fe, Co, Ni) only the Co congener displays a structural phase transition at 72 K and an onset of bulk superconductivity at 4.5 K. In this paper we present the results of a detailed analysis of the structural, electronic, and vibrational properties of the low-temperature phase of Sc{sub 3}CoC{sub 4} that represents one of the few well-documented examples of a quasi one-dimensional (1D) superconductor. Variable temperature neutron powder diffraction and low temperature X-ray diffraction experiments were performed in order to confirm the subtle structural distortions during the phase transition. The results of periodic electronic structure calculations indicate, that the structural transition can clearly be identified as a Peierls-type distortion and by a comparison with the isostructural carbide Sc{sub 3}FeC{sub 4} we are able to identify the chemical, electronic, and the vibrational control parameters of the transition. Topological analyses of the electron density distribution and of the valence shell charge concentrations at the cobalt atom finally allow us to directly correlate the changes in the electronic structure due to the Peierls transition in reciprocal space with the according subtle changes in the real space properties of Sc{sub 3}CoC{sub 4}. (Copyright copyright 2013 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)
RM1 Semiempirical Quantum Chemistry: Parameters for Trivalent Lanthanum, Cerium and Praseodymium.
Directory of Open Access Journals (Sweden)
José Diogo L Dutra
Full Text Available The RM1 model for the lanthanides is parameterized for complexes of the trications of lanthanum, cerium, and praseodymium. The semiempirical quantum chemical model core stands for the [Xe]4fn electronic configuration, with n =0,1,2 for La(III, Ce(III, and Pr(III, respectively. In addition, the valence shell is described by three electrons in a set of 5d, 6s, and 6p orbitals. Results indicate that the present model is more accurate than the previous sparkle models, although these are still very good methods provided the ligands only possess oxygen or nitrogen atoms directly coordinated to the lanthanide ion. For all other different types of coordination, the present RM1 model for the lanthanides is much superior and must definitely be used. Overall, the accuracy of the model is of the order of 0.07Å for La(III and Pr(III, and 0.08Å for Ce(III for lanthanide-ligand atom distances which lie mostly around the 2.3Å to 2.6Å interval, implying an error around 3% only.
(e, 2e) triple differential cross sections of alkali and alkali earth atoms: Na, K and Mg, Ca
International Nuclear Information System (INIS)
Hitawala, U; Purohit, G; Sud, K K
2008-01-01
Recently low-energy measurements have been reported for alkali targets Na and K and alkali earth targets Mg and Ca in coplanar symmetric geometry. We report the results of our calculation of triple differential cross section (TDCS) for electron impact single ionization (i.e. (e, 2e) processes) of alkali atoms Na, K and alkali earth atoms Mg, Ca in coplanar symmetric geometry. We have performed the present calculations using the distorted-wave Born approximation (DWBA) formalism at intermediate incident electron energies used in the recently performed experiments. Ionization takes place from the valence shell for all the targets investigated and the outgoing electrons share the excess energy equally. We have also considered the effect of target polarization in our DWBA calculations which may be an important quantity at incident electron energies used in the present investigation. We find that the DWBA formalism is able to reproduce most of the trend of experimental data and may provide a future direction for further investigation of ionization process on alkali and alkali earth metals. It is also observed that the second-order effects are more important to understand the collision dynamics of (e, 2e) processes on alkali earth targets
Dynamics of electron emission in double photoionization processes near the krypton 3d threshold
International Nuclear Information System (INIS)
Penent, F; Sheinerman, S; Andric, L; Lablanquie, P; Palaudoux, J; Becker, U; Braune, M; Viefhaus, J; Eland, J H D
2008-01-01
Two-electron emission following photoabsorption near the Kr 3d threshold is investigated both experimentally and theoretically. On the experimental side, electron/electron coincidences using a magnetic bottle time-of-flight spectrometer allow us to observe the complete double photo ionization (DPI) continua of selected Kr 2+ final states, and to see how these continua are affected by resonant processes in the vicinity of the Kr 3d threshold. The analysis is based on a quantum mechanical approach that takes into account the contribution of three different processes: (A) Auger decay of the inner 3d vacancy with the associated post-collision interaction (PCI) effects, (B) capture of slow photoelectrons into discrete states followed by valence multiplet decay (VMD) of the excited ionic states and (C) valence shell DPI. The dominant process for each Kr 2+ (4p -2 ) final state is the photoionization of the inner shell followed by Auger decay of the 3d vacancies. Moreover, for the 4p -2 ( 3 P) and 4p -2 ( 1 D) final ionic states an important contribution comes from the processes of slow photoelectron capture followed by VMD as well as from double ionization of the outer shell involving also VMD
Ionization photophysics and spectroscopy of dicyanoacetylene
International Nuclear Information System (INIS)
Leach, Sydney; Champion, Norbert; Schwell, Martin; Bénilan, Yves; Fray, Nicolas; Gazeau, Marie-Claire; Garcia, Gustavo A.; Gaie-Levrel, François; Guillemin, Jean-Claude
2013-01-01
Photoionization of dicyanoacetylene was studied using synchrotron radiation over the excitation range 8–25 eV, with photoelectron-photoion coincidence techniques. The absolute ionization cross-section and detailed spectroscopic aspects of the parent ion were recorded. The adiabatic ionization energy of dicyanoacetylene was measured as 11.80 ± 0.01 eV. A detailed analysis of the cation spectroscopy involves new aspects and new assignments of the vibrational components to excitation of the quasi-degenerate A 2 Π g , B 2 Σ g + states as well as the C 2 Σ u + and D 2 Π u states of the cation. Some of the structured autoionization features observed in the 12.4–15 eV region of the total ion yield spectrum were assigned to vibrational components of valence shell transitions and to two previously unknown Rydberg series converging to the D 2 Π u state of C 4 N 2 + . The appearance energies of the fragment ions C 4 N + , C 3 N + , C 4 + , C 2 N + , and C 2 + were measured and their heats of formation were determined and compared with existing literature values. Thermochemical calculations of the appearance potentials of these and other weaker ions were used to infer aspects of dissociative ionization pathways
International Nuclear Information System (INIS)
McCarthy, I.E.; Weigold, E.
1976-01-01
We present a detailed treatment of the theoretical and experimental aspects of the symmetric (e,2e) reaction in atoms, molecules and solids. Two experimental arrangements are described for measuring angular correlations and separation energy spectra, the one arrangement employing coplanar and the other noncoplanar symmetric kinematics. The latter arrangement is shown to be particularly suitable for extracting structure information. The basic approximation, the factorized distorted-wave off-shell impulse approximation with fully distorted waves, is shown to correctly describe the reaction in some test cases, as does the phase distortion approximation. At energies of the order of 1200 eV the simple eikonal and plane wave approximations adequately describe the valence shell cross sections for light atoms and molecules containing first row elements. Energy independent structure information is obtained on: (a) shapes and magnitudes of the square of the momentum space wave functions for individual electron orbitals; (b) separation energies for individual ion eigenstates; (c) the characteristic orbital of each state; and (d) spectroscopic factors describing the probability that an eigenstate contains the principal configuration of a hole in the characteristic orbital for each eigenstate. Comparison is made with photoelectron spectroscopy and Compton scattering, since they separately yield some of the information obtained by the (e,2e) method. A brief summary is given of other electron-electron coincidence experiments. (author)
Localized hole effects in inner-shell excitation
International Nuclear Information System (INIS)
Rescigno, T.N.; Orel, A.E.
1983-01-01
Ab initio calculations of valence shell ionization potentials have shown that orbital relaxation and correlation differences usually make contributions of comparable magnitude. In marked contrast to this observation is the situation for deep core ionization, where correlation differences (approx. 1 eV) play a relatively minor role compared to orbital relaxation (approx. 20 eV). Theoretical calculations have shown that this relaxation is most easily described if the 1s-vacancy created by a K-shell excitation is allowed to localize on one of the atomic centers. For molecules possessing a center of inversion, this means that the molecular orbitals that best describe the final state do not transform as any irreducible representation of the molecular point group. Recent experimental work by Shaw, King, Read and Cvejanovic and by Stefani and coworkers has prompted us to carry out further calculations on N 2 , as well as analogous investigations of 1s/sub N/ → π* excitation in NO and N 2 O. The generalized oscillator strengths display a striking similarity and point to the essential correctness of the localized hole picture for N 2 . The theoretical calculations are briefly described, followed by a summary of the results and comparison to experiment, followed by a short discussion
Leggett-Garg inequalities violation via the Fermi contact hyperfine interaction
Energy Technology Data Exchange (ETDEWEB)
Lobejko, Marcin; Dajka, Jerzy [Institute of Physics, University of Silesia, Katowice (Poland); Silesian Center for Education and Interdisciplinary Research, University of Silesia, Chorzow (Poland)
2017-06-15
In this paper we examine theoretically how the spin-spin interaction between a nuclei and an electron in the atom affects violation of the Leggett-Garg inequalities. We consider the simplest case of atoms in the {sup 2}S{sub 1/2} state that in the valence shell have just a single electron and the evolution in time of the spin is dictated only by the Fermi contact hyperfine interaction. We found that for special initial conditions and a particular measured observable the high spin nucleus couple to the valence electron such that violation of Leggett-Garg inequalities increases with total spin of states. Consequently, our results show that for the Hydrogen, the smallest atom in Nature, the violation of the Leggett-Garg inequalities is the smallest whereas for the largest atom, the Cesium, the violation is the largest. Moreover, this violation does not depend on a principal quantum number, thus our model can be used for Rydberg atoms in order to test macrorealism for 'almost macroscopic' objects. (copyright 2016 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)
The Influence of Oxygen Substitution on the Optoelectronic Properties of ZnTe
Directory of Open Access Journals (Sweden)
Imad Khan
2016-01-01
Full Text Available We communicate theoretical results of the structural, electronic, and optical properties of ZnOxTe1-x (0≤x≤1 in the zincblende structure. The calculations are performed using full potential linearized augmented plane waves (FP-LAPW method, based on density functional theory (DFT. The structural properties are calculated with simple GGA (PBEsol, while the electronic and optical properties are calculated using mBJ-GGA. The mBJ-GGA is used to properly treat the active d-orbital in their valence shell. The ZnOTe alloy is highly lattice mismatched and consequently the lattice constants and bulk moduli largely deviate from the linear behavior. The calculated bandgaps are in agreement with the experimentally measured values, where the nature of bandgaps is direct for the whole range of x except at x=0.25. We also calculate the bandgap bowing parameter from our accurate bandgaps and resolve the existing controversy in this parameter.
Measurement of the first ionization potential of lawrencium (element 103)
Sato, T K; Borschevsky, A; Stora, T; Sato, N; Kaneya, Y; Tsukada, K; Düllmann, Ch E; Eberhardt, K; Eliav, E; Ichikawa, S; Kaldor, U; Kratz, J V; Miyashita, S; Nagame, Y; Ooe, K; Osa, A; Renisch, D; Runke, J; Schädel, M; Thörle-Pospiech, P; Toyoshima, A; Trautmann, N
2015-01-01
The chemical properties of an element are primarily governed by the configuration of electrons in the valence shell. Relativistic effects influence the electronic structure of heavy elements in the sixth row of the periodic table, and these effects increase dramatically in the seventh row—including the actinides—even affecting ground-state configurations. Atomic s and p1/2 orbitals are stabilized by relativistic effects, whereas p3/2, d and f orbitals are destabilized, so that ground-state configurations of heavy elements may differ from those of lighter elements in the same group. The first ionization potential (IP1) is a measure of the energy required to remove one valence electron from a neutral atom, and is an atomic property that reflects the outermost electronic configuration. Precise and accurate experimental determination of IP1 gives information on the binding energy of valence electrons, and also, therefore, on the degree of relativistic stabilization. However, such measurements are hampered by ...
International Nuclear Information System (INIS)
Newman, D.E.
1975-01-01
Describes an experiment to measure beta decays of the sigma particle. Sigmas produced by stopping a K - beam in a liquid hydrogen target decayed in the following reactions: Kp → Σπ; Σ → Neν. The electron and pion were detected by wire spark chambers in a magnetic spectrometer and by plastic scintillators, and were differentiated by a threshold gas Cherenkov counter. The neutron was detected by liquid scintillation counters. The data (n = 3) shell electrons or the highly excited electrons decay first. Instead, it is suggested that when there are two to five electrons in highly excited states immediately after a heavy ion--atom collision the first transitions to occur will be among highly excited Rydberg states in a cascade down to the 4s, 4p, and 3d-subshells. If one of the long lived states becomes occupied by electrons promoted during the collision or by electrons falling from higher levels, it will not decay until after the valence shell decays. LMM rates calculated to test the methods used are compared to previous works. The mixing coefficients are given in terms of the states 4s4p, 45sp+-, and 5s5p. The applicability of Cooper, Fano, and Prats' discussion of the energies and transition rates of doubly excited states is considered
Photoionization of gallium at 3d-4p and 4s-np (n = 5,6) resonances
International Nuclear Information System (INIS)
Caldwell, C.D.; Krause, M.O.; Jimenez-Mier, J.
1988-01-01
The simplest atoms having nonspherical symmetry are those with a single p electron in a valence shell. Of these, the group IIIB elements are excellent examples. As such, they form test cases for photoionization from open-shell systems. Through photoelectron-spectroscopy techniques, we have examined both partial cross sections and angular-distribution parameters for autoionization corresponding to promotion of a 3d electron to the 4p shell of gallium. The resulting dp 2 configuration gives rise to a complicated multiplet structure across which the angular-distribution parameter varies considerably. We have also looked at the simpler structure resulting from promotion of one s electron to an np level, n = 5,6. For these cases, the multiplet structure is simpler, but the influence of the resonance on the cross section and the angular distribution is pronounced. For the 4s4p( 3 P)5p resonance we find a value of β = -1 at the cross-section minimum. No calculations have been performed for this system, so we attempt a qualitative interpretation of our results based on an angular-momentum-transfer analysis
Collective and planetary motion in atoms
International Nuclear Information System (INIS)
Berry, R.S.
1986-01-01
The evolution of the conception of electron correlation is sketched, particularly the ideas that emerged in the late 1970s. Those ideas have led to a deep reexamination of the behavior of electrons sharing a valence shell. Doubly-excited helium was the first case in which it could be clearly established that the electronic states exhibit collective rotations and vibrations, rather than predominantly independent-particle-like behavior. More recently, it has appeared that the ground states and most but not all of the low-lying excited states of the alkaline-earth atoms are also much more like collective rotor-vibrators than like quantum analogues of solar systems. The appearance of such molecule-like characteristics for the electrons in atoms leads to a search for independent-particle-like behavior for atoms in highly excited vibrational states of small molecules such as H 2 O, NH 3 and CH 4 . Together, the two kinds of systems potentially exhibiting characteristics traditionally associated with the other suggest trying to find a more unified formulation of few-body problems that makes collective and independent-particle behavior into related but complementary manifestations of some more general characterization of the states of few-body systems. (Auth.)
Equilibrium and non-equilibrium cluster phases in colloids with competing interactions
Mani, Ethayaraja; Lechner, Wolfgang; Kegel, Willem K.; Bolhuis, Peter G.
2014-01-01
The phase behavior of colloids that interact via competing interactions-short-range attraction and long-range repulsion-is studied by computer simulation. In particular, for a fixed strength and range of repulsion, the effect of the strength of an attractive interaction (ε) on the phase behavior is
Transient Tip-Sample Interactions in High-Speed AFM Imaging of 3D nano structures
Keyvani Janbahan, A.; Sadeghian Marnani, H; Goosen, H.; Keulen, F. van
2015-01-01
The maximum amount of repulsive force applied to the surface plays a very important role in damage of tip or sample in Atomic Force Microscopy(AFM). So far, many investigations have focused on peak repulsive forces in tapping mode AFM in steady state conditions. However, it is known that AFM could
Gauge field back reaction on a black hole
International Nuclear Information System (INIS)
Hochberg, D.; Kephart, T.W.
1993-01-01
The order-ℎ fluctuations of gauge fields in the vicinity of a black hole can create a repulsive antigravity region extending out beyond the renormalized Schwarzschild horizon. If the strength of this repulsive force increases as higher orders in the back reaction are included, the formation of a wormholelike object could occur
Dimensionality of Local Minimizers of the Interaction Energy
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.
Dimensionality of Local Minimizers of the Interaction Energy
Balagué , D.; Carrillo, J. A.; Laurent, T.; Raoul, G.
2013-01-01
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.
Strong enhancement of transport by interaction on contact links
DEFF Research Database (Denmark)
Bohr, Dan; Schmitteckert, P.
2007-01-01
Strong repulsive interactions within a one-dimensional Fermi system in a two-probe configuration normally lead to a reduced off-resonance conductance. We show that if the repulsive interaction extends to the contact regions, a strong increase of the conductance may occur, even for systems where o...
Low-energy nuclear physics with high-segmentation silicon arrays
International Nuclear Information System (INIS)
Betts, R.R.; Univ. of Illinois, Chicago, IL
1994-01-01
A brief history is given of silicon detectors leading up to the development of ion-implanted strip detectors. Two examples of their use in low energy nuclear physics are discussed; the search for exotic alpha-chain states in 24 Mg and studies of anomalous positron-electron pairs produced in collisions of very heavy ions