A dynamical quasiparticle approach for the QGP bulk and transport properties
NASA Astrophysics Data System (ADS)
Berrehrah, Hamza; Bratkovskaya, Elena; Steinert, Thorsten; Cassing, Wolfgang
2016-05-01
The properties of quantum chromodynamics (QCD) nowadays are accessible by lattice QCD calculations at vanishing quark chemical potential μq = 0, but often lack a transparent physical interpretation. In this review, we report about results from an extended dynamical quasiparticle model (DQPM∗) in which the effective parton propagators have a complex self-energy that depends on the temperature T of the medium as well as on the chemical potential μq and the parton three-momentum p with respect to the medium at rest. It is demonstrated that this approach allows for a good description of QCD thermodynamics with respect to the entropy density, pressure, etc. above the critical temperature Tc ≈ 158 MeV. Furthermore, the quark susceptibility χq and the quark number density nq are found to be reproduced simultaneously at zero and finite quark chemical potential. The shear and bulk viscosities η,ζ, and the electric conductivity σe from the DQPM∗ also turn out in close agreement with lattice results for μq =0. The DQPM∗, furthermore, allows to evaluate the momentum p, T and μq dependencies of the partonic degrees of freedom also for larger μq which are mandatory for transport studies of heavy-ion collisions in the regime 5GeV < sNN < 10GeV. We finally calculate the charm quark diffusion coefficient Ds - evaluated from the differential cross-sections of partons in the medium for light and heavy quarks by employing the propagators and couplings from the DQPM - and compare it to the available lattice data. It is argued that the complete set of observables allows for a transparent interpretation of the properties of hot QCD.
Superfluid 4He dynamics beyond quasiparticle excitations
NASA Astrophysics Data System (ADS)
Beauvois, K.; Campbell, C. E.; Dawidowski, J.; Fâk, B.; Godfrin, H.; Krotscheck, E.; Lauter, H.-J.; Lichtenegger, T.; Ollivier, J.; Sultan, A.
2016-07-01
The dynamics of superfluid 4He at and above the Landau quasiparticle regime is investigated by high-precision inelastic neutron scattering measurements of the dynamic structure factor. A highly structured response is observed above the familiar phonon-maxon-roton spectrum, characterized by sharp thresholds for phonon-phonon, maxon-roton, and roton-roton coupling processes. The experimental dynamic structure factor is compared to the calculation of the same physical quantity by a dynamic many-body theory including three-phonon processes self-consistently. The theory is found to provide a quantitative description of the dynamics of the correlated bosons for energies up to about three times that of the Landau quasiparticles.
Quasiparticle properties of Ge(111)-2 times 1 surface
Zhu, X.; Louie, S.G.
1992-08-01
We have studied from first principles the quasiparticle properties of the 2 {times} 1 reconstructed (111) surface of Ge. Quasiparticle energies are calculated using the GW expansion of the electron self energy operator. The calculations explain a spectrum of experimental results obtained from photoemission, inverse photoemission, optical absorption, scanning tunneling microscopy, etc., for this surface. We also present a quasiparticle theory for the photoelectric threshold and examine the effects of many body corrections for this quantity.
Nonequilibrium electron dynamics: Formation of the quasiparticle peak
NASA Astrophysics Data System (ADS)
Sayyad, Sharareh; Eckstein, Martin
We characterize how the narrow quasiparticle band of the one-band Hubbard model forms out of a bad metallic state in a time-dependent metal-insulator transition, using nonequilibrium slave-rotor dynamical mean field theory. Our results exhibit a nontrivial electronic timescale which is much longer than the width of the quasiparticle peak itself. To study this timescale, we perform a fast ramp from the insulating phase into the metallic region of the phase diagram, resulting in a highly excited state, and study the equilibration of the system with a weakly coupled phononic bath. The slow relaxation behavior is explained by surveilling the interplay between spinon and rotor degrees of freedom. Since the system is initially prepared in an insulating phase, the quasi-particle peak emerges when spinons catch up the metal-insulator crossover region, which is reached earlier by the rotor. At this point, spinon and rotor become weakly coupled, and the resulting very slow equilibration of the spinon is a bottleneck for the dynamics. After the birth of the quasiparticle peak, its height enhances by the construction of the low-energy spectrum of the rotor, which then lacks behind the relaxation of the spinon.
Dynamics of Weyl quasiparticles in an optical lattice
NASA Astrophysics Data System (ADS)
Li, Zhi; Wang, Huai-Qiang; Zhang, Dan-Wei; Zhu, Shi-Liang; Xing, Ding-Yu
2016-10-01
We investigate the dynamics of the Weyl quasiparticles emerged in an optical lattice where the topological Weyl semimetal and trivial band insulator phases can be adjusted with the on-site energy. The evolution of the density distribution is demonstrated to have an anomalous velocity in the Weyl semimetal but a steady Zitterbewegung effect in the band insulator. Our analysis demonstrates that the chirality of the system can be directly determined from the positions of the atomic center of mass. Furthermore, the amplitude and the period of the relativistic Zitterbewegung oscillations are shown to be observable with the time-of-flight experiments.
ARPES Studies of Cuprate Fermiology: Superconductivity, Pseudogap and Quasiparticle Dynamics
Vishik, Inna
2011-06-23
We present angle-resolved photoemission spectroscopy (ARPES) studies of the cuprate high-temperature superconductors which elucidate the relation between superconductivity and the pseudogap and highlight low-energy quasiparticle dynamics in the superconducting state. Our experiments suggest that the pseudogap and superconducting gap represent distinct states, which coexist below T{sub c}. Studies on Bi-2212 demonstrate that the near-nodal and near-antinodal regions behave differently as a function of temperature and doping, implying that different orders dominate in different momentum-space regions. However, the ubiquity of sharp quasiparticles all around the Fermi surface in Bi-2212 indicates that superconductivity extends into the momentum-space region dominated by the pseudogap, revealing subtlety in this dichotomy. In Bi-2201, the temperature dependence of antinodal spectra reveals particle-hole asymmetry and anomalous spectral broadening, which may constrain the explanation for the pseudogap. Recognizing that electron-boson coupling is an important aspect of cuprate physics, we close with a discussion of the multiple 'kinks' in the nodal dispersion. Understanding these may be important to establishing which excitations are important to superconductivity.
Pump probe spectroscopy of quasiparticle dynamics in cuprate superconductors
Segre, Gino P.
2001-05-01
Pump probe spectroscopy is used to examine the picosecond response of a BSCCO thin film, and two YBCO crystals in the near infrared. The role of pump fluence and temperature have been closely examined in an effort to clarify the mechanism by which the quasiparticles rejoin the condensate. BSCCO results suggest that the recombination behavior is consistent with the d-wave density of states in that quasiparticles appear to relax to the nodes immediately before they rejoin the condensate. The first substantial investigation of polarized pump probe response in detwinned YBCO crystals is also reported. Dramatic doping dependent anisotropies along the a and b axes are observed in time and temperature resolved studies. Among many results, we highlight the discovery of an anomalous temperature and time dependence of a- axis response in optimally doped YBCO. We also report on the first observation of the photoinduced response in a magnetic field. We find the amplitude of the response, and in some cases, the dynamics considerably changed with the application of a 6T field. Finally, we speculate on two of the many theoretical directions stimulated by our results. We find that the two-fluid model suggests a mechanism to explain how changes at very low energies are visible to a high-energy probe. Also discussed are basic recombination processes which may play a role in the observed decay.
Dynamics of Hubbard-Band Quasiparticles in Disordered Optical Lattices
NASA Astrophysics Data System (ADS)
Scarola, Vito; Demarco, Brian
Recent experiments use transport of degenerate Fermi gases in optical lattices (Kondov et al. Phys. Rev. Lett. 114, 083002 (2015) to probe the interplay of disorder and strong interactions. These experiments find evidence for an intriguing insulating phase where quantum diffusion is completely suppressed by strong disorder. Quantitative interpretation of these experiments remains an open problem that requires inclusion of non-zero entropy, strong interaction, and trapping in an Anderson-Hubbard model. We construct a theory of dynamics of Hubbard-band quasiparticles tailored to trapped optical lattice experiments. We compare the theory directly with center-of-mass transport experiments of Kondov et al. with no fitting parameters. The close agreement between theory and experiments shows that the suppression of transport is only partly due to finite entropy effects. We argue that the complete suppression of transport is consistent with short-time, finite size precursors of Anderson localization of Hubbard-band quasiparticles. The combination of our theoretical framework and optical lattice experiments offers an important platform for studying localization in isolated many-body quantum systems. V.W.S. acknowledges support from AFOSR under Grant FA9550-11-1-0313.
Resilient quasiparticles in Ruthenates: transport properties within LDA+DMFT method
NASA Astrophysics Data System (ADS)
Deng, Xiaoyu; Haule, Kristjan; Kotliar, Gabriel
2015-03-01
Many Rutheniums are strongly correlated metals with Fermi Liquid behavior found only a small temperature scale. Non-Fermi signatures appear in both their resistivity and optical conductivity. We study the transport properties of a set of Ruthenates within first principle methods in combination with dynamical mean field theory and find reasonable agreement with experimental findings. The non-Fermi-liquid features are attributed to the temperature dependence of resilient quasiparticles, which survives above the Fermi liquid temperature scale and exhibits a strong temperature dependence in their effective mass enhancement and scattering rate.
Quasiparticle band structures and optical properties of magnesium fluoride
NASA Astrophysics Data System (ADS)
Yi, Zhijun; Jia, Ran
2012-02-01
The quasiparticle and optical properties of magnesium fluoride (MgF2) are computed within the GW approximation based on many-body perturbation theory (MBPT). The many-body effects appearing in self-energy and electron-hole interactions have an important influence on the electronic and optical properties. The DFT-LDA calculation shows a 6.78 eV band gap. Two methods are employed to evaluate the self-energy within the GW approximation in the present work. The generalized plasmon pole model (GPP) provides a band gap of 12.17 eV, which agrees well with the experimental value of 12.4 eV (Thomas et al 1973 Phys. Status Solidi b 56 163). Another band gap value of 11.30 eV is obtained by using a full frequency-dependent self-energy, which is also not far from the experimental value and is much better than the result from the LDA calculation. The calculated optical spectrum within DFT is significantly different from the experiment. Although the calculated optical absorption threshold within the GW method is close to the experiment, the overall shape of the spectrum is still similar to the case of DFT. However, the overall shape of the spectrum via the Bethe-Salpeter equation (BSE) method agrees well with the experiment.
Quasiparticle band structures and optical properties of magnesium fluoride.
Yi, Zhijun; Jia, Ran
2012-02-29
The quasiparticle and optical properties of magnesium fluoride (MgF(2)) are computed within the GW approximation based on many-body perturbation theory (MBPT). The many-body effects appearing in self-energy and electron-hole interactions have an important influence on the electronic and optical properties. The DFT-LDA calculation shows a 6.78 eV band gap. Two methods are employed to evaluate the self-energy within the GW approximation in the present work. The generalized plasmon pole model (GPP) provides a band gap of 12.17 eV, which agrees well with the experimental value of 12.4 eV (Thomas et al 1973 Phys. Status Solidi b 56 163). Another band gap value of 11.30 eV is obtained by using a full frequency-dependent self-energy, which is also not far from the experimental value and is much better than the result from the LDA calculation. The calculated optical spectrum within DFT is significantly different from the experiment. Although the calculated optical absorption threshold within the GW method is close to the experiment, the overall shape of the spectrum is still similar to the case of DFT. However, the overall shape of the spectrum via the Bethe-Salpeter equation (BSE) method agrees well with the experiment.
Mixed quantum-classical versus full quantum dynamics: Coupled quasiparticle-oscillator system
NASA Astrophysics Data System (ADS)
Schanz, Holger; Esser, Bernd
1997-05-01
The relation between the dynamical properties of a coupled quasiparticle-oscillator system in the mixed quantum-classical and fully quantized descriptions is investigated. The system is considered as a model for applying a stepwise quantization. Features of the nonlinear dynamics in the mixed description such as the presence of a separatrix structure or regular and chaotic motion are shown to be reflected in the evolu- tion of the quantum state vector of the fully quantized system. In particular, it is demonstrated how wave packets propagate along the separatrix structure of the mixed description, and that chaotic dynamics leads to a strongly entangled quantum state vector. Special emphasis is given to viewing the system from a dyn- amical Born-Oppenheimer approximation defining integrable reference oscillators, and elucidating the role of the nonadiabatic couplings which complement this approximation into a rigorous quantization scheme.
Quasiparticle and optical properties of polythiophene-derived polymers
NASA Astrophysics Data System (ADS)
Samsonidze, Georgy; Ribeiro, Filipe J.; Cohen, Marvin L.; Louie, Steven G.
2014-07-01
Electron donor conjugated polymers blended with electron acceptor fullerene derivatives is one of the promising technologies for organic photovoltaics. However, with the energy conversion efficiency of only 9% in a single bulk heterojunction device structure, these solar cells are not yet competitive with conventional inorganic semiconductor technology. Some of the limitations are large optical band gaps and small electron affinities of polymers preventing the absorption of infrared radiation and leading to energy losses during charge separation at the donor-acceptor interface, respectively. In this work, we compute from first principles the quasiparticle and optical spectra of several different thiophene-, ethyne-, and vinylene-based copolymers using the GW method and the GW plus Bethe-Salpeter equation approach. One of the polymers is identified which has a preferential alignment of the energy levels at the interface with fullerene molecule compared to the reference case of polythiophene.
Posazhennikova, Anna; Trujillo-Martinez, Mauricio; Kroha, Johann
2016-06-01
A Bose gas in a double-well potential, exhibiting a true Bose-Einstein condensate (BEC) amplitude and initially performing Josephson oscillations, is a prototype of an isolated, nonequilibrium many-body system. We investigate the quasiparticle (QP) creation and thermalization dynamics of this system by solving the time-dependent Keldysh-Bogoliubov equations. We find avalanchelike QP creation due to a parametric resonance between BEC and QP oscillations, followed by slow, exponential relaxation to a thermal state at an elevated temperature, controlled by the initial excitation energy of the oscillating BEC above its ground state. The crossover between the two regimes occurs because of an effective decoupling of the QP and BEC oscillations. This dynamics is analogous to elementary particle creation in models of the early universe. The thermalization in our setup occurs because the BEC acts as a grand canonical reservoir for the quasiparticle system. PMID:27314725
Posazhennikova, Anna; Trujillo-Martinez, Mauricio; Kroha, Johann
2016-06-01
A Bose gas in a double-well potential, exhibiting a true Bose-Einstein condensate (BEC) amplitude and initially performing Josephson oscillations, is a prototype of an isolated, nonequilibrium many-body system. We investigate the quasiparticle (QP) creation and thermalization dynamics of this system by solving the time-dependent Keldysh-Bogoliubov equations. We find avalanchelike QP creation due to a parametric resonance between BEC and QP oscillations, followed by slow, exponential relaxation to a thermal state at an elevated temperature, controlled by the initial excitation energy of the oscillating BEC above its ground state. The crossover between the two regimes occurs because of an effective decoupling of the QP and BEC oscillations. This dynamics is analogous to elementary particle creation in models of the early universe. The thermalization in our setup occurs because the BEC acts as a grand canonical reservoir for the quasiparticle system.
Inflationary Quasiparticle Creation and Thermalization Dynamics in Coupled Bose-Einstein Condensates
NASA Astrophysics Data System (ADS)
Posazhennikova, Anna; Trujillo-Martinez, Mauricio; Kroha, Johann
2016-06-01
A Bose gas in a double-well potential, exhibiting a true Bose-Einstein condensate (BEC) amplitude and initially performing Josephson oscillations, is a prototype of an isolated, nonequilibrium many-body system. We investigate the quasiparticle (QP) creation and thermalization dynamics of this system by solving the time-dependent Keldysh-Bogoliubov equations. We find avalanchelike QP creation due to a parametric resonance between BEC and QP oscillations, followed by slow, exponential relaxation to a thermal state at an elevated temperature, controlled by the initial excitation energy of the oscillating BEC above its ground state. The crossover between the two regimes occurs because of an effective decoupling of the QP and BEC oscillations. This dynamics is analogous to elementary particle creation in models of the early universe. The thermalization in our setup occurs because the BEC acts as a grand canonical reservoir for the quasiparticle system.
Ultrafast momentum-dependent quasiparticle dynamics in high-Tc superconductors
NASA Astrophysics Data System (ADS)
Bovensiepen, Uwe
2013-03-01
Femtosecond time- and angle-resolved photoelectron spectroscopy trARPES facilitates insight into electronic relaxation and electronic structure of non-equilibrium states of matter. Hot electrons and holes relax in metals on ultrafast time scales due to the screened Coulomb interaction. In superconductors the relaxation rates of quasiparticles at energies close to the superconducting gap edge are reduced because of the loss of quasiparticle states near EF. Since in the superconducting state the relaxation of optically excited carriers proceeds partly by Cooper pair reformation, the study of the quasiparticle dynamics bears the potential to analyze the interaction responsible for Cooper pair formation. Results of trARPES will be discussed for optimally doped Bi2Sr2CaCu2O8+δ in the superconducting state and on EuFe2As2 in the antiferromagnetic state. In the cuprate system we find a predominant excitation of quasiparticles at momenta near the antinode. We show furthermore, that at excitation densities of several 10 μJ/cm2 quasiparticle relaxation is dominated by Cooper pair reformation, which again proceeds near the antinode. In the Fe-pnictide material we monitor a difference in the relaxation rate for electrons and holes near the Fermi momentum, which disappears above the Neel temperature. We conclude that this anisotropic relaxation of electrons and holes is a consequence of the optical modification of the antiferromagnetic order. Analysis of energy transfer from electrons to phonons allows to determine the momentum averaged electron-phonon coupling constant λ. We find values below 0.25 for Bi2Sr2CaCu2O8+δ and below 0.15 for EuFe2As2. We acknowledge funding through the Deutsche Forschungsgemeinschaft through BO 1823/2, SPP 1458 and the Alexander von Humboldt foundation.
Hung, N. Quang; Dang, N. Dinh
2010-10-15
The thermodynamic properties of hot nuclei are described within the canonical and microcanonical ensemble approaches. These approaches are derived based on the solutions of the BCS and self-consistent quasiparticle random-phase approximation at zero temperature embedded into the canonical and microcanonical ensembles. The results obtained agree well with the recent data extracted from experimental level densities by the Oslo group for {sup 94}Mo, {sup 98}Mo, {sup 162}Dy, and {sup 172}Yb nuclei.
Dynamics of photoexcited quasiparticles in heavy electron compounds.
Demsar, Jure; Sarrao, John L; Taylor, Antoinette J
2006-04-26
Femtosecond real-time spectroscopy is an emerging new tool for studying low energy electronic structure in correlated electron systems. Motivated by recent advances in understanding the nature of relaxation phenomena in various correlated electron systems (superconductors, density wave systems) the technique has been applied to heavy electron compounds in comparison with their non-magnetic counterparts. While the dynamics in their non-magnetic analogues are similar to the dynamics observed in noble metals (only weak temperature dependences are observed) and can be treated with a simple two-temperature model, the photoexcited carrier dynamics in heavy electron systems show dramatic changes as a function of temperature and excitation level. In particular, below some characteristic temperature the relaxation rate starts to decrease, dropping by more than two orders of magnitude upon cooling down to liquid He temperatures. This behaviour has been consistently observed in various heavy fermion metals as well as Kondo insulators, and is believed to be quite general. In order to account for the experimental observations, two theoretical models have been proposed. The first treats the heavy electron systems as simple metals with very flat electron dispersion near the Fermi level. An electron-phonon thermalization scenario can account for the observed slowing down of the relaxation provided that there exists a mechanism for suppression of electron-phonon scattering when both the initial and final electronic states lie in the region of flat dispersion. An alternative scenario argues that the relaxation dynamics in heavy electron systems are governed by the Rothwarf-Taylor bottleneck, where the dynamics are governed by the presence of a narrow gap in the density of states near the Fermi level. The so-called hybridization gap results from hybridization between localized moments and the conduction electron background. Remarkable agreement with the model suggests that carrier
Properties of quark matter in a new quasiparticle model with QCD running coupling
NASA Astrophysics Data System (ADS)
Lu, ZhenYan; Peng, GuangXiong; Xu, JianFeng; Zhang, ShiPeng
2016-06-01
The running of the QCD coupling in the effective mass causes thermodynamic inconsistency problem in the conventional quasiparticle model. We provide a novel treatment which removes the inconsistency by an effective bag constant. The chemical potential dependence of the renormalization subtraction point is constrained by the Cauchy condition in the chemical potential space. The stability and microscopic properties of strange quark matter are then studied within the completely self-consistent quasiparticle model, and the obtained equation of state of quark matter is applied to the investigation of strange stars. It is found that our improved model can describe well compact stars with mass about two times the solar mass, which indicates that such massive compact stars could be strange stars.
Ab Initio Study of Quasiparticle and Excitonic Properties of MoS2
NASA Astrophysics Data System (ADS)
Qiu, Diana; Jornada, Felipe; Louie, Steven
2013-03-01
MoS2 is a layered, transition-metal dichalcogenide that can be cleaved into single-layer sheets, in a manner similar to graphene. Monolayer MoS2 has a direct band gap, strong spin-orbit coupling and strongly enhanced photoluminescence, compared with the bulk. MoS2's interesting electronic and optical properties mean that it could have many applications in single-layer electronic devices, but on the theoretical level, when many-electron interaction effects are included, there is still some uncertainty about the quasiparticle and excitonic properties of MoS2. We use first-principles calculations to study the quasiparticle band structure and optical absorption spectrum of MoS2 at the GW +BSE level. We include spin-orbit coupling as a perturbation either before or after the GW calculation of the band structure, and we demonstrate that our calculations are fully converged with respect to the dielectric cutoff and summation over empty bands. This work was supported by NSF grant No. DMR10-1006184 and U.S. DOE under Contract No. DE-AC02-05CH11231. Computational resources have been provided by NERSC.
Quasiparticle dynamics and spin-orbital texture of the SrTiO3 two-dimensional electron gas.
King, P D C; McKeown Walker, S; Tamai, A; de la Torre, A; Eknapakul, T; Buaphet, P; Mo, S-K; Meevasana, W; Bahramy, M S; Baumberger, F
2014-02-27
Two-dimensional electron gases (2DEGs) in SrTiO3 have become model systems for engineering emergent behaviour in complex transition metal oxides. Understanding the collective interactions that enable this, however, has thus far proved elusive. Here we demonstrate that angle-resolved photoemission can directly image the quasiparticle dynamics of the d-electron subband ladder of this complex-oxide 2DEG. Combined with realistic tight-binding supercell calculations, we uncover how quantum confinement and inversion symmetry breaking collectively tune the delicate interplay of charge, spin, orbital and lattice degrees of freedom in this system. We reveal how they lead to pronounced orbital ordering, mediate an orbitally enhanced Rashba splitting with complex subband-dependent spin-orbital textures and markedly change the character of electron-phonon coupling, co-operatively shaping the low-energy electronic structure of the 2DEG. Our results allow for a unified understanding of spectroscopic and transport measurements across different classes of SrTiO3-based 2DEGs, and yield new microscopic insights on their functional properties.
Appalakondaiah, S; Vaitheeswaran, G; Lebègue, S
2013-05-14
We report a detailed theoretical study of the structural and vibrational properties of solid nitromethane using first principles density functional calculations. The ground state properties were calculated using a plane wave pseudopotential code with either the local density approximation, the generalized gradient approximation, or with a correction to include van der Waals interactions. Our calculated equilibrium lattice parameters and volume using a dispersion correction are found to be in reasonable agreement with the experimental results. Also, our calculations reproduce the experimental trends in the structural properties at high pressure. We found a discontinuity in the bond length, bond angles, and also a weakening of hydrogen bond strength in the pressure range from 10 to 12 GPa, picturing the structural transition from phase I to phase II. Moreover, we predict the elastic constants of solid nitromethane and find that the corresponding bulk modulus is in good agreement with experiments. The calculated elastic constants show an order of C11> C22 > C33, indicating that the material is more compressible along the c-axis. We also calculated the zone center vibrational frequencies and discuss the internal and external modes of this material under pressure. From this, we found the softening of lattice modes around 8-11 GPa. We have also attempted the quasiparticle band structure of solid nitromethane with the G0W0 approximation and found that nitromethane is an indirect band gap insulator with a value of the band gap of about 7.8 eV with G0W0 approximation. Finally, the optical properties of this material, namely the absorptive and dispersive part of the dielectric function, and the refractive index and absorption spectra are calculated and the contribution of different transition peaks of the absorption spectra are analyzed. The static dielectric constant and refractive indices along the three inequivalent crystallographic directions indicate that this material
NASA Astrophysics Data System (ADS)
Vishik, I. M.; Mahmood, F.; Alpichshev, Z.; Higgins, J. S.; Greene, R. L.; Gedik, N.
We studied quasiparticle dynamics in thin films of the electron-doped cuprate La2-xCexCuO4 (LCCO) via optical pump-probe spectroscopy. In underdoped LCCO, the quasiparticle recombination dynamics imply a nodeless superconducting gap, which can be realized with dx2-y2 symmetry if a nodal hole-pocket is absent. Meanwhile, optimally doped LCCO shows recombination dynamics consistent with line nodes. Above Tc, fluence-dependent dynamics indicate a fully-formed gap in the density of states, which is associated with antiferromagnetic correlations, and limits can be placed on the correlation length and time.
Lin, Kung-Hsuan; Wang, Kuan-Jen; Chang, Chung-Chieh; Wen, Yu-Chieh; Lv, Bing; Chu, Ching-Wu; Wu, Maw-Kuen
2016-01-01
We have utilized ultrafast optical spectroscopy to study carrier dynamics in slightly underdoped (BaK)Fe2As2 crystals without magnetic transition. The photoelastic signals due to coherent acoustic phonons have been quantitatively investigated. According to our temperature-dependent results, we found that the relaxation component of superconducting quasiparticles persisted from the superconducting state up to at least 70 K in the normal state. Our findings suggest that the pseudogaplike feature in the normal state is possibly the precursor of superconductivity. We also highlight that the pseudogap feature of K-doped BaFe2As2 is different from that of other iron-based superconductors, including Co-doped or P-doped BaFe2As2. PMID:27180873
Quasiparticle Dynamics in a Bose Insulator Probed by Interband Bragg Spectroscopy
NASA Astrophysics Data System (ADS)
Fabbri, N.; Huber, S. D.; Clément, D.; Fallani, L.; Fort, C.; Inguscio, M.; Altman, E.
2012-08-01
We investigate experimentally and theoretically the dynamical properties of a Mott insulator in decoupled one-dimensional chains. Using a theoretical analysis of the Bragg excitation scheme, we show that the spectrum of interband transitions holds information on the single-particle Green’s function of the insulator. In particular, the existence of particle-hole coherence due to quantum fluctuations in the Mott state is clearly seen in the Bragg spectra and quantified. Finally, we propose a scheme to directly measure the full, momentum-resolved spectral function as obtained in the angle-resolved photoemission spectroscopy of solids.
NASA Astrophysics Data System (ADS)
Mayers, Matthew Z.; Hybertsen, Mark S.; Reichman, David R.
2016-08-01
A cumulant-based G W approximation for the retarded one-particle Green's function is proposed, motivated by an exact relation between the improper Dyson self-energy and the cumulant generating function. Qualitative aspects of this method are explored within a simple one-electron independent phonon model, where it is seen that the method preserves the energy moment of the spectral weight while also reproducing the exact Green's function in the weak-coupling limit. For the three-dimensional electron gas, this method predicts multiple satellites at the bottom of the band, albeit with inaccurate peak spacing. However, its quasiparticle properties and correlation energies are more accurate than both previous cumulant methods and standard G0W0 . Our results point to features that may be exploited within the framework of cumulant-based methods and suggest promising directions for future exploration and improvements of cumulant-based G W approaches.
Quasiparticle band structures and thermoelectric transport properties of p-type SnSe
Shi, Guangsha; Kioupakis, Emmanouil
2015-02-14
We used density functional and many-body perturbation theory to calculate the quasiparticle band structures and electronic transport parameters of p-type SnSe both for the low-temperature Pnma and high-temperature Cmcm phases. The Pnma phase has an indirect band gap of 0.829 eV, while the Cmcm has a direct band gap of 0.464 eV. Both phases exhibit multiple local band extrema within an energy range comparable to the thermal energy of carriers from the global extrema. We calculated the electronic transport coefficients as a function of doping concentration and temperature for single-crystal and polycrystalline materials to understand the previous experimental measurements. The electronic transport coefficients are highly anisotropic and are strongly affected by bipolar transport effects at high temperature. Our results indicate that SnSe exhibits optimal thermoelectric performance at high temperature when doped in the 10{sup 19}–10{sup 20 }cm{sup −3} range.
An Isotope Dependent Study of the Quasiparticle Dynamics in High Temperature Superconductors
NASA Astrophysics Data System (ADS)
Lanzara, Alessandra
2005-03-01
The effect of oxygen isotope substitution on the electronic properties of double layer Bi2212 high temperature superconductor is studied by means of angle resolved photoemission spectroscopy (ARPES). This new approach allows us to unambiguously and directly extract information on the role and the nature of the electron-lattice interaction in these highly correlated materials. Data as a function of temperature, momentum and doping are presented. The isotope-induced changes of the electron spectral function together with their energy, momentum, and temperature dependences, as well as the local nature of the electron-lattice interaction are discussed. A dynamic spin-Peierls picture [1,2], where the singlet pairing of the electrons and the electron-lattice coupling mutually enhance each other is presented. This work was done in collaboration with G. --H. Gweon, T. Sasagawa, H. Takagi and D. H. Lee. This work was supported by DOE, Contract No. DE-AC03-76SF00098, NSF Grant No. DMR-0349361 and Sloan Foundation. [1] G. H. Gweon et al. Nature 430, 187 (2004) [2] A. Seidel et al. cond-mat/0408665 (2004)
Recombination and propagation of quasiparticles in cuprate superconductors
Gedik, Nuh
2004-05-20
Rapid developments in time-resolved optical spectroscopy have led to renewed interest in the nonequilibrium state of superconductors and other highly correlated electron materials. In these experiments, the nonequilibrium state is prepared by the absorption of short (less than 100 fs) laser pulses, typically in the near-infrared, that perturb the density and energy distribution of quasiparticles. The evolution of the nonequilibrium state is probed by time resolving the changes in the optical response functions of the medium that take place after photoexcitation. Ultimately, the goal of such experiments is to understand not only the nonequilibrium state, but to shed light on the still poorly understood equilibrium properties of these materials. We report nonequilibrium experiments that have revealed aspects of the cup rates that have been inaccessible by other techniques. Namely, the diffusion and recombination coefficients of quasiparticles have been measured in both YBa{sub 2}Cu{sub 3}O{sub 6.5} and Bi{sub 2}Sr{sub 2}CaCu{sub 2}O{sub 8+x} using time-resolved optical spectroscopy. Dependence of these measurements on doping, temperature and laser intensity is also obtained. To study the recombination of quasiparticles, we measure the change in reflectivity {Delta}R which is directly proportional to the nonequilibrium quasiparticle density created by the laser. From the intensity dependence, we estimate {beta}, the inelastic scattering coefficient and {gamma}{sub th} thermal equilibrium quasiparticle decay rate. We also present the dependence of recombination measurements on doping in Bi{sub 2}Sr{sub 2}CaCu{sub 2}O{sub 8+x}. Going from underdoped to overdoped regime, the sign of {Delta}R changes from positive to negative right at the optimal doping. This is accompanied by a change in dynamics. The decay of {Delta}R stops being intensity dependent exactly at the optimal doping. We provide possible interpretations of these two observations. To study the propagation of
NASA Astrophysics Data System (ADS)
Wu, Meng; Qiu, Diana; Louie, Steven G.
2015-03-01
Unlike most semiconducting transition metal dichalcogenides, SnS2, another layered metal dichalcogenide, is calculated within density functional theory to be an indirect bandgap semiconductor in both its bulk and monolayer forms. Experimental characterization of mono- and bi-layer SnS2 has been performed, but the details of its quasiparticle and excitonic properties remain unclear. Thus, we employ ab initio GW and GW +BSE calculations to study the quasiparticle band structure and optical absorption spectrum, respectively, of mono- and bi-layer SnS2 with spin-orbit coupling included throughout the calculations. We further investigate the character of excitonic states contributing to the optical spectrum. This work was supported by NSF Grant No. DMR10-1006184 and the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. Computational resources have been provided by DOE at Lawrence Berkeley National Laboratory's NERSC facility.
NASA Astrophysics Data System (ADS)
Pan, D.; Pepe, G. P.; Pagliarulo, V.; Lisio, C. De; Parlato, L.; Khafizov, M.; Komissarov, I.; Sobolewski, Roman
2008-11-01
Time-resolved optical pump-probe and photoimpedance studies of proximized ferromagnet/superconductor nanobilayers are presented. The weak ferromagnetic nature of an ultrathin Ni0.48Cu0.52 film makes it possible to observe the dynamics of the nonequilibrium superconductivity in NiCu/Nb hybrids through time-resolved measurements of a near-surface optical reflectivity change, which is generated by femtosecond optical pump pulses and discussed within a nonequilibrium two-temperature electron-heating model. We observed that the NiCu overlay significantly reduced the slow bolometric contribution present in the photoresponse of a pure Nb film, resulting in a strong enhancement of the nonequilibrium kinetic-inductive component of the transient photoimpedance, measured as an ˜700-ps -wide voltage waveform generated across an optically excited current-biased NiCu/Nb bilayer microbridge. The sensitive picosecond photoresponse makes our NiCu/Nb heterostructures suitable for “engineered” ultrafast superconducting photodetectors since the photoimpedance signals observed in plain Nb bridges were at least 10ns long and were due to the light-induced simple-heating effect.
Low-Energy Electronic Properties of Clean CaRuO3: Elusive Landau Quasiparticles
NASA Astrophysics Data System (ADS)
Schneider, M.; Geiger, D.; Esser, S.; Pracht, U. S.; Stingl, C.; Tokiwa, Y.; Moshnyaga, V.; Sheikin, I.; Mravlje, J.; Scheffler, M.; Gegenwart, P.
2014-05-01
We have prepared high-quality epitaxial thin films of CaRuO3 with residual resistivity ratios up to 55. Shubnikov-de Haas oscillations in the magnetoresistance and a T2 temperature dependence in the electrical resistivity only below 1.5 K, the coefficient of which is substantially suppressed in large magnetic fields, establish CaRuO3 as a Fermi liquid (FL) with an anomalously low coherence scale. At T >1.5 K non-Fermi-liquid (NFL) behavior is found in the electrical resistivity. The high sample quality allows access to the intrinsic electronic properties via THz spectroscopy. For frequencies below 0.6 THz, the conductivity is Drude-like and can be modeled by FL concepts; for higher frequencies, non-Drude behavior is found, which is inconsistent with FL predictions. This establishes CaRuO3 as a prime example of optical NFL behavior in the THz range.
Theoretical Model to Explain Excess of Quasiparticles in Superconductors.
Bespalov, Anton; Houzet, Manuel; Meyer, Julia S; Nazarov, Yuli V
2016-09-01
Experimentally, the concentration of quasiparticles in gapped superconductors always largely exceeds the equilibrium one at low temperatures. Since these quasiparticles are detrimental for many applications, it is important to understand theoretically the origin of the excess. We demonstrate in detail that the dynamics of quasiparticles localized at spatial fluctuations of the gap edge becomes exponentially slow. This gives rise to the observed excess in the presence of a vanishingly weak nonequilibrium agent. PMID:27661716
NASA Astrophysics Data System (ADS)
Sarriguren, P.
2015-04-01
β -decay properties of even- and odd-A neutron-rich Ge, Se, Kr, Sr, Ru, and Pd isotopes involved in the astrophysical rapid neutron capture process are studied within a deformed proton-neutron quasiparticle random-phase approximation. The underlying mean field is described self-consistently from deformed Skyrme-Hartree-Fock calculations with pairing correlations. Residual interactions in the particle-hole and particle-particle channels are also included in the formalism. The isotopic evolution of the various nuclear equilibrium shapes and the corresponding charge radii are investigated in all the isotopic chains. The energy distributions of the Gamow-Teller strength as well as the β -decay half-lives are discussed and compared with the available experimental information. It is shown that nuclear deformation plays a significant role in the description of the decay properties in this mass region. Reliable predictions of the strength distributions are essential to evaluate decay rates in astrophysical scenarios.
NASA Astrophysics Data System (ADS)
Lechaftois, F.; Deloncle, I.; Péru, S.
2015-09-01
For the first time, using a unique finite-range interaction (D1M Gogny force), a fully coherent and time-feasible calculation of the Bohr Hamiltonian vibrational mass is envisioned in a Hartree-Fock-Bogoliubov + quasiparticle random-phase approximation (QRPA) framework. In order to reach a reasonable computation time, we evaluate the feasibility of this method by considering two restrictions for the QRPA: the Tamm-Dancoff approximation and the insertion of a valence space. We validate our approach in the even-even tin isotopes by comparing the convergence scheme of the mass parameter with those of built-in QRPA outputs: excited-state energy and reduced transition probability. The seeming convergence of these intrinsic quantities is shown to be misleading and the difference with the theoretical expected value is quantified. This work is a primary step towards the systematic calculation of mass parameters.
Quasiparticle calculations for solids and molecules
NASA Astrophysics Data System (ADS)
Kioupakis, Emmanouil Stylianos
Advances in modern materials research have a direct impact in technological innovation. Devices such as transistors, light emitting diodes, photovoltaic cells and thermoelectric modules are only possible due to the nature of the underlying materials. One challenge for theorists is the understanding and prediction of the properties of these materials. With the advent of density functional theory, highly accurate ab initio electronic structure calculations for the electronic ground state became a routine and valuable research tool[1, 2, 3, 4]. Fundamental properties such as the atomic structure, chemical bonding, total energy and vibrational frequencies can be determined, and issues like the surface reconstruction, interface geometry, atomic diffusion and the energetics of reactions can be addressed. However, not all relevant material properties are determined by the ground state. For those that involve excited states, such as the band structure and electronic band gap, the optical absorption spectrum and optical gap, the electron transport properties, the effective mass tensor and the alignment of the bands at the interface of two materials, we need an understanding of the excited quasiparticles of the system. While density functional theory gives accurate values for the ground state properties, the Kohn-Sham eigenvalues do not have a direct physical meaning and cannot be identified with quasiparticle energies. For these, we need to use methods that correctly provide excited state properties. One method that can provide accurate quasiparticle energies and wave functions is the GW method, where G is the one-particle Green's function and W the screened Coulomb interaction. Today, GW quasiparticle calculations can routinely be performed for a wide array of solids, molecules and nanosystems with a quasiparticle energy accuracy of ˜0.1 eV. Moreover, one can employ the Bethe-Salpeter equation formalism to take into account the electron-hole interaction and determine the
Quasiparticle excitations of adsorbates on doped graphene
NASA Astrophysics Data System (ADS)
Lischner, Johannes; Wickenburg, Sebastian; Wong, Dillon; Karrasch, Christoph; Wang, Yang; Lu, Jiong; Omrani, Arash A.; Brar, Victor; Tsai, Hsin-Zon; Wu, Qiong; Corsetti, Fabiano; Mostofi, Arash; Kawakami, Roland K.; Moore, Joel; Zettl, Alex; Louie, Steven G.; Crommie, Mike
Adsorbed atoms and molecules can modify the electronic structure of graphene, but in turn it is also possible to control the properties of adsorbates via the graphene substrate. In my talk, I will discuss the electronic structure of F4-TCNQ molecules on doped graphene and present a first-principles based theory of quasiparticle excitations that captures the interplay of doping-dependent image charge interactions between substrate and adsorbate and electron-electron interaction effects on the molecule. The resulting doping-dependent quasiparticle energies will be compared to experimental scanning tunnelling spectra. Finally, I will also discuss the effects of charged adsorbates on the electronic structure of doped graphene.
Normal-metal quasiparticle traps for superconducting qubits
NASA Astrophysics Data System (ADS)
Riwar, R.-P.; Hosseinkhani, A.; Burkhart, L. D.; Gao, Y. Y.; Schoelkopf, R. J.; Glazman, L. I.; Catelani, G.
2016-09-01
The presence of quasiparticles in superconducting qubits emerges as an intrinsic constraint on their coherence. While it is difficult to prevent the generation of quasiparticles, keeping them away from active elements of the qubit provides a viable way of improving the device performance. Here we develop theoretically and validate experimentally a model for the effect of a single small trap on the dynamics of the excess quasiparticles injected in a transmon-type qubit. The model allows one to evaluate the time it takes to evacuate the injected quasiparticles from the transmon as a function of trap parameters. With the increase of the trap size, this time decreases monotonically, saturating at the level determined by the quasiparticles diffusion constant and the qubit geometry. We determine the characteristic trap size needed for the relaxation time to approach that saturation value.
Coherent Suppression of Quasiparticle Dissipation in Superconducting Artificial Atom
NASA Astrophysics Data System (ADS)
Pop, Ioan M.
2015-03-01
We demonstrate immunity to quasiparticle dissipation in a Josephson junction. At the foundation of this protection rests a prediction by Brian Josephson from fifty years ago: the particle-hole interference of superconducting quasiparticles when tunneling across a Josephson junction. The junction under study is the central element of a fluxonium artificial atom, which we place in an extremely low loss environment and measure using radio-frequency dispersive techniques. Furthermore, by using a quantum limited amplifier (a Josephson Parametric Converter) we can observe quantum jumps between the 0 and 1 states of the qubit in thermal equilibrium with the environment. The distribution of the times in-between the quantum jumps reveals quantitative information about the population and dynamics of quasiparticles. The data is entirely consistent with the hypothesis that our system is sensitive to single quasiparticle excitations, which opens new perspectives for quasiparticle monitoring in low temperature devices. Work supported by: IARPA, ARO, and ONR.
Spectral Function and Quasiparticle Damping of Interacting Bosons in Two Dimensions
Sinner, Andreas; Kopietz, Peter; Hasselmann, Nils
2009-03-27
We employ the functional renormalization group to study dynamical properties of the two-dimensional Bose gas. Our approach is free of infrared divergences, which plague the usual diagrammatic approaches, and is consistent with the exact Nepomnyashchy identity, which states that the anomalous self-energy vanishes at zero frequency and momentum. We recover the correct infrared behavior of the propagators and present explicit results for the spectral line shape, from which we extract the quasiparticle dispersion and dampi0008.
Non-Poissonian quantum jumps of a fluxonium qubit due to quasiparticle excitations.
Vool, U; Pop, I M; Sliwa, K; Abdo, B; Wang, C; Brecht, T; Gao, Y Y; Shankar, S; Hatridge, M; Catelani, G; Mirrahimi, M; Frunzio, L; Schoelkopf, R J; Glazman, L I; Devoret, M H
2014-12-12
As the energy relaxation time of superconducting qubits steadily improves, nonequilibrium quasiparticle excitations above the superconducting gap emerge as an increasingly relevant limit for qubit coherence. We measure fluctuations in the number of quasiparticle excitations by continuously monitoring the spontaneous quantum jumps between the states of a fluxonium qubit, in conditions where relaxation is dominated by quasiparticle loss. Resolution on the scale of a single quasiparticle is obtained by performing quantum nondemolition projective measurements within a time interval much shorter than T₁, using a quantum-limited amplifier (Josephson parametric converter). The quantum jump statistics switches between the expected Poisson distribution and a non-Poissonian one, indicating large relative fluctuations in the quasiparticle population, on time scales varying from seconds to hours. This dynamics can be modified controllably by injecting quasiparticles or by seeding quasiparticle-trapping vortices by cooling down in a magnetic field. PMID:25541795
Dynamic oligomeric properties.
Seidler, Norbert W
2013-01-01
This chapter provides a foundation for further research into the relationship between dynamic oligomeric properties and functional diversity. The structural basis that underlies the conformational sub-states of the GAPDH oligomer is discussed. The issue of protein stability is given a thorough analysis, since it is well-established that the primary strategy for protein oligomerization is to stabilize conformation. Several factors that affect oligomerization are described, including chemical modification by synthetic reagents. The effects of native substrates and coenzymes are also discussed. The curious feature of chloride ions having a de-stabilizing effect on native GAPDH structure is described. Additionally, the role of adenine dinucleotides in tetramer-dimer equilibrium dynamics is suggested to be a major part of the physiological regulation of GAPDH structure and function. This chapter also contends that a vast amount of useful information can come from comparative analyses of diverse species, particularly regarding protein stability and subunit-subunit interaction. Lastly, the concept of domain exchange is introduced as a means of understanding the stabilization of dynamic oligomers, suggesting that inter-subunit contacts may also be a way of masking docking sites to other proteins.
Quasiparticle interactions in frustrated Heisenberg chains
NASA Astrophysics Data System (ADS)
Vanderstraeten, Laurens; Haegeman, Jutho; Verstraete, Frank; Poilblanc, Didier
2016-06-01
Interactions between elementary excitations in quasi-one-dimensional antiferromagnets are of experimental relevance and their quantitative theoretical treatment has been a theoretical challenge for many years. Using matrix product states, one can explicitly determine the wave functions of the one- and two-particle excitations, and, consequently, the contributions to dynamical correlations. We apply this framework to the (nonintegrable) frustrated dimerized spin-1/2 chain, a model for generic spin-Peierls systems, where low-energy quasiparticle excitations are bound states of topological solitons. The spin structure factor involving two quasiparticle scattering states is obtained in the thermodynamic limit with full momentum and frequency resolution. This allows very subtle features in the two-particle spectral function to be revealed which, we argue, could be seen, e.g., in inelastic neutron scattering of spin-Peierls compounds under a change of the external pressure.
Quasiparticle energy studies of bulk semiconductors, surfaces and nanotubes
Blase, X.F.
1994-12-01
Effects of many-body effects on electronic excitation energies (quasiparticle band structure) of these materials are explored. GW approximation, including local field effects, for self-energy operator is used to calculate quasi-particle energies. The newly discovered carbon nanotubes are studied; structural stability and band structures are calculated. BN nanotubes are also studied, and their stability is predicted. Unexpected electronic features are predicted for both systems. Filling of carbon nanotubes with metal atoms and the doping of BN nanotubes by carbon and other impurites is also studied. The occupied surface states at H/Si(111)-(1{times}1) surface are studied; it is shown that the electronic structure requires a full quasiparticle calculation even for this simple chemisorption system. The core level shift of the Si 2p levels for atoms near the H/Si(111)-(1{times}1) surface is calculated; a simple first order perturbation theory using pseudopotential and the local density approximation gives good results for the photoemission spectra of the core electrons. The quasiparticle energies of bulk hexagonal BN and those of an isolated BN sheet are studied; this provides an understanding of the quasiparticle band structure of BN nanotubes. A nearly free electron state with a wavefunction in the interlayer or vacuum region composes the bottom of the conduction bands. A mixed-space formalism is presented for calculating the dynamical screening effects and electron self-energy operator in solids; this provides an efficient algorithm to calculate quasiparticle energies for large systems.
Dynamic Properties of Polyurea
NASA Astrophysics Data System (ADS)
Youssef, George H.
The aim of this thesis was to understand the dynamic behavior of polyurea at rates of loading that is outside the reach of plate impact and split-Hopkinson bar experiments. This was motivated by the desire to design polyurea-based armors against hypervelocity impacts such as those arising from shaped charges and explosively formed projectiles with speeds in the range of 9,000 to 30,000 ft/s. By employing the laser-induced stress waves, the tensile strength and fracture energy of polyurea were measured at peak strain rate of 10 7s-1. Tensile strength of 93.1 ±5 MPa and fracture energy values of 6.75 (± 0.5) J/m2 were measured. It was also shown that the Time Temperature Superposition Principle holds for polyurea even at strain rates as high as 105s-1. This strain rate is two orders of magnitude higher than those reported recently by the Caltech group (Zhao, et al.). This important finding suggests that blast simulations of large-scale structures and those of armors involving polyurea can be based on constitutive data gathered under quasi-static conditions. This is quite powerful. With a view towards future reach, preliminary experiments were performed to inquire how polyurca behaves in the presence of other armor materials when subjected to impacts in the nanoseconds timeframe. That is, does it synergistically add its intrinsic impact-mitigating properties to other known defeat mechanisms? To this end, sections in which I to 2 mm thick polyurea layers were sandwiched between glass, acrylic, polyurethane, Al, Steel, and PMMA plates were subjected to laser-generated stress waves. The sections were evaluated based on the amplitude and time profile of the stress wave that exited the sections. Both metal plates resulted in a significant reduction in the transmitted stress wave amplitude. This was due to the large impedance mismatch between the polyurea and the metal which essentially resulted in trapping of the stress wave within the incident substrate. An unexpected
NASA Astrophysics Data System (ADS)
Deslippe, Jack; Samsonidze, Georgy; Strubbe, David A.; Jain, Manish; Cohen, Marvin L.; Louie, Steven G.
2012-06-01
BerkeleyGW is a massively parallel computational package for electron excited-state properties that is based on the many-body perturbation theory employing the ab initio GW and GW plus Bethe-Salpeter equation methodology. It can be used in conjunction with many density-functional theory codes for ground-state properties, including PARATEC, PARSEC, Quantum ESPRESSO, SIESTA, and Octopus. The package can be used to compute the electronic and optical properties of a wide variety of material systems from bulk semiconductors and metals to nanostructured materials and molecules. The package scales to 10 000s of CPUs and can be used to study systems containing up to 100s of atoms. Program summaryProgram title: BerkeleyGW Catalogue identifier: AELG_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AELG_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Open source BSD License. See code for licensing details. No. of lines in distributed program, including test data, etc.: 576 540 No. of bytes in distributed program, including test data, etc.: 110 608 809 Distribution format: tar.gz Programming language: Fortran 90, C, C++, Python, Perl, BASH Computer: Linux/UNIX workstations or clusters Operating system: Tested on a variety of Linux distributions in parallel and serial as well as AIX and Mac OSX RAM: (50-2000) MB per CPU (Highly dependent on system size) Classification: 7.2, 7.3, 16.2, 18 External routines: BLAS, LAPACK, FFTW, ScaLAPACK (optional), MPI (optional). All available under open-source licenses. Nature of problem: The excited state properties of materials involve the addition or subtraction of electrons as well as the optical excitations of electron-hole pairs. The excited particles interact strongly with other electrons in a material system. This interaction affects the electronic energies, wavefunctions and lifetimes. It is well known that ground-state theories, such as standard methods
Structure of quasiparticles and their fusion algebra in fractional quantum Hall states
NASA Astrophysics Data System (ADS)
Barkeshli, Maissam; Wen, Xiao-Gang
2009-05-01
It was recently discovered that fractional quantum Hall (FQH) states can be characterized quantitatively by the pattern of zeros that describe how the ground-state wave function goes to zero when electrons are brought close together. Quasiparticles in the FQH states can be described in a similar quantitative way by the pattern of zeros that result when electrons are brought close to the quasiparticles. In this paper, we combine the pattern of zeros approach and the conformal field theory (CFT) approach to calculate the topological properties of quasiparticles. We discuss how the quasiparticles in FQH states naturally form representations of a magnetic translation algebra, with members of a representation differing from each other by Abelian quasiparticles. We find that this structure dramatically simplifies topological properties of the quasiparticles, such as their fusion rules, charges, and scaling dimensions, and has consequences for the ground state degeneracy of FQH states on higher genus surfaces. We find constraints on the pattern of zeros of quasiparticles that can fuse together, which allow us to derive the fusion rules of quasiparticles from their pattern of zeros, at least in the case of the (generalized and composite) parafermion states. We also calculate from CFT the number of quasiparticle types in the generalized and composite parafermion states, which confirm the result obtained previously through a completely different approach.
Dynamic properties of ceramic materials
Grady, D.E.; Wise, J.L.
1993-09-01
Controlled impact methods have been employed to obtain dynamic response properties of armor materials. Experimental data have been obtained for high-strength ceramics. Continued analysis of time-resolved velocity interferometer measurements has produced systematic material-property data for Hugoniot and release response, initial and post-yield strength, pressure-induced phase transformation, and dynamic fracture strength. A new technique has been developed to measure hydrodynamic properties of ceramic through shock-wave experiments on metal-ceramic composites and data obtained for silicon carbide. Additional data on several titanium diboride ceramics and high-quality aluminum oxide ceramic have been acquired, and issues regarding the influence of microstructure on dynamic properties have emerged. Comparison of dynamic (Hugoniot elastic limit) strength and indentation hardness data has been performed and important correlations revealed. Innovative impact experiments on confined and unconfined alumina rods using axial and transverse VISAR diagnostics have been demonstrated which permit acquisition of multiaxial dynamic response data. Dynamic failure properties of a high-density aluminosilicate glass, similar in composition to the intergranular glassy phase of some aluminas, have been investigated with regard to yield, spall, and failure-wave propagation.
Dynamic properties of force fields.
Vitalini, F; Mey, A S J S; Noé, F; Keller, B G
2015-02-28
Molecular-dynamics simulations are increasingly used to study dynamic properties of biological systems. With this development, the ability of force fields to successfully predict relaxation timescales and the associated conformational exchange processes moves into focus. We assess to what extent the dynamic properties of model peptides (Ac-A-NHMe, Ac-V-NHMe, AVAVA, A10) differ when simulated with different force fields (AMBER ff99SB-ILDN, AMBER ff03, OPLS-AA/L, CHARMM27, and GROMOS43a1). The dynamic properties are extracted using Markov state models. For single-residue models (Ac-A-NHMe, Ac-V-NHMe), the slow conformational exchange processes are similar in all force fields, but the associated relaxation timescales differ by up to an order of magnitude. For the peptide systems, not only the relaxation timescales, but also the conformational exchange processes differ considerably across force fields. This finding calls the significance of dynamic interpretations of molecular-dynamics simulations into question.
Nodal quasiparticle in pseudogapped colossal magnetoresistive manganites
NASA Astrophysics Data System (ADS)
Mannella, N.; Yang, W. L.; Zhou, X. J.; Tanaka, K.; Zheng, H.; Mitchell, J. F.; Zaanen, J.; Devereaux, T. P.; Nagaosa, N.; Hussain, Z.; Shen, Z. X.
2006-03-01
In this talk, the result of a recent angle-resolved photoemission spectroscopy (ARPES) investigation which allowed elucidating the controversial nature of the ferromagnetic metallic groundstate in the prototypical colossal magnetoresistive manganite bilayer compound La1.2Sr1.8Mn2O7 will be discussed [1]. The distribution of spectral weight in momentum space exhibits a nodal--antinodal dichotomous character. Quasiparticle excitations have been detected for the first time along the nodal direction (i.e. diagonal), and they are found to determine the metallic transport properties of this compound. The weight of the quasiparticle peak diminishes rapidly while crossing over to the antinodal (i.e. parallel to the Mn--O bonds) parallel sections of the Fermi surface, with the spectra strongly resembling those found in heavily underdoped cuprates high temperature superconductors (HTSC) such as Ca2-xNaxCuO2Cl2 [2]. This dichotomy between the electronic excitations along the nodal and antinodal directions in momentum space was so far considered a characteristic unique feature of the copper oxide HTSC. These findings therefore cast doubt on the assumption that the pseudogap state in the cuprate HTSC and the nodal-antinodal dichotomy are hallmarks of the superconductivity state. [1] N. Mannella et al., Nature 438, 474 (2005) [2] K. M Shen et al., Science 307, 901 (2005).
Lightwave-driven quasiparticle collisions on a subcycle timescale.
Langer, F; Hohenleutner, M; Schmid, C P; Poellmann, C; Nagler, P; Korn, T; Schüller, C; Sherwin, M S; Huttner, U; Steiner, J T; Koch, S W; Kira, M; Huber, R
2016-05-12
Ever since Ernest Rutherford scattered α-particles from gold foils, collision experiments have revealed insights into atoms, nuclei and elementary particles. In solids, many-body correlations lead to characteristic resonances--called quasiparticles--such as excitons, dropletons, polarons and Cooper pairs. The structure and dynamics of quasiparticles are important because they define macroscopic phenomena such as Mott insulating states, spontaneous spin- and charge-order, and high-temperature superconductivity. However, the extremely short lifetimes of these entities make practical implementations of a suitable collider challenging. Here we exploit lightwave-driven charge transport, the foundation of attosecond science, to explore ultrafast quasiparticle collisions directly in the time domain: a femtosecond optical pulse creates excitonic electron-hole pairs in the layered dichalcogenide tungsten diselenide while a strong terahertz field accelerates and collides the electrons with the holes. The underlying dynamics of the wave packets, including collision, pair annihilation, quantum interference and dephasing, are detected as light emission in high-order spectral sidebands of the optical excitation. A full quantum theory explains our observations microscopically. This approach enables collision experiments with various complex quasiparticles and suggests a promising new way of generating sub-femtosecond pulses. PMID:27172045
Topological and dynamical properties of a generalized cluster model in one dimension
NASA Astrophysics Data System (ADS)
Ohta, Takumi; Tanaka, Shu; Danshita, Ippei; Totsuka, Keisuke
2016-04-01
We study the ground-state phase diagram and dynamics of the one-dimensional cluster model with several competing interactions. Paying particular attention to the relation between the entanglement spectrum (ES) and the bulk topological (winding) number, we first map out the ground-state phases of the model and determine the universality classes of the transitions from the exact solution. We then investigate the dynamical properties during interaction sweeps through the critical points of topological phase transitions. When the sweep speed is slow, the correlation functions and the entanglement entropy exhibit spatially periodic structures. On top of this, the levels in the ES oscillate temporally during the dynamics. By explicitly calculating the above quantities for excited states, we attribute these behaviors to the Bogoliubov quasiparticles generated near the critical points. We also show that the ES reflects the strength of the Majorana correlation even for the excited states.
Differences between the insulating limit quasiparticles of one-band and three-band cuprate models
NASA Astrophysics Data System (ADS)
Ebrahimnejad, H.; Sawatzky, G. A.; Berciu, M.
2016-03-01
We study the charge dynamics of the quasiparticle that forms when a single hole is doped in a two-dimensional antiferromagnet as described by the one-band t-{{t}\\prime} -{{t}\\prime \\prime} -J model, using a variational approximation that includes spin fluctuations in the vicinity of the hole. We explain why the spin fluctuations and the longer range hopping have complementary contributions to the quasiparticle dynamics, and thus why both are essential to obtain a dispersion in agreement with that measured experimentally. This is very different from the three-band Emery model in the strongly-correlated limit, where the same variational approximation shows that spin fluctuations have a minor effect on the quasiparticle dynamics. This difference proves that these one-band and three-band models describe qualitatively different quasiparticles in the insulating limit, and therefore that they cannot both be suitable to describe the physics of very underdoped cuprates.
Dakovski, Georgi L.; Durakiewicz, Tomasz; Zhu, Jian-Xin; Riseborough, Peter S.; Gu, Genda; Gilbertson, Steve M.; Taylor, Antoinette; Rodriguez, George
2015-10-12
A hallmark in the cuprate family of high-temperature superconductors is the nodal-antinodal dichotomy. In this regard, angle-resolved photoemission spectroscopy (ARPES) has proven especially powerful, providing band structure information directly in energy-momentum space. Time-resolved ARPES (trARPES) holds great promise of adding ultrafast temporal information, in an attempt to identify different interaction channels in the time domain. Previous studies of the cuprates using trARPES were handicapped by the low probing energy which significantly limits the accessible momentum space. Using 20.15eV, 12 fs pulses we show for the first time the evolution of quasiparticles in the antinodal region of Bi2Sr2CaCu2O8+δ and demonstrate thatmore » nonmonotonic relaxation dynamics dominates above a certain fluence threshold. The dynamics is heavily influenced by transient modification of the electron-phonon interaction and phase space restrictions, in severe contrast to the monotonic relaxation in the nodal and off-nodal regions.« less
Dakovski, Georgi L.; Durakiewicz, Tomasz; Zhu, Jian-Xin; Riseborough, Peter S.; Gu, Genda; Gilbertson, Steve M.; Taylor, Antoinette; Rodriguez, George
2015-01-01
A hallmark in the cuprate family of high-temperature superconductors is the nodal-antinodal dichotomy. In this regard, angle-resolved photoemission spectroscopy (ARPES) has proven especially powerful, providing band structure information directly in energy-momentum space. Time-resolved ARPES (trARPES) holds great promise of adding ultrafast temporal information, in an attempt to identify different interaction channels in the time domain. Previous studies of the cuprates using trARPES were handicapped by the low probing energy, which significantly limits the accessible momentum space. Using 20.15 eV, 12 fs pulses, we show for the first time the evolution of quasiparticles in the antinodal region of Bi2Sr2CaCu2O8+δ and demonstrate that non-monotonic relaxation dynamics dominates above a certain fluence threshold. The dynamics is heavily influenced by transient modification of the electron-phonon interaction and phase space restrictions, in stark contrast to the monotonic relaxation in the nodal and off-nodal regions. PMID:26798826
Quasiparticle band structure of vanadium dioxide.
Sakuma, R; Miyake, T; Aryasetiawan, F
2009-02-11
Vanadium dioxide is insulating below 340 K in experiments, whereas the band structure calculated in the local density approximation (LDA) is gapless. We study the self-energy effects using the ab initio GW method. We found that the self-energy depends strongly on the energy, and proper treatment of the dynamical effect is essential for getting precise quasiparticle energies. Off-diagonal matrix elements in the Kohn-Sham basis are also important for disentangling bands. Inclusion of the two effects opens up a direct gap. Our results also suggest that one-shot GW on top of LDA is not enough, and the impact of self-consistency is significant.
Critical relaxation with overdamped quasiparticles in open quantum systems
NASA Astrophysics Data System (ADS)
Lang, Johannes; Piazza, Francesco
2016-09-01
We study the late-time relaxation following a quench in an open quantum many-body system. We consider the open Dicke model, describing the infinite-range interactions between N atoms and a single, lossy electromagnetic mode. We show that the dynamical phase transition at a critical atom-light coupling is characterized by the interplay between reservoir-driven and intrinsic relaxation processes in the absence of number conservation. Above the critical coupling, small fluctuations in the occupation of the dominant quasiparticle mode start to grow in time, while the quasiparticle lifetime remains finite due to losses. Near the critical interaction strength, we observe a crossover between exponential and power-law 1 /τ relaxation, the latter driven by collisions between quasiparticles. For a quench exactly to the critical coupling, the power-law relaxation extends to infinite times, but the finite lifetime of quasiparticles prevents aging from appearing in two-times response and correlation functions. We predict our results to be accessible to quench experiments with ultracold bosons in optical resonators.
Dynamic properties of ceramic materials
Grady, D.E.
1995-02-01
The present study offers new data and analysis on the transient shock strength and equation-of-state properties of ceramics. Various dynamic data on nine high strength ceramics are provided with wave profile measurements, through velocity interferometry techniques, the principal observable. Compressive failure in the shock wave front, with emphasis on brittle versus ductile mechanisms of deformation, is examined in some detail. Extensive spall strength data are provided and related to the theoretical spall strength, and to energy-based theories of the spall process. Failure waves, as a mechanism of deformation in the transient shock process, are examined. Strength and equation-of-state analysis of shock data on silicon carbide, boron carbide, tungsten carbide, silicon dioxide and aluminum nitride is presented with particular emphasis on phase transition properties for the latter two. Wave profile measurements on selected ceramics are investigated for evidence of rate sensitive elastic precursor decay in the shock front failure process.
Quasiparticle breakdown in a quantum spin liquid.
Stone, Matthew B; Zaliznyak, Igor A; Hong, Tao; Broholm, Collin L; Reich, Daniel H
2006-03-01
Much of modern condensed matter physics is understood in terms of elementary excitations, or quasiparticles--fundamental quanta of energy and momentum. Various strongly interacting atomic systems are successfully treated as a collection of quasiparticles with weak or no interactions. However, there are interesting limitations to this description: in some systems the very existence of quasiparticles cannot be taken for granted. Like unstable elementary particles, quasiparticles cannot survive beyond a threshold where certain decay channels become allowed by conservation laws; their spectrum terminates at this threshold. Such quasiparticle breakdown was first predicted for an exotic state of matter--super-fluid 4He at temperatures close to absolute zero, a quantum Bose liquid where zero-point atomic motion precludes crystallization. Here we show, using neutron scattering, that quasiparticle breakdown can also occur in a quantum magnet and, by implication, in other systems with Bose quasiparticles. We have measured spin excitations in a two-dimensional quantum magnet, piperazinium hexachlorodicuprate (PHCC), in which spin-1/2 copper ions form a non-magnetic quantum spin liquid, and find remarkable similarities with excitations in superfluid 4He. We observe a threshold momentum beyond which the quasiparticle peak merges with the two-quasiparticle continuum. It then acquires a finite energy width and becomes indistinguishable from a leading-edge singularity, so that excited states are no longer quasiparticles but occupy a wide band of energy. Our findings have important ramifications for understanding excitations with gapped spectra in many condensed matter systems, ranging from band insulators to high-transition-temperature superconductors.
Quasiparticle breakdown in a quantum spin liquid.
Stone, Matthew B; Zaliznyak, Igor A; Hong, Tao; Broholm, Collin L; Reich, Daniel H
2006-03-01
Much of modern condensed matter physics is understood in terms of elementary excitations, or quasiparticles--fundamental quanta of energy and momentum. Various strongly interacting atomic systems are successfully treated as a collection of quasiparticles with weak or no interactions. However, there are interesting limitations to this description: in some systems the very existence of quasiparticles cannot be taken for granted. Like unstable elementary particles, quasiparticles cannot survive beyond a threshold where certain decay channels become allowed by conservation laws; their spectrum terminates at this threshold. Such quasiparticle breakdown was first predicted for an exotic state of matter--super-fluid 4He at temperatures close to absolute zero, a quantum Bose liquid where zero-point atomic motion precludes crystallization. Here we show, using neutron scattering, that quasiparticle breakdown can also occur in a quantum magnet and, by implication, in other systems with Bose quasiparticles. We have measured spin excitations in a two-dimensional quantum magnet, piperazinium hexachlorodicuprate (PHCC), in which spin-1/2 copper ions form a non-magnetic quantum spin liquid, and find remarkable similarities with excitations in superfluid 4He. We observe a threshold momentum beyond which the quasiparticle peak merges with the two-quasiparticle continuum. It then acquires a finite energy width and becomes indistinguishable from a leading-edge singularity, so that excited states are no longer quasiparticles but occupy a wide band of energy. Our findings have important ramifications for understanding excitations with gapped spectra in many condensed matter systems, ranging from band insulators to high-transition-temperature superconductors. PMID:16525467
Tunable quasiparticle trapping in Meissner and vortex states of mesoscopic superconductors
Taupin, M.; Khaymovich, I. M.; Meschke, M.; Mel'nikov, A. S.; Pekola, J. P.
2016-01-01
Nowadays, superconductors serve in numerous applications, from high-field magnets to ultrasensitive detectors of radiation. Mesoscopic superconducting devices, referring to those with nanoscale dimensions, are in a special position as they are easily driven out of equilibrium under typical operating conditions. The out-of-equilibrium superconductors are characterized by non-equilibrium quasiparticles. These extra excitations can compromise the performance of mesoscopic devices by introducing, for example, leakage currents or decreased coherence time in quantum devices. By applying an external magnetic field, one can conveniently suppress or redistribute the population of excess quasiparticles. In this article, we present an experimental demonstration and a theoretical analysis of such effective control of quasiparticles, resulting in electron cooling both in the Meissner and vortex states of a mesoscopic superconductor. We introduce a theoretical model of quasiparticle dynamics, which is in quantitative agreement with the experimental data. PMID:26980225
Phonon Quasi-Particles and Anharmonic Free Energy in Complex Systems
NASA Astrophysics Data System (ADS)
Zhang, Dong-Bo; Sun, Tao; Wentzcovitch, Renata
2014-03-01
We use a hybrid strategy to obtain anharmonic frequency shifts and lifetimes of phonon quasi-particles from first principles molecular dynamics simulations in modest size supercells. This approach is effective irrespective of crystal structure complexity and facilitates calculation of full anharmonic phonon dispersions, as long as phonon quasi-particles are well defined. We validate this approach to obtaining anharmonic effects with calculations in MgSiO3-perovskite, the major Earth forming mineral phase. First, we reproduce irregular temperature induced frequency shifts of well characterized Raman modes. Second, we combine the phonon gas model (PGM) with quasi-particle frequencies and reproduce free energies obtained using a direct approach such as thermodynamic integration. Using thoroughly sampled quasi-particle dispersions with the PGM we then obtain first-principles anharmonic free energy in the thermodynamic limit (N --> ∞) . Research supported by Abu Dhabi-Minnesota Institute for Research Excellence (ADMIRE) and NSF grant EAR-1047629.
Tunable quasiparticle trapping in Meissner and vortex states of mesoscopic superconductors.
Taupin, M; Khaymovich, I M; Meschke, M; Mel'nikov, A S; Pekola, J P
2016-01-01
Nowadays, superconductors serve in numerous applications, from high-field magnets to ultrasensitive detectors of radiation. Mesoscopic superconducting devices, referring to those with nanoscale dimensions, are in a special position as they are easily driven out of equilibrium under typical operating conditions. The out-of-equilibrium superconductors are characterized by non-equilibrium quasiparticles. These extra excitations can compromise the performance of mesoscopic devices by introducing, for example, leakage currents or decreased coherence time in quantum devices. By applying an external magnetic field, one can conveniently suppress or redistribute the population of excess quasiparticles. In this article, we present an experimental demonstration and a theoretical analysis of such effective control of quasiparticles, resulting in electron cooling both in the Meissner and vortex states of a mesoscopic superconductor. We introduce a theoretical model of quasiparticle dynamics, which is in quantitative agreement with the experimental data. PMID:26980225
Dynamical properties of piano soundboards.
Chaigne, Antoine; Cotté, Benjamin; Viggiano, Roberto
2013-04-01
In pianos, the transfer of energy from strings to soundboard and the radiation of sound are highly dependent on the dynamical properties of the soundboard. In this paper, a numerical study is conducted for various rib configurations, showing that even slight irregularities in rib spacing can induce a strong localization of the soundboard velocity pattern. The effective vibrating area can be further reduced due to the spatial filtering effect of the bridge. Numerical predictions of modal shapes and operating deflection shapes are confirmed by series of measurements made on upright piano soundboards. Simulations of radiated pressure based on measured and calculated soundboard velocity fields show that localization tends to broaden the cone of directivity and to reduce the number of lobes. PMID:23556610
Dynamical properties of piano soundboards.
Chaigne, Antoine; Cotté, Benjamin; Viggiano, Roberto
2013-04-01
In pianos, the transfer of energy from strings to soundboard and the radiation of sound are highly dependent on the dynamical properties of the soundboard. In this paper, a numerical study is conducted for various rib configurations, showing that even slight irregularities in rib spacing can induce a strong localization of the soundboard velocity pattern. The effective vibrating area can be further reduced due to the spatial filtering effect of the bridge. Numerical predictions of modal shapes and operating deflection shapes are confirmed by series of measurements made on upright piano soundboards. Simulations of radiated pressure based on measured and calculated soundboard velocity fields show that localization tends to broaden the cone of directivity and to reduce the number of lobes.
Lightwave-driven quasiparticle collisions on a subcycle timescale
NASA Astrophysics Data System (ADS)
Langer, F.; Hohenleutner, M.; Schmid, C. P.; Poellmann, C.; Nagler, P.; Korn, T.; Schüller, C.; Sherwin, M. S.; Huttner, U.; Steiner, J. T.; Koch, S. W.; Kira, M.; Huber, R.
2016-05-01
Ever since Ernest Rutherford scattered α-particles from gold foils, collision experiments have revealed insights into atoms, nuclei and elementary particles. In solids, many-body correlations lead to characteristic resonances—called quasiparticles—such as excitons, dropletons, polarons and Cooper pairs. The structure and dynamics of quasiparticles are important because they define macroscopic phenomena such as Mott insulating states, spontaneous spin- and charge-order, and high-temperature superconductivity. However, the extremely short lifetimes of these entities make practical implementations of a suitable collider challenging. Here we exploit lightwave-driven charge transport, the foundation of attosecond science, to explore ultrafast quasiparticle collisions directly in the time domain: a femtosecond optical pulse creates excitonic electron-hole pairs in the layered dichalcogenide tungsten diselenide while a strong terahertz field accelerates and collides the electrons with the holes. The underlying dynamics of the wave packets, including collision, pair annihilation, quantum interference and dephasing, are detected as light emission in high-order spectral sidebands of the optical excitation. A full quantum theory explains our observations microscopically. This approach enables collision experiments with various complex quasiparticles and suggests a promising new way of generating sub-femtosecond pulses.
Thermal Transport by Ballistic Quasiparticles in Superfluid 3He-B in the Low Temperature Limit
Bradley, D. I.; Fisher, S. N.; Guenault, A. M.; Haley, R. P.; Martin, H.; Pickett, G. R.; Roberts, J. E.; Tsepelin, V.
2006-09-07
In the temperature range below 0.2Tc, the gas of thermal excitations from the superfluid 3He-B ground state is in the ultra-dilute ballistic regime. Here we discuss preliminary measurements of the transport properties of this quasiparticle gas in a cell of cylindrical geometry with dimensions much smaller than any mean free path. The vertical cylinder, constructed from epoxy-coated paper, has vibrating wire resonator (VWR) heaters and thermometers at the top and bottom, and a small aperture at the top which provides the only exit for quasiparticles. Using the thermometer VWRs, we measure the difference in quasiparticle density between the top and bottom of the tube when we excite the top or bottom VWR heater. This gives information about the transport of energy along the cylindrical 3He sample and hence about the scattering behaviour involved when a quasiparticle impinges on the cylinder wall.
Model Wavefunctions For Non-Abelian Quasiparticles
NASA Astrophysics Data System (ADS)
Bernevig, B. Andrei; Haldane, F. D. M.
2008-03-01
We present model wavefunctions for quasiparticle (as opposed to quasihole)excitations of the Zk parafermion sequence (Laughlin/Moore-Read/Read-Rezayi) of Fractional Quantum Hall states. These states satisfy two generalized clustering conditions: they vanish when either a cluster of k+2 electrons is put together, or when two clusters of k+1 electrons are formed at different positions. For Abelian Fractional Quantum Hall states (k=1), our construction reproduces the Jain quasielectron wavefunction, and elucidates the difference between the Jain and Laughlin quasiparticle constructions. For two (or more) quasiparticles, our states differ from those constructed using Jain's method. By adding our quasiparticles to the Laughlin state, we obtain a hierarchy scheme which gives rise to a non-abelian ν=2 5 FQH state.
Quasiparticle electronic structure of bismuth telluride in the GW approximation
NASA Astrophysics Data System (ADS)
Kioupakis, Emmanouil; Tiago, Murilo L.; Louie, Steven G.
2010-12-01
The quasiparticle band structure of bismuth telluride (Bi2Te3) , an important thermoelectric material that exhibits topologically insulating surface states, is calculated from first principles in the GW approximation. The quasiparticle energies are evaluated in fine detail in the first Brillouin zone using a Wannier-function interpolation method, allowing the accurate determination of the location of the band extrema (which is in the mirror plane) as well as the values of the quasiparticle band gap (0.17 eV) and effective-mass tensors. Spin-orbit interaction effects were included. The valence band exhibits two distinct maxima in the mirror plane that differ by just 1 meV, giving rise to one direct and one indirect band gap of very similar magnitude. The effective-mass tensors are in reasonable agreement with experiment. The Wannier interpolation coefficients can be used for the tight-binding parametrization of the band structure. Our work elucidates the electronic structure of Bi2Te3 and sheds light on its exceptional thermoelectric and topologically insulating properties.
Quasiparticle tunneling in a periodically driven bosonic Josephson junction
NASA Astrophysics Data System (ADS)
Gertjerenken, Bettina; Holthaus, Martin
2014-11-01
A resonantly driven bosonic Josephson junction supports stable collective excitations, or quasiparticles, which constitute analogs of the Trojan wave packets previously explored with Rydberg atoms in strong microwave fields. We predict a quantum beating effect between such symmetry-related many-body Trojan states taking place on time scales which are long in comparison with the driving period. Within a mean-field approximation, this quantum beating can be regarded as a manifestation of dynamical tunneling. On the full N -particle level, the beating phenomenon leads to an experimentally feasible, robust strategy for probing highly entangled mesoscopic states.
NASA Astrophysics Data System (ADS)
Seki, Kazuhiro; Shirakawa, Tomonori; Zhang, Qinfang; Li, Tao; Yunoki, Seiji
2016-04-01
Using the variational cluster approximation (VCA) and the cluster perturbation theory, we study the finite-temperature phase diagram of a half-depleted periodic Anderson model on the honeycomb lattice at half-filling for a model of graphone, i.e., single-side hydrogenated graphene. The ground state of this model is found to be ferromagnetic (FM) semimetal. The origin of this FM state is attributed to the instability of a flat band located at the Fermi energy in the noninteracting limit and is smoothly connected to the Lieb-Mattis-type ferromagnetism. The spin-wave dispersion in the FM state is linear in momentum at zero temperature but becomes quadratic at finite temperatures, implying that the FM state is fragile against thermal fluctuations. Indeed, our VCA calculations find that the paramagnetic (PM) state dominates the finite-temperature phase diagram. More surprisingly, we find that massless Dirac quasiparticles with the linear energy dispersion emerge at the Fermi energy upon introducing the electron correlation U at the impurity sites in the PM phase. The Dirac Fermi velocity is found to be highly correlated to the quasiparticle weight of the emergent massless Dirac quasiparticles at the Fermi energy and monotonically increases with U . These unexpected massless Dirac quasiparticles are also examined with the Hubbard-I approximation and the origin is discussed in terms of the spectral weight redistribution involving a large energy scale of U . Considering an effective quasiparticle Hamiltonian which reproduces the single-particle excitations obtained by the Hubbard-I approximation, we argue that the massless Dirac quasiparticles are protected by the electron correlation. Our finding therefore provides a unique example of the emergence of massless Dirac quasiparticles due to dynamical electron correlations without breaking any spatial symmetry. The experimental implications of our results for graphone as well as a graphene sheet on transition-metal substrates
Quasiparticles of strongly correlated Fermi liquids at high temperatures and in high magnetic fields
Shaginyan, V. R.
2011-08-15
Strongly correlated Fermi systems are among the most intriguing, best experimentally studied and fundamental systems in physics. There is, however, lack of theoretical understanding in this field of physics. The ideas based on the concepts like Kondo lattice and involving quantum and thermal fluctuations at a quantum critical point have been used to explain the unusual physics. Alas, being suggested to describe one property, these approaches fail to explain the others. This means a real crisis in theory suggesting that there is a hidden fundamental law of nature. It turns out that the hidden fundamental law is well forgotten old one directly related to the Landau-Migdal quasiparticles, while the basic properties and the scaling behavior of the strongly correlated systems can be described within the framework of the fermion condensation quantum phase transition (FCQPT). The phase transition comprises the extended quasiparticle paradigm that allows us to explain the non-Fermi liquid (NFL) behavior observed in these systems. In contrast to the Landau paradigm stating that the quasiparticle effective mass is a constant, the effective mass of new quasiparticles strongly depends on temperature, magnetic field, pressure, and other parameters. Our observations are in good agreement with experimental facts and show that FCQPT is responsible for the observed NFL behavior and quasiparticles survive both high temperatures and high magnetic fields.
Quasiparticles of strongly correlated Fermi liquids at high temperatures and in high magnetic fields
NASA Astrophysics Data System (ADS)
Shaginyan, V. R.
2011-08-01
Strongly correlated Fermi systems are among the most intriguing, best experimentally studied and fundamental systems in physics. There is, however, lack of theoretical understanding in this field of physics. The ideas based on the concepts like Kondo lattice and involving quantum and thermal fluctuations at a quantum critical point have been used to explain the unusual physics. Alas, being suggested to describe one property, these approaches fail to explain the others. This means a real crisis in theory suggesting that there is a hidden fundamental law of nature. It turns out that the hidden fundamental law is well forgotten old one directly related to the Landau-Migdal quasiparticles, while the basic properties and the scaling behavior of the strongly correlated systems can be described within the framework of the fermion condensation quantum phase transition (FCQPT). The phase transition comprises the extended quasiparticle paradigm that allows us to explain the non-Fermi liquid (NFL) behavior observed in these systems. In contrast to the Landau paradigm stating that the quasiparticle effective mass is a constant, the effective mass of new quasiparticles strongly depends on temperature, magnetic field, pressure, and other parameters. Our observations are in good agreement with experimental facts and show that FCQPT is responsible for the observed NFL behavior and quasiparticles survive both high temperatures and high magnetic fields.
Topological quantum computing with only one mobile quasiparticle.
Simon, S H; Bonesteel, N E; Freedman, M H; Petrovic, N; Hormozi, L
2006-02-24
In a topological quantum computer, universal quantum computation is performed by dragging quasiparticle excitations of certain two dimensional systems around each other to form braids of their world lines in 2 + 1 dimensional space-time. In this Letter we show that any such quantum computation that can be done by braiding n identical quasiparticles can also be done by moving a single quasiparticle around n - 1 other identical quasiparticles whose positions remain fixed.
Using Quasiparticle Poisoning To Detect Photons
NASA Technical Reports Server (NTRS)
Echternach, Pierre; Day, Peter
2006-01-01
According to a proposal, a phenomenon associated with excitation of quasiparticles in certain superconducting quantum devices would be exploited as a means of detecting photons with exquisite sensitivity. The phenomenon could also be exploited to perform medium-resolution spectroscopy. The proposal was inspired by the observation that Coulomb blockade devices upon which some quantum logic gates are based are extremely sensitive to quasiparticles excited above the superconducting gaps in their leads. The presence of quasiparticles in the leads can be easily detected via the charge states. If quasiparticles could be generated in the leads by absorption of photons, then the devices could be used as very sensitive detectors of electromagnetic radiation over the spectral range from x-rays to submillimeter waves. The devices in question are single-Cooper-pair boxes (SCBs), which are mesoscopic superconducting devices developed for quantum computing. An SCB consists of a small superconducting island connected to a reservoir via a small tunnel junction and connected to a voltage source through a gate capacitor. An SCB is an artificial two-level quantum system, the Hamiltonian of which can be controlled by the gate voltage. One measures the expected value of the charge of the eigenvectors of this quantum system by use of a radio-frequency single-electron transistor. A plot of this expected value of charge as a function of gate voltage resembles a staircase that, in the ideal case, consists of steps of height 2 e (where e is the charge of one electron). Experiments have shown that depending on the parameters of the device, quasiparticles in the form of "broken" Cooper pairs present in the reservoir can tunnel to the island, giving rise to steps of 1 e. This effect is sometimes called "poisoning." Simulations have shown that an extremely small average number of quasiparticles can generate a 1-e periodic signal. In a device according to the proposal, this poisoning would be
Comparing quasiparticle GW+DMFT and LDA+DMFT for the test bed material SrVO3
NASA Astrophysics Data System (ADS)
Taranto, C.; Kaltak, M.; Parragh, N.; Sangiovanni, G.; Kresse, G.; Toschi, A.; Held, K.
2013-10-01
We have implemented the quasiparticle GW+dynamical mean field theory (DMFT) approach in the Vienna ab initio simulation package. To this end, a quasiparticle Hermitization of the G0W0 self-energy a lá Kotani-Schilfgaarde is employed, and the interaction values are obtained from the locally unscreened random phase approximation (RPA) using a projection onto Wannier orbitals. We compare quasiparticle GW+DMFT and local density approximation (LDA)+DMFT against each other and against experiment for SrVO3. We observe a partial compensation of stronger electronic correlations due to the reduced GW bandwidth and weaker correlations due to a larger screening of the RPA interaction, so that the obtained spectra are quite similar and agree well with experiment. Noteworthy, the quasiparticle GW+DMFT better reproduces the position of the lower Hubbard side band.
NASA Astrophysics Data System (ADS)
Leppäkangas, J.; de Graaf, S. E.; Adamyan, A.; Fogelström, M.; Danilov, A. V.; Lindström, T.; Kubatkin, S. E.; Johansson, G.
2013-11-01
We experimentally and theoretically study the frequency shift of a driven cavity coupled to a superconducting charge qubit. In addition to previous studies, here we also consider drive strengths large enough to energetically allow for quasiparticle creation. Quasiparticle tunnelling leads to the inclusion of more than two charge states in the dynamics. To explain the observed effects, we develop a master equation for the microwave dressed charge states, including quasiparticle tunnelling. A bimodal behaviour of the frequency shift as a function of gate voltage can be used for sensitive charge detection. However, at weak drives, the charge sensitivity is significantly reduced by nonequilibrium quasiparticles, which induce transitions to a non-sensitive state. Unexpectedly, at high-enough drives, the quasiparticle tunnelling enables a very fast relaxation channel to the sensitive state. In this regime, the charge sensitivity is thus robust against externally injected quasiparticles and the desired dynamics prevail over a broad range of temperatures. We find very good agreement between the theory and experiment over a wide range of drive strengths and temperatures.
Quasiparticle electronic structure of bulk and slab Bi2Se3 and Bi2Te3
NASA Astrophysics Data System (ADS)
Barker, Bradford; Deslippe, Jack; Yazyev, Oleg; Louie, Steven G.
2014-03-01
We present ab initio calculations of the quasiparticle electronic band structure of three-dimensional topological insulator materials Bi2Se3 and Bi2Te3. The mean-field DFT calculation is performed with fully relativistic pseudopotentials, generating spinor wavefunctions in a plane-wave basis. Quasiparticle properties are computed with a one-shot ab initio GW calculation. We use both bulk and slab forms of the materials to better understand the quasiparticle band gaps and Fermi velocities of the topological surface states of these materials. This work was supported by NSF grant No. DMR10-1006184 and U.S. DOE under Contract No. DE-AC02-05CH11231. Computational resources have been provided by DOE at LBNL's NERSC facility and the NSF through XSEDE resources at NICS.
Quasiparticle and Josephson Current in the Intrinsic Josephson Junctions in Htsc
NASA Astrophysics Data System (ADS)
Shukrinov, Yu. M.; Namiranian, A.; Najafi, A.
2000-09-01
The tunneling properties of the model structure consisting of HTSC and normal metal are studied. The influence of the impurity concentration in CuO2 layers on the high energy features is investigated, taking into account tight binding band structure, d-wave gap symmetry, group velocity and tunneling directionality. The increasing of the impurity lifetime broadening factor changes the degree of tunneling conductance peaks asymmetry, leads to nonequal shifting of the quasiparticle peaks and their width. We consider that the underlying asymmetry of the conductance peaks is primarily due to the features of quasiparticle energy spectrum and the d-wave symmetry enhances the degree of the peaks asymmetry. The analysis of c-axis transport of quasiparticles and Cooper pairs of stacked intrinsic junctions in HTSC is done.
Quasiparticle-continuum level repulsion in a quantum magnet
Plumb, K. W.; Hwang, Kyusung; Qiu, Y.; Harriger, Leland W.; Granroth, G. Â E.; Kolesnikov, Alexander I.; Shu, G. J.; Chou, F. C.; Rüegg, Ch.; Kim, Yong Baek; et al
2015-11-30
When the energy eigenvalues of two coupled quantum states approach each other in a certain parameter space, their energy levels repel each other and level crossing is avoided. Such level repulsion, or avoided level crossing, is commonly used to describe the dispersion relation of quasiparticles in solids. But, little is known about the level repulsion when more than two quasiparticles are present; for example, in a strongly interacting quantum system where a quasiparticle can spontaneously decay into a many-particle continuum. Here we show that even in this case level repulsion exists between a long-lived quasiparticle state and a continuum. Here,more » we observe a renormalization of the quasiparticle dispersion relation due to the presence of the continuum of multi-quasiparticle states, in our fine-resolution neutron spectroscopy study of magnetic quasiparticles in the frustrated quantum magnet BiCu2PO6.« less
Quasiparticle-continuum level repulsion in a quantum magnet
Plumb, K. W.; Hwang, Kyusung; Qiu, Y.; Harriger, Leland W.; Granroth, G. Â E.; Kolesnikov, Alexander I.; Shu, G. J.; Chou, F. C.; Rüegg, Ch.; Kim, Yong Baek; Kim, Young-June
2015-11-30
When the energy eigenvalues of two coupled quantum states approach each other in a certain parameter space, their energy levels repel each other and level crossing is avoided. Such level repulsion, or avoided level crossing, is commonly used to describe the dispersion relation of quasiparticles in solids. But, little is known about the level repulsion when more than two quasiparticles are present; for example, in a strongly interacting quantum system where a quasiparticle can spontaneously decay into a many-particle continuum. Here we show that even in this case level repulsion exists between a long-lived quasiparticle state and a continuum. Here, we observe a renormalization of the quasiparticle dispersion relation due to the presence of the continuum of multi-quasiparticle states, in our fine-resolution neutron spectroscopy study of magnetic quasiparticles in the frustrated quantum magnet BiCu_{2}PO_{6}.
Quasiparticle-continuum level repulsion in a quantum magnet
NASA Astrophysics Data System (ADS)
Plumb, K. W.; Hwang, Kyusung; Qiu, Y.; Harriger, Leland W.; Granroth, G. E.; Kolesnikov, Alexander I.; Shu, G. J.; Chou, F. C.; Rüegg, Ch.; Kim, Yong Baek; Kim, Young-June
2016-03-01
When the energy eigenvalues of two coupled quantum states approach each other in a certain parameter space, their energy levels repel each other and level crossing is avoided. Such level repulsion, or avoided level crossing, is commonly used to describe the dispersion relation of quasiparticles in solids. However, little is known about the level repulsion when more than two quasiparticles are present; for example, in a strongly interacting quantum system where a quasiparticle can spontaneously decay into a many-particle continuum. Here we show that even in this case level repulsion exists between a long-lived quasiparticle state and a continuum. In our fine-resolution neutron spectroscopy study of magnetic quasiparticles in the frustrated quantum magnet BiCu2PO6, we observe a renormalization of the quasiparticle dispersion relation due to the presence of the continuum of multi-quasiparticle states.
Dynamical properties of Discrete Reaction Networks.
Paulevé, Loïc; Craciun, Gheorghe; Koeppl, Heinz
2014-07-01
Reaction networks are commonly used to model the dynamics of populations subject to transformations that follow an imposed stoichiometry. This paper focuses on the efficient characterisation of dynamical properties of Discrete Reaction Networks (DRNs). DRNs can be seen as modeling the underlying discrete nondeterministic transitions of stochastic models of reaction networks. In that sense, a proof of non-reachability in a given DRN has immediate implications for any concrete stochastic model based on that DRN, independent of the choice of kinetic laws and constants. Moreover, if we assume that stochastic kinetic rates are given by the mass-action law (or any other kinetic law that gives non-vanishing probability to each reaction if the required number of interacting substrates is present), then reachability properties are equivalent in the two settings. The analysis of two types of global dynamical properties of DRNs is addressed: irreducibility, i.e., the ability to reach any discrete state from any other state; and recurrence, i.e., the ability to return to any initial state. Our results consider both the verification of such properties when species are present in a large copy number, and in the general case. The necessary and sufficient conditions obtained involve algebraic conditions on the network reactions which in most cases can be verified using linear programming. Finally, the relationship of DRN irreducibility and recurrence with dynamical properties of stochastic and continuous models of reaction networks is discussed.
Physical properties and mantle dynamics
Shankland, T.J.; Johnson, P.A.; McCall, K.R.
1997-11-01
This is the final report of a three-year, Laboratory Directed Research and Development (LDRD) project at the Los Alamos National Laboratory (LANL). Because planetary interiors are remote, laboratory methods and associated theory are an essential step for interpreting geophysical measurements in terms of quantities that are needed for understanding Earth--temperature, composition, stress state, history, and hazards. One objective is the study of minerals and rocks as materials using experimental methods; another is to develop new methods, as in high pressure research, codes for computation in rock/soil physics, or nuclear-based analysis. Accomplishments include developing a single-crystal x-ray diffraction apparatus with application to materials at extremely high pressure and temperature; P-V-T equations of state and seismic velocity measurements for understanding the composition of Earth`s outer 1,000 km; creating computational tools to explain complex stress-strain histories of rocks; and measuring tungsten/thorium ratios W/Th that agree with the hypothesis that Earth accreted heterogeneously. Work performed in this project applies to geosciences, geothermal energy, mineral and rock properties, seismic detection, and isotope dating.
NASA Astrophysics Data System (ADS)
Pham, Tuan Anh; Nguyen, Huy-Viet; Rocca, Dario; Galli, Giulia
2013-03-01
We recently developed a method for the calculation of quasiparticle energies within many body perturbation theory, at the GW level, which avoids costly summations over empty electronic states and does not require the use of plasmon-pole models. We present a comprehensive validation of this method, encompassing calculations of i) the vertical ionization energies of a set of over 80 molecules (containing from 14 to 424 valence electrons); ii) the relative position of energy levels of anions and water in hydrated sulfate and chloride clusters; iii) the band structure of a variety of semiconductors and (iv) the electronic properties of amorphous and liquid systems. The efficiency of our approach allowed us to compute quasiparticle energies of multiple configurations of liquid water, using samples with 64 molecules, selected over trajectories generated by ab initio molecular dynamics simulations. Work supported by DOE-BES Grant DE-FG02-06ER46262. Work at LLNL was performed under Contract DE-AC52-07NA27344.
Particle-liquid dynamics of nuclear deformations. 1
NASA Astrophysics Data System (ADS)
Strutinsky, V. M.; Magner, A. G.; Brack, M.
1984-06-01
Equations of a combined, liquid plus particle model are derived which accounts consistently for the short-range liquid properties of nuclei as well as for the long-range quasi-particle behavior. Macroscopic quantities are defined as statistical averages and their dynamics is determined by an Euler-type equation, which contains a term due to the interaction with the gas component, and also by the continuity equation. For the quasi-particle component the full quantal treatment is kept in the form of the Liouville equation with a time-dependent external potential related to the bulk density. It may include the residual quasi-particle interaction. It is suggested that the solution of the coupled dynamics is facilitated by the explicit use of an effective sharp nuclear surface as a dynamical variable.
Dynamical simulation of dipolar Janus colloids: dynamical properties.
Hagy, Matthew C; Hernandez, Rigoberto
2013-05-14
The dynamical properties of dipolar Janus particles are studied through simulation using our previously-developed detailed pointwise (PW) model and an isotropically coarse-grained (CG) model [M. C. Hagy and R. Hernandez, J. Chem. Phys. 137, 044505 (2012)]. The CG model is found to have accelerated dynamics relative to the PW model over a range of conditions for which both models have near identical static equilibrium properties. Physically, this suggests dipolar Janus particles have slower transport properties (such as diffusion) in comparison to isotropically attractive particles. Time rescaling and damping with Langevin friction are explored to map the dynamics of the CG model to that of the PW model. Both methods map the diffusion constant successfully and improve the velocity autocorrelation function and the mean squared displacement of the CG model. Neither method improves the distribution of reversible bond durations f(tb) observed in the CG model, which is found to lack the longer duration reversible bonds observed in the PW model. We attribute these differences in f(tb) to changes in the energetics of multiple rearrangement mechanisms. This suggests a need for new methods that map the coarse-grained dynamics of such systems to the true time scale. PMID:23676070
Quasiparticle engineering and entanglement propagation in a quantum many-body system.
Jurcevic, P; Lanyon, B P; Hauke, P; Hempel, C; Zoller, P; Blatt, R; Roos, C F
2014-07-10
The key to explaining and controlling a range of quantum phenomena is to study how information propagates around many-body systems. Quantum dynamics can be described by particle-like carriers of information that emerge in the collective behaviour of the underlying system, the so-called quasiparticles. These elementary excitations are predicted to distribute quantum information in a fashion determined by the system's interactions. Here we report quasiparticle dynamics observed in a quantum many-body system of trapped atomic ions. First, we observe the entanglement distributed by quasiparticles as they trace out light-cone-like wavefronts. Second, using the ability to tune the interaction range in our system, we observe information propagation in an experimental regime where the effective-light-cone picture does not apply. Our results will enable experimental studies of a range of quantum phenomena, including transport, thermalization, localization and entanglement growth, and represent a first step towards a new quantum-optic regime of engineered quasiparticles with tunable nonlinear interactions.
Field-induced dynamical properties of the XXZ model on a honeycomb lattice
NASA Astrophysics Data System (ADS)
Maksimov, P. A.; Chernyshev, A. L.
2016-01-01
We present a comprehensive 1 /S study of the field-induced dynamical properties of the nearest-neighbor XXZ antiferromagnet on a honeycomb lattice using the formalism of nonlinear spin-wave theory developed for this model. The external magnetic field controls spin frustration in the system and induces noncollinearity of the spin structure, which is essential for the two-magnon decay processes. Our results include an intriguing field-evolution of the regions of the Brillouin zone wherein decays of spin excitations are prominent, a detailed classification of the decay channels involving magnons from both excitation branches, and a thorough analysis of the singularities in the magnon spectra due to coupling to the two-magnon continuum, all of which are illustrated for several field and anisotropy values. We highlight a number of features related to either the non-Bravais nature of the lattice or the existence of the Dirac-like points in the spectrum. In addition, the asymptotic behavior of the decay rates near high-symmetry points is analyzed in detail. The inelastic neutron-scattering spin-spin structure factor is obtained in the leading 1 /S order and is shown to exhibit qualitatively distinct fingerprints of the decay-induced magnon dynamics such as quasiparticle peaks broadened by decays and strong spectral weight redistribution.
Sorting cells by their dynamical properties
Henry, Ewan; Holm, Stefan H.; Zhang, Zunmin; Beech, Jason P.; Tegenfeldt, Jonas O.; Fedosov, Dmitry A.; Gompper, Gerhard
2016-01-01
Recent advances in cell sorting aim at the development of novel methods that are sensitive to various mechanical properties of cells. Microfluidic technologies have a great potential for cell sorting; however, the design of many micro-devices is based on theories developed for rigid spherical particles with size as a separation parameter. Clearly, most bioparticles are non-spherical and deformable and therefore exhibit a much more intricate behavior in fluid flow than rigid spheres. Here, we demonstrate the use of cells’ mechanical and dynamical properties as biomarkers for separation by employing a combination of mesoscale hydrodynamic simulations and microfluidic experiments. The dynamic behavior of red blood cells (RBCs) within deterministic lateral displacement (DLD) devices is investigated for different device geometries and viscosity contrasts between the intra-cellular fluid and suspending medium. We find that the viscosity contrast and associated cell dynamics clearly determine the RBC trajectory through a DLD device. Simulation results compare well to experiments and provide new insights into the physical mechanisms which govern the sorting of non-spherical and deformable cells in DLD devices. Finally, we discuss the implications of cell dynamics for sorting schemes based on properties other than cell size, such as mechanics and morphology. PMID:27708337
Sorting cells by their dynamical properties
NASA Astrophysics Data System (ADS)
Henry, Ewan; Holm, Stefan H.; Zhang, Zunmin; Beech, Jason P.; Tegenfeldt, Jonas O.; Fedosov, Dmitry A.; Gompper, Gerhard
2016-10-01
Recent advances in cell sorting aim at the development of novel methods that are sensitive to various mechanical properties of cells. Microfluidic technologies have a great potential for cell sorting; however, the design of many micro-devices is based on theories developed for rigid spherical particles with size as a separation parameter. Clearly, most bioparticles are non-spherical and deformable and therefore exhibit a much more intricate behavior in fluid flow than rigid spheres. Here, we demonstrate the use of cells’ mechanical and dynamical properties as biomarkers for separation by employing a combination of mesoscale hydrodynamic simulations and microfluidic experiments. The dynamic behavior of red blood cells (RBCs) within deterministic lateral displacement (DLD) devices is investigated for different device geometries and viscosity contrasts between the intra-cellular fluid and suspending medium. We find that the viscosity contrast and associated cell dynamics clearly determine the RBC trajectory through a DLD device. Simulation results compare well to experiments and provide new insights into the physical mechanisms which govern the sorting of non-spherical and deformable cells in DLD devices. Finally, we discuss the implications of cell dynamics for sorting schemes based on properties other than cell size, such as mechanics and morphology.
Quasiparticle Tunneling in the Fractional Quantum Hall effect at filling fraction ν=5/2
NASA Astrophysics Data System (ADS)
Radu, Iuliana P.
2009-03-01
In a two-dimensional electron gas (2DEG), in the fractional quantum Hall regime, the quasiparticles are predicted to have fractional charge and statistics, as well as modified Coulomb interactions. The state at filling fraction ν=5/2 is predicted by some theories to have non-abelian statistics, a property that might be exploited for topological quantum computing. However, alternative models with abelian properties have been proposed as well. Weak quasiparticle tunneling between counter-propagating edges is one of the methods that can be used to learn about the properties of the state and potentially distinguish between models describing it. We employ an electrostatically defined quantum point contact (QPC) fabricated on a high mobility GaAs/AlGaAs 2DEG to create a constriction where quasiparticles can tunnel between counter-propagating edges. We study the temperature and dc bias dependence of the tunneling conductance, while preserving the same filling fraction in the constriction and the bulk of the sample. The data show scaling of the bias-dependent tunneling over a range of temperatures, in agreement with the theory of weak quasiparticle tunneling, and we extract values for the effective charge and interaction parameter of the quasiparticles. The ranges of values obtained are consistent with those predicted by certain models describing the 5/2 state, indicating as more probable a non-abelian state. This work was done in collaboration with J. B. Miller, C. M. Marcus, M. A. Kastner, L. N. Pfeiffer and K. W. West. This work was supported in part by the Army Research Office (W911NF-05-1-0062), the Nanoscale Science and Engineering Center program of NSF (PHY-0117795), NSF (DMR-0701386), the Center for Materials Science and Engineering program of NSF (DMR-0213282) at MIT, the Microsoft Corporation Project Q, and the Center for Nanoscale Systems at Harvard University.
Multifractal properties of ball milling dynamics
Budroni, M. A. Pilosu, V.; Rustici, M.; Delogu, F.
2014-06-15
This work focuses on the dynamics of a ball inside the reactor of a ball mill. We show that the distribution of collisions at the reactor walls exhibits multifractal properties in a wide region of the parameter space defining the geometrical characteristics of the reactor and the collision elasticity. This feature points to the presence of restricted self-organized zones of the reactor walls where the ball preferentially collides and the mechanical energy is mainly dissipated.
Dynamic molecular crystals with switchable physical properties.
Sato, Osamu
2016-06-21
The development of molecular materials whose physical properties can be controlled by external stimuli - such as light, electric field, temperature, and pressure - has recently attracted much attention owing to their potential applications in molecular devices. There are a number of ways to alter the physical properties of crystalline materials. These include the modulation of the spin and redox states of the crystal's components, or the incorporation within the crystalline lattice of tunable molecules that exhibit stimuli-induced changes in their molecular structure. A switching behaviour can also be induced by changing the molecular orientation of the crystal's components, even in cases where the overall molecular structure is not affected. Controlling intermolecular interactions within a molecular material is also an effective tool to modulate its physical properties. This Review discusses recent advances in the development of such stimuli-responsive, switchable crystalline compounds - referred to here as dynamic molecular crystals - and suggests how different approaches can serve to prepare functional materials. PMID:27325090
Friedel oscillations as a probe of fermionic quasiparticles
NASA Astrophysics Data System (ADS)
Dalla Torre, Emanuele G.; Benjamin, David; He, Yang; Dentelski, David; Demler, Eugene
2016-05-01
When immersed in a sea of electrons, local impurities give rise to density modulations known as Friedel oscillations. In spite of the generality of this phenomenon, the exact shape of these modulations is usually computed only for noninteracting electrons with a quadratic dispersion relation. In actual materials, Friedel oscillations are a viable way to access the properties of electronic quasiparticles, including their dispersion relation, lifetime, and pairing. In this work we analyze the signatures of Friedel oscillations in STM and x-ray scattering experiments, focusing on the concrete example of cuprate superconductors. We identify signatures of Friedel oscillations seeded by impurities and vortices, and explain experimental observations that have been previously attributed to a competing charge order.
Quasi-particle interference of heavy fermions in resonant x-ray scattering
Gyenis, András; da Silva Neto, Eduardo H.; Sutarto, Ronny; Schierle, Enrico; He, Feizhou; Weschke, Eugen; Kavai, Mariam; Baumbach, Ryan E.; Thompson, Joe D.; Bauer, Eric D.; Fisk, Zachary; Damascelli, Andrea; Yazdani, Ali; Aynajian, Pegor
2016-01-01
Resonant x-ray scattering (RXS) has recently become an increasingly important tool for the study of ordering phenomena in correlated electron systems. Yet, the interpretation of RXS experiments remains theoretically challenging because of the complexity of the RXS cross section. Central to this debate is the recent proposal that impurity-induced Friedel oscillations, akin to quasi-particle interference signals observed with a scanning tunneling microscope (STM), can lead to scattering peaks in RXS experiments. The possibility that quasi-particle properties can be probed in RXS measurements opens up a new avenue to study the bulk band structure of materials with the orbital and element selectivity provided by RXS. We test these ideas by combining RXS and STM measurements of the heavy fermion compound CeMIn5 (M = Co, Rh). Temperature- and doping-dependent RXS measurements at the Ce-M4 edge show a broad scattering enhancement that correlates with the appearance of heavy f-electron bands in these compounds. The scattering enhancement is consistent with the measured quasi-particle interference signal in the STM measurements, indicating that the quasi-particle interference can be probed through the momentum distribution of RXS signals. Overall, our experiments demonstrate new opportunities for studies of correlated electronic systems using the RXS technique. PMID:27757422
Internal structure of hole quasiparticles in antiferromagnets
NASA Astrophysics Data System (ADS)
Simons, B. D.; Gunn, J. M. F.
1990-04-01
Holes in an Ising antiferromagnet give rise to quasiparticles with an internal structure associated with the distortion of the spin ordering. We show that the spectrum of excited states (of this internal structure) commences at a lower energy than previously thought, at an energy of the order of the exchange constant. The character of the corresponding states differ from those previously discussed in that the phases associated with the various spin configurations with the same number of spin flips differ. Moreover, these excited states dominate the optical absorption and may explain the experimental results of Thomas et al. [Phys. Rev. Lett. 61, 1313 (1988)].
Finite quasiparticle lifetime in disordered superconductors
NASA Astrophysics Data System (ADS)
Žemlička, M.; Neilinger, P.; Trgala, M.; Rehák, M.; Manca, D.; Grajcar, M.; Szabó, P.; Samuely, P.; Gaži, Š.; Hübner, U.; Vinokur, V. M.; Il'ichev, E.
2015-12-01
We investigate the complex conductivity of a highly disordered MoC superconducting film with kFl ≈1 , where kF is the Fermi wave number and l is the mean free path, derived from experimental transmission characteristics of coplanar waveguide resonators in a wide temperature range below the superconducting transition temperature Tc. We find that the original Mattis-Bardeen model with a finite quasiparticle lifetime, τ , offers a perfect description of the experimentally observed complex conductivity. We show that τ is appreciably reduced by scattering effects. Characteristics of the scattering centers are independently found by scanning tunneling spectroscopy and agree with those determined from the complex conductivity.
Quasiparticle virtual orbitals in electron propagator calculations.
Flores-Moreno, R; Ortiz, J V
2008-04-28
The computational limits of accurate electron propagator methods for the calculation of electron binding energies of large molecules are usually determined by the rank of the virtual orbital space. Electron density difference matrices that correspond to these transition energies in the second-order quasiparticle approximation may be used to obtain a virtual orbital space of reduced rank that introduces only minor deviations with respect to the results produced with the full, original set of virtual orbitals. Numerical tests show the superior accuracy and efficiency of this approach compared to the usual practice of omission of virtual orbitals with the highest energies.
Structural and dynamical properties of complex networks
NASA Astrophysics Data System (ADS)
Ghoshal, Gourab
Recent years have witnessed a substantial amount of interest within the physics community in the properties of networks. Techniques from statistical physics coupled with the widespread availability of computing resources have facilitated studies ranging from large scale empirical analysis of the worldwide web, social networks, biological systems, to the development of theoretical models and tools to explore the various properties of these systems. Following these developments, in this dissertation, we present and solve for a diverse set of new problems, investigating the structural and dynamical properties of both model and real world networks. We start by defining a new metric to measure the stability of network structure to disruptions, and then using a combination of theory and simulation study its properties in detail on artificially generated networks; we then compare our results to a selection of networks from the real world and find good agreement in most cases. In the following chapter, we propose a mathematical model that mimics the structure of popular file-sharing websites such as Flickr and CiteULike and demonstrate that many of its properties can solved exactly in the limit of large network size. The remaining part of the dissertation primarily focuses on the dynamical properties of networks. We first formulate a model of a network that evolves under the addition and deletion of vertices and edges, and solve for the equilibrium degree distribution for a variety of cases of interest. We then consider networks whose structure can be manipulated by adjusting the rules by which vertices enter and leave the network. We focus in particular on degree distributions and show that, with some mild constraints, it is possible by a suitable choice of rules to arrange for the network to have any degree distribution we desire. In addition we define a simple local algorithm by which appropriate rules can be implemented in practice. Finally, we conclude our
Charge of a quasiparticle in a superconductor.
Ronen, Yuval; Cohen, Yonatan; Kang, Jung-Hyun; Haim, Arbel; Rieder, Maria-Theresa; Heiblum, Moty; Mahalu, Diana; Shtrikman, Hadas
2016-02-16
Nonlinear charge transport in superconductor-insulator-superconductor (SIS) Josephson junctions has a unique signature in the shuttled charge quantum between the two superconductors. In the zero-bias limit Cooper pairs, each with twice the electron charge, carry the Josephson current. An applied bias VSD leads to multiple Andreev reflections (MAR), which in the limit of weak tunneling probability should lead to integer multiples of the electron charge ne traversing the junction, with n integer larger than 2Δ/eVSD and Δ the superconducting order parameter. Exceptionally, just above the gap eVSD ≥ 2Δ, with Andreev reflections suppressed, one would expect the current to be carried by partitioned quasiparticles, each with energy-dependent charge, being a superposition of an electron and a hole. Using shot-noise measurements in an SIS junction induced in an InAs nanowire (with noise proportional to the partitioned charge), we first observed quantization of the partitioned charge q = e*/e = n, with n = 1-4, thus reaffirming the validity of our charge interpretation. Concentrating next on the bias region eVSD ~ 2Δ, we found a reproducible and clear dip in the extracted charge to q ~ 0.6, which, after excluding other possibilities, we attribute to the partitioned quasiparticle charge. Such dip is supported by numerical simulations of our SIS structure. PMID:26831071
Charge of a quasiparticle in a superconductor
Ronen, Yuval; Cohen, Yonatan; Kang, Jung-Hyun; Haim, Arbel; Rieder, Maria-Theresa; Heiblum, Moty; Mahalu, Diana; Shtrikman, Hadas
2016-01-01
Nonlinear charge transport in superconductor–insulator–superconductor (SIS) Josephson junctions has a unique signature in the shuttled charge quantum between the two superconductors. In the zero-bias limit Cooper pairs, each with twice the electron charge, carry the Josephson current. An applied bias VSD leads to multiple Andreev reflections (MAR), which in the limit of weak tunneling probability should lead to integer multiples of the electron charge ne traversing the junction, with n integer larger than 2Δ/eVSD and Δ the superconducting order parameter. Exceptionally, just above the gap eVSD ≥ 2Δ, with Andreev reflections suppressed, one would expect the current to be carried by partitioned quasiparticles, each with energy-dependent charge, being a superposition of an electron and a hole. Using shot-noise measurements in an SIS junction induced in an InAs nanowire (with noise proportional to the partitioned charge), we first observed quantization of the partitioned charge q = e*/e=n, with n = 1–4, thus reaffirming the validity of our charge interpretation. Concentrating next on the bias region eVSD∼2Δ, we found a reproducible and clear dip in the extracted charge to q ∼0.6, which, after excluding other possibilities, we attribute to the partitioned quasiparticle charge. Such dip is supported by numerical simulations of our SIS structure. PMID:26831071
Charge of a quasiparticle in a superconductor.
Ronen, Yuval; Cohen, Yonatan; Kang, Jung-Hyun; Haim, Arbel; Rieder, Maria-Theresa; Heiblum, Moty; Mahalu, Diana; Shtrikman, Hadas
2016-02-16
Nonlinear charge transport in superconductor-insulator-superconductor (SIS) Josephson junctions has a unique signature in the shuttled charge quantum between the two superconductors. In the zero-bias limit Cooper pairs, each with twice the electron charge, carry the Josephson current. An applied bias VSD leads to multiple Andreev reflections (MAR), which in the limit of weak tunneling probability should lead to integer multiples of the electron charge ne traversing the junction, with n integer larger than 2Δ/eVSD and Δ the superconducting order parameter. Exceptionally, just above the gap eVSD ≥ 2Δ, with Andreev reflections suppressed, one would expect the current to be carried by partitioned quasiparticles, each with energy-dependent charge, being a superposition of an electron and a hole. Using shot-noise measurements in an SIS junction induced in an InAs nanowire (with noise proportional to the partitioned charge), we first observed quantization of the partitioned charge q = e*/e = n, with n = 1-4, thus reaffirming the validity of our charge interpretation. Concentrating next on the bias region eVSD ~ 2Δ, we found a reproducible and clear dip in the extracted charge to q ~ 0.6, which, after excluding other possibilities, we attribute to the partitioned quasiparticle charge. Such dip is supported by numerical simulations of our SIS structure.
Quasiparticle Aggregation in the Fractional Quantum Hall Effect
DOE R&D Accomplishments Database
Laughlin, R. B.
1984-10-10
Quasiparticles in the Fractional Quantum Hall Effect behave qualitatively like electrons confined to the lowest landau level, and can do everything electrons can do, including condense into second generation Fractional Quantum Hall ground states. I review in this paper the reasoning leading to variational wavefunctions for ground state and quasiparticles in the 1/3 effect. I then show how two-quasiparticle eigenstates are uniquely determined from symmetry, and how this leads in a natural way to variational wavefunctions for composite states which have the correct densities (2/5, 2/7, ...). I show in the process that the boson, anyon and fermion representations for the quasiparticles used by Haldane, Halperin, and me are all equivalent. I demonstrate a simple way to derive Halperin`s multiple-valued quasiparticle wavefunction from the correct single-valued electron wavefunction. (auth)
Exact dynamic properties of molecular motors
NASA Astrophysics Data System (ADS)
Boon, N. J.; Hoyle, R. B.
2012-08-01
Molecular motors play important roles within a biological cell, performing functions such as intracellular transport and gene transcription. Recent experimental work suggests that there are many plausible biochemical mechanisms that molecules such as myosin-V could use to achieve motion. To account for the abundance of possible discrete-stochastic frameworks that can arise when modeling molecular motor walks, a generalized and straightforward graphical method for calculating their dynamic properties is presented. It allows the calculation of the velocity, dispersion, and randomness ratio for any proposed system through analysis of its structure. This article extends work of King and Altman ["A schematic method of deriving the rate laws of enzyme-catalyzed reactions," J. Phys. Chem. 60, 1375-1378 (1956)], 10.1021/j150544a010 on networks of enzymatic reactions by calculating additional dynamic properties for spatially hopping systems. Results for n-state systems are presented: single chain, parallel pathway, divided pathway, and divided pathway with a chain. A novel technique for combining multiple system architectures coupled at a reference state is also demonstrated. Four-state examples illustrate the effectiveness and simplicity of these methods.
Arguello, C J; Rosenthal, E P; Andrade, E F; Jin, W; Yeh, P C; Zaki, N; Jia, S; Cava, R J; Fernandes, R M; Millis, A J; Valla, T; Osgood, R M; Pasupathy, A N
2015-01-23
We show that a small number of intentionally introduced defects can be used as a spectroscopic tool to amplify quasiparticle interference in 2H-NbSe2 that we measure by scanning tunneling spectroscopic imaging. We show, from the momentum and energy dependence of the quasiparticle interference, that Fermi surface nesting is inconsequential to charge density wave formation in 2H-NbSe2. We demonstrate that, by combining quasiparticle interference data with additional knowledge of the quasiparticle band structure from angle resolved photoemission measurements, one can extract the wave vector and energy dependence of the important electronic scattering processes thereby obtaining direct information both about the fermiology and the interactions. In 2H-NbSe2, we use this combination to confirm that the important near-Fermi-surface electronic physics is dominated by the coupling of the quasiparticles to soft mode phonons at a wave vector different from the charge density wave ordering wave vector.
Arguello, C. J.; Rosenthal, E. P.; Andrade, E. F.; Jin, W.; Yeh, P. C.; Zaki, N.; Jia, S.; Cava, R. J.; Fernandes, R. M.; Millis, A. J.; et al
2015-01-21
We show that a small number of intentionally introduced defects can be used as a spectroscopic tool to amplify quasiparticle interference in 2H-NbSe₂, that we measure by scanning tunneling spectroscopic imaging. We show from the momentum and energy dependence of the quasiparticle interference that Fermi surface nesting is inconsequential to charge density wave formation in 2H-NbSe₂. Thus, we demonstrate that by combining quasiparticle interference data with additional knowledge of the quasiparticle band structure from angle resolved photoemission measurements, one can extract the wavevector and energy dependence of the important electronic scattering processes thereby obtaining direct information both about the fermiologymore » and the interactions. In 2H-NbSe₂, we use this combination to show that the important near-Fermi-surface electronic physics is dominated by the coupling of the quasiparticles to soft mode phonons at a wave vector different from the CDW ordering wave vector.« less
Brownian Dynamics Simulation of Protein Solutions: Structural and Dynamical Properties
Mereghetti, Paolo; Gabdoulline, Razif; Wade, Rebecca C.
2010-12-01
The study of solutions of biomacromolecules provides an important basis for understanding the behavior of many fundamental cellular processes, such as protein folding, self-assembly, biochemical reactions, and signal transduction. Here, we describe a Brownian dynamics simulation procedure and its validation for the study of the dynamic and structural properties of protein solutions. In the model used, the proteins are treated as atomically detailed rigid bodies moving in a continuum solvent. The protein-protein interaction forces are described by the sum of electrostatic interaction, electrostatic desolvation, nonpolar desolvation, and soft-core repulsion terms. The linearized Poisson-Boltzmann equation is solved to compute electrostatic terms. Simulations of homogeneous solutions of three different proteins with varying concentrations, pH, and ionic strength were performed. The results were compared to experimental data and theoretical values in terms of long-time self-diffusion coefficients, second virial coefficients, and structure factors. The results agree with the experimental trends and, in many cases, experimental values are reproduced quantitatively. There are no parameters specific to certain protein types in the interaction model, and hence the model should be applicable to the simulation of the behavior of mixtures of macromolecules in cell-like crowded environments.
Finite quasiparticle lifetime in disordered superconductors.
Zemlicka, M.; Neilinger, P.; Trgala, M; Rehak, M; Manca, D.; Grajcar, M.; Szabo, P.; Samuely, P.; Gazi, S.; Hubner, U.; Vinokur, V. M.; Il'ichev, E.
2015-12-08
We investigate the complex conductivity of a highly disordered MoC superconducting film with k(F)l approximate to 1, where k(F) is the Fermi wave number and l is the mean free path, derived from experimental transmission characteristics of coplanar waveguide resonators in a wide temperature range below the superconducting transition temperature T-c. We find that the original Mattis-Bardeen model with a finite quasiparticle lifetime, tau, offers a perfect description of the experimentally observed complex conductivity. We show that iota is appreciably reduced by scattering effects. Characteristics of the scattering centers are independently found by scanning tunneling spectroscopy and agree with those determined from the complex conductivity.
Nonlinear nonequilibrium quasiparticle relaxation in Josephson junctions.
Krasnov, V M
2009-11-27
I solve numerically a full set of nonlinear kinetic balance equations for stacked Josephson junctions, which allows analysis of strongly nonequilibrium phenomena. It is shown that nonlinearity becomes significant already at very small disequilibrium. The following new, nonlinear effects are obtained: (i) At even-gap voltages V = 2nDelta/e (n = 2, 3, ...) nonequilibrium bosonic bands overlap. This leads to enhanced emission of Omega = 2Delta bosons and to the appearance of dips in tunnel conductance. (ii) A new type of radiative solution is found at strong disequilibrium. It is characterized by the fast stimulated relaxation of quasiparticles. A stack in this state behaves as a light emitting diode and directly converts electric power to boson emission, without utilization of the ac-Josephson effect. The phenomenon can be used for realization of a new type of superconducting cascade laser in the THz frequency range.
Dakovski, Georgi L.; Durakiewicz, Tomasz; Zhu, Jian-Xin; Riseborough, Peter S.; Gu, Genda; Gilbertson, Steve M.; Taylor, Antoinette; Rodriguez, George
2015-10-12
A hallmark in the cuprate family of high-temperature superconductors is the nodal-antinodal dichotomy. In this regard, angle-resolved photoemission spectroscopy (ARPES) has proven especially powerful, providing band structure information directly in energy-momentum space. Time-resolved ARPES (trARPES) holds great promise of adding ultrafast temporal information, in an attempt to identify different interaction channels in the time domain. Previous studies of the cuprates using trARPES were handicapped by the low probing energy which significantly limits the accessible momentum space. Using 20.15eV, 12 fs pulses we show for the first time the evolution of quasiparticles in the antinodal region of Bi_{2}Sr_{2}CaCu_{2}O_{8+δ} and demonstrate that nonmonotonic relaxation dynamics dominates above a certain fluence threshold. The dynamics is heavily influenced by transient modification of the electron-phonon interaction and phase space restrictions, in severe contrast to the monotonic relaxation in the nodal and off-nodal regions.
Xu, Wenhu; Haule, Kristjan; Kotliar, Gabriel
2013-07-19
We investigate the transport properties of a correlated metal within dynamical mean-field theory. Canonical Fermi liquid behavior emerges only below a very low temperature scale T(FL). Surprisingly the quasiparticle scattering rate follows a quadratic temperature dependence up to much higher temperatures and crosses over to saturated behavior around a temperature scale T(sat). We identify these quasiparticles as constituents of the hidden Fermi liquid. The non-Fermi-liquid transport above T(FL), in particular the linear-in-T resistivity, is shown to be a result of a strongly temperature dependent band dispersion. We derive simple expressions for the resistivity, Hall angle, thermoelectric power and Nernst coefficient in terms of a temperature dependent renormalized band structure and the quasiparticle scattering rate. We discuss possible tests of the dynamical mean-field theory picture of transport using ac measurements. PMID:23909344
Xu, Wenhu; Haule, Kristjan; Kotliar, Gabriel
2013-07-19
We investigate the transport properties of a correlated metal within dynamical mean-field theory. Canonical Fermi liquid behavior emerges only below a very low temperature scale T(FL). Surprisingly the quasiparticle scattering rate follows a quadratic temperature dependence up to much higher temperatures and crosses over to saturated behavior around a temperature scale T(sat). We identify these quasiparticles as constituents of the hidden Fermi liquid. The non-Fermi-liquid transport above T(FL), in particular the linear-in-T resistivity, is shown to be a result of a strongly temperature dependent band dispersion. We derive simple expressions for the resistivity, Hall angle, thermoelectric power and Nernst coefficient in terms of a temperature dependent renormalized band structure and the quasiparticle scattering rate. We discuss possible tests of the dynamical mean-field theory picture of transport using ac measurements.
NASA Astrophysics Data System (ADS)
Novelli, Fabio; de Filippis, Giulio; Cataudella, Vittorio; Esposito, Martina; Vergara, Ignacio; Cilento, Federico; Sindici, Enrico; Amaricci, Adriano; Giannetti, Claudio; Prabhakaran, Dharmalingam; Wall, Simon; Perucchi, Andrea; Dal Conte, Stefano; Cerullo, Giulio; Capone, Massimo; Mishchenko, Andrey; Grüninger, Markus; Nagaosa, Naoto; Parmigiani, Fulvio; Fausti, Daniele
2014-10-01
The non-equilibrium approach to correlated electron systems is often based on the paradigm that different degrees of freedom interact on different timescales. In this context, photo-excitation is treated as an impulsive injection of electronic energy that is transferred to other degrees of freedom only at later times. Here, by studying the ultrafast dynamics of quasi-particles in an archetypal strongly correlated charge-transfer insulator (La2CuO4+δ), we show that the interaction between electrons and bosons manifests itself directly in the photo-excitation processes of a correlated material. With the aid of a general theoretical framework (Hubbard-Holstein Hamiltonian), we reveal that sub-gap excitation pilots the formation of itinerant quasi-particles, which are suddenly dressed by an ultrafast reaction of the bosonic field.
Quasiparticles in the pseudogap Phase of Underdoped Cuprate
Yang, K.; Yang, H; Johnson, P; Rice, T; Zhang, F
2009-01-01
Recent angle-resolved photoemission (Yang H.-B. et al., Nature, 456 (2008) 77) and scanning tunneling microscopy (Kohsaka Y. et al., Nature, 454 (2008) 1072) measurements on underdoped cuprates have yielded new spectroscopic information on quasiparticles in the pseudogap phase. New features of the normal state such as particle-hole asymmetry, maxima in the energy dispersion, and accompanying drops in the spectral weight of quasiparticles agree with the ansatz of Yang et al. for the single-particle propagator in the pseudogap phase. The coherent quasiparticle dispersion and reduced asymmetry in the tunneling density of states in the superconducting state can also be described by this propagator.
Quasiparticle-mediated spin Hall effect in a superconductor.
Wakamura, T; Akaike, H; Omori, Y; Niimi, Y; Takahashi, S; Fujimaki, A; Maekawa, S; Otani, Y
2015-07-01
In some materials the competition between superconductivity and magnetism brings about a variety of unique phenomena such as the coexistence of superconductivity and magnetism in heavy-fermion superconductors or spin-triplet supercurrent in ferromagnetic Josephson junctions. Recent observations of spin-charge separation in a lateral spin valve with a superconductor evidence that these remarkable properties are applicable to spintronics, although there are still few works exploring this possibility. Here, we report the experimental observation of the quasiparticle-mediated spin Hall effect in a superconductor, NbN. This compound exhibits the inverse spin Hall (ISH) effect even below the superconducting transition temperature. Surprisingly, the ISH signal increases by more than 2,000 times compared with that in the normal state with a decrease of the injected spin current. The effect disappears when the distance between the voltage probes becomes larger than the charge imbalance length, corroborating that the huge ISH signals measured are mediated by quasiparticles.
Fermionic q-deformation and its connection to thermal effective mass of a quasiparticle
NASA Astrophysics Data System (ADS)
Algin, Abdullah; Senay, Mustafa
2016-04-01
A fermionic deformation scheme is applied to a study on the low-temperature quantum statistical behavior of a quasifermion gas model with intermediate statistics. Such a model does not satisfy the Pauli exclusion principle, and its quantum statistical properties are based on a formalism of the fermionic q-calculus. For low temperatures, several thermostatistical functions of the model such as the chemical potential, the heat capacity, and the entropy are derived by means of a function of the model deformation parameter q. The effect of fermionic q-deformation on the low-temperature thermostatistical properties of the model are discussed in detail. Our results show that the present deformed (quasi)fermion model provides remarkable connections of the model deformation parameter q, first, with the thermal effective mass of a quasiparticle, and second, with the temperature parameter. Hence, it turns out that the model deformation parameter q has also a role controlling the strength of effective quasiparticle interactions in the model. Finally, we conclude that this work can be useful for understanding the details of interaction mechanism of fermions such as quasiparticle states emergent in the fractional quantum Hall effect.
Dynamical properties of the Watsonia asteroid family
NASA Astrophysics Data System (ADS)
Tsirvoulis, G.; Novakovic, B.; Knezevic, Z.; Cellino, A.
2014-07-01
Introduction: In recent years, a rare class of asteroids has been discovered [1], with its distinguishing characteristic being the anomalous polarimetric properties of its members. Named Barbarians, after (234) Barbara, the prototype of the class, these asteroids show negative polarization at unusually high phase-angles compared to normal asteroids. Motivated by the fact that some of the few discovered Barbarians seemed to be related to the Watsonia asteroid family, Cellino et al. [2] performed a search for more Barbarians among its members. A positive result of this search led to the conclusion that Watsonia is indeed an important repository of Barbarian asteroids. Based on these findings, we decided to analyze this family in detail. Basic information: According to available data, Watsonia is an L-type asteroid family, located in the middle of the main asteroid belt (2.68 < a_{p} < 2.82 au), with low to moderate orbital eccentricities (0.1 < e_{p} < 0.15) and relatively high inclinations (16.5^{o} < i_{p} < 18^{o}). Methodology: The first step in our study is to derive a reliable list of Watsonia family members. To that purpose, we first calculate the synthetic proper elements [3] of an extended catalogue including numbered, as well as multi and single opposition asteroids, in a wide region around the family. To this catalogue we apply the Hierarchical Clustering Method (HCM)[4] to determine the membership of the family, coinciding with the requirement that all confirmed neighboring Barbarians are included (see figure). To detect potential interlopers and refine the membership list, additional data such as the SDSS colors and WISE albedos are used. Moreover, we identify all relevant resonances and analyze the dynamical characteristics of the region occupied by the family. Then we estimate the age of the family, and finally, we perform numerical integrations of test particles to investigate possible dynamical links to other known Barbarians and to the near
Spin-flip scattering of critical quasiparticles and the phase diagram of YbRh2Si2
NASA Astrophysics Data System (ADS)
Wölfle, Peter; Abrahams, Elihu
2015-10-01
Several observed transport and thermodynamic properties of the heavy-fermion compound YbRh2Si2 in the quantum critical regime are unusual and suggest that the fermionic quasiparticles are critical, characterized by a scale-dependent diverging effective mass. A theory based on the concept of critical quasiparticles scattering off antiferromagnetic spin fluctuations in a strong-coupling regime has been shown to successfully explain the unusual existing data and to predict a number of so far unobserved properties. In this paper, we point out a new feature of a magnetic field-tuned quantum critical point of a heavy-fermion metal: anomalies in the transport and thermodynamic properties caused by the freezing out of spin-flip scattering of critical quasiparticles and the scattering off collective spin excitations. We show a steplike behavior as a function of magnetic field of, e.g., the Hall coefficient and magnetoresistivity results, which accounts quantitatively for the observed behavior of these quantities. That behavior has been described as a crossover line T*(H ) in the T -H phase diagram of YbRh2Si2 . Whereas some authors have interpreted this observation as signaling the breakdown of Kondo screening and an associated abrupt change of the Fermi surface, our results suggest that the T* line may be quantitatively understood within the picture of robust critical quasiparticles.
'Cosmological' quasiparticle production in harmonically trapped superfluid gases
Fedichev, Petr O.; Fischer, Uwe R.
2004-03-01
We show that a variety of cosmologically motivated effective quasiparticle space-times can be produced in harmonically trapped superfluid Bose and Fermi gases. We study the analog of cosmological particle production in these effective space-times, induced by trapping potentials and coupling constants possessing an arbitrary time dependence. The WKB probabilities for phonon creation from the superfluid vacuum are calculated, and an experimental procedure to detect quasiparticle production by measuring density-density correlation functions is proposed.
One-quasiparticle states in odd-Z heavy nuclei
Adamian, G. G.; Antonenko, N. V.; Kuklin, S. N.; Scheid, W.
2010-11-15
The isotopic dependencies of one-quasiparticle states in Es and Md are treated. In {sup 253,255}Lr, the energies of the lowest one-quasiproton states are calculated. The one-quasiparticle isomer states are revealed in the nuclei of an {alpha}-decay chain starting from {sup 269}Rg. The {alpha} decays from some isomer states are predicted. The population of isomer states in the complete fusion reactions is discussed.
Shooting quasiparticles from Andreev bound states in a superconducting constriction
Riwar, R.-P.; Houzet, M.; Meyer, J. S.; Nazarov, Y. V.
2014-12-15
A few-channel superconducting constriction provides a set of discrete Andreev bound states that may be populated with quasiparticles. Motivated by recent experimental research, we study the processes in an a.c. driven constriction whereby a quasiparticle is promoted to the delocalized states outside the superconducting gap and flies away. We distinguish two processes of this kind. In the process of ionization, a quasiparticle present in the Andreev bound state is transferred to the delocalized states leaving the constriction. The refill process involves two quasiparticles: one flies away while another one appears in the Andreev bound state. We notice an interesting asymmetry of these processes. The electron-like quasiparticles are predominantly emitted to one side of the constriction while the hole-like ones are emitted to the other side. This produces a charge imbalance of accumulated quasiparticles, that is opposite on opposite sides of the junction. The imbalance may be detected with a tunnel contact to a normal metal lead.
Nodal Quasiparticle in Pseudogapped Colossal Magnetoresistive Manganites
Mannella, N.
2010-06-02
A characteristic feature of the copper oxide high-temperature superconductors is the dichotomy between the electronic excitations along the nodal (diagonal) and antinodal (parallel to the Cu-O bonds) directions in momentum space, generally assumed to be linked to the d-wave symmetry of the superconducting state. Angle-resolved photoemission measurements in the superconducting state have revealed a quasiparticle spectrum with a d-wave gap structure that exhibits a maximum along the antinodal direction and vanishes along the nodal direction. Subsequent measurements have shown that, at low doping levels, this gap structure persists even in the high-temperature metallic state, although the nodal points of the superconducting state spread out in finite Fermi arcs. This is the so-called pseudogap phase, and it has been assumed that it is closely linked to the superconducting state, either by assigning it to fluctuating superconductivity or by invoking orders which are natural competitors of d-wave superconductors. Here we report experimental evidence that a very similar pseudogap state with a nodal-antinodal dichotomous character exists in a system that is markedly different from a superconductor: the ferromagnetic metallic groundstate of the colossal magnetoresistive bilayer manganite La{sub 1.2}Sr{sub 1.8}Mn{sub 2}O{sub 7}. Our findings therefore cast doubt on the assumption that the pseudogap state in the copper oxides and the nodal-antinodal dichotomy are hallmarks of the superconductivity state.
QCD critical point in a quasiparticle model
Srivastava, P. K.; Tiwari, S. K.; Singh, C. P.
2010-07-01
Recent theoretical investigations have unveiled a rich structure in the quantum chromodynamics phase diagram, which consists of quark-gluon plasma and the hadronic phases but also supports the existence of a crossover transition ending at a critical end point (CEP). We find a too large variation in the determination of the coordinates of the CEP in the temperature (T) baryon chemical potential ({mu}{sub B}) plane; and, therefore, its identification in the current heavy-ion experiments becomes debatable. Here we use an equation of state for a deconfined quark-gluon plasma using a thermodynamically-consistent quasiparticle model involving noninteracting quarks and gluons having thermal masses. We further use a thermodynamically-consistent excluded-volume model for the hadron gas, which was recently proposed by us. Using these equations of state, a first-order deconfining phase transition is constructed using Gibbs's criteria. This leads to an interesting finding that the phase transition line ends at a critical end point (CEP) beyond which a crossover region exists. Using our thermal hadron gas model, we obtain a chemical freeze out curve, and we find that the CEP lies in close proximity to this curve as proposed by some authors. The coordinates of CEP are found to lie within the reach of Relativistic heavy-ion collider experiment.
Quasiparticle Level Alignment for Photocatalytic Interfaces
Migani, Annapaola; Mowbray, Duncan J.; Zhao, Jin; Petek, Hrvoje; Rubio, Angel
2014-05-13
Electronic level alignment at the interface between an adsorbed molecular layer and a semiconducting substrate determines the activity and efficiency of many photocatalytic materials. Standard density functional theory (DFT)-based methods have proven unable to provide a quantitative description of this level alignment. This requires a proper treatment of the anisotropic screening, necessitating the use of quasiparticle (QP) techniques. However, the computational complexity of QP algorithms has meant a quantitative description of interfacial levels has remained elusive. We provide a systematic study of a prototypical interface, bare and methanol-covered rutile TiO2(110) surfaces, to determine the type of many-body theory required to obtain an accurate description of the level alignment. This is accomplished via a direct comparison with metastable impact electron spectroscopy (MIES), ultraviolet photoelectron spectroscopy (UPS), and two-photon photoemission (2PP) spectroscopy. We consider GGA DFT, hybrid DFT, and G0W0, scQPGW1, scQPGW0, and scQPGW QP calculations. Our results demonstrate that G0W0, or our recently introduced scQPGW1 approach, are required to obtain the correct alignment of both the highest occupied and lowest unoccupied interfacial molecular levels (HOMO/LUMO). These calculations set a new standard in the interpretation of electronic structure probe experiments of complex organic molecule/semiconductor interfaces.
Quantum logic gates from Dirac quasiparticles
NASA Astrophysics Data System (ADS)
Marino, E. C.; Brozeguini, J. C.
2015-03-01
We show that one of the fundamental operations of topological quantum computation, namely the non-Abelian braiding of identical particles, can be physically realized in a general system of Dirac quasiparticles in 1 + 1D. Our method is based on the study of the analytic structure of the different Euclidean correlation functions of Dirac fields, which are conveniently expressed as functions of a complex variable. When the Dirac field is an (Abelian) anyon with statistics parameter s (2s not an integer), we show that the associated Majorana states of such a field present non-Abelian statistics. The explicit form of the unitary, non-commuting (monodromy) matrices generated upon braiding is derived as a function of s and is shown to satisfy the Yang-Baxter algebra. For the special case of s = 1/4, we show that the braiding matrices become the logic gates NOT, CNOT,… required in the algorithms of universal quantum computation. We suggest that maybe polyacetylene, alternately doped with alkali and halogen atoms, is a potential candidate for a physical material realization of the system studied here.
Quasiparticle Representation of Coherent Nonlinear Optical Signals of Multiexcitons
NASA Astrophysics Data System (ADS)
Fingerhut, Benjamin; Bennet, Kochise; Roslyak, Oleksiy; Mukamel, Shaul
2013-03-01
Elementary excitations of many-Fermion systems can be described within the quasiparticle approach which is widely used in the calculation of transport and optical properties of metals, semiconductors, molecular aggregates and strongly correlated quantum materials. The excitations are then viewed as independent harmonic oscillators where the many-body interactions between the oscillators are mapped into anharmonicities. We present a Green's function approach based on coboson algebra for calculating nonlinear optical signals and apply it onwards the study of two and three exciton states. The method only requires the diagonalization of the single exciton manifold and avoids equations of motion of multi-exciton manifolds. Using coboson algebra many body effects are recast in terms of tetradic exciton-exciton interactions: Coulomb scattering and Pauli exchange. The physical space of Fermions is recovered by singular-value decomposition of the over-complete coboson basis set. The approach is used to calculate third and fifth order quantum coherence optical signals that directly probe correlations in two- and three exciton states and their projections on the two and single exciton manifold.
NASA Astrophysics Data System (ADS)
Bäppler, Stefanie A.; Plasser, Felix; Wormit, Michael; Dreuw, Andreas
2014-11-01
Exciton sizes and electron-hole binding energies, which are central properties of excited states in extended systems and crucial to the design of modern electronic devices, are readily defined within a quasiparticle framework but are quite challenging to understand in the molecular-orbital picture. The intent of this work is to bridge this gap by providing a general way of extracting the exciton wave function out of a many-body wave function obtained by a quantum chemical excited-state computation. This methodology, which is based on the one-particle transition density matrix, is implemented within the ab initio algebraic diagrammatic construction scheme for the polarization propagator and specifically the evaluation of exciton sizes, i.e., dynamic charge separation distances, is considered. A number of examples are presented. For stacked dimers it is shown that the exciton size for charge separated states corresponds to the intermolecular separation, while it only depends on the monomer size for locally excited states or Frenkel excitons. In the case of conjugated organic polymers, the tool is applied to analyze exciton structure and dynamic charge separation. Furthermore, it is discussed how the methodology may be used for the construction of a charge-transfer diagnostic for time-dependent density-functional theory.
Properties of dynamically compacted WIPP salt
Brodsky, N.S.; Hansen, F.D.; Pfeifle, T.W.
1996-07-01
Dynamic compaction of mine-run salt is being investigated for the Waste Isolation Pilot Plant (WIPP), where compacted salt is being considered for repository sealing applications. One large-scale and two intermediate-scale dynamic compaction demonstrations were conducted. Initial fractional densities of the compacted salt range form 0.85 to 0.90, and permeabilities vary. Dynamically-compacted specimens were further consolidated in the laboratory by application of hydrostatic pressure. Permeability as a function of density was determined, and consolidation microprocesses were studied. Experimental results, in conjunction with modeling results, indicate that the compacted salt will function as a viable seal material.
Model for nodal quasiparticle scattering in a disordered vortex lattice
NASA Astrophysics Data System (ADS)
Maltseva, Marianna; Coleman, P.
2009-10-01
Recent scanning-tunneling experiments on Ca2-xNaxCuO2Cl2 by Hanaguri [Science 323, 923 (2009)] observe field-dependent quasiparticle interference effects which are sensitive to the sign of the d -wave order parameter. Their analysis of spatial fluctuations in the local density of states shows that there is a selective enhancement of quasiparticle scattering events that preserve the gap sign and a selective depression of the quasiparticle scattering events that reverse the gap sign. We introduce a model which accounts for this phenomenon as a consequence of vortex pinning to impurities. Each pinned vortex embeds several impurities in its core. The observations of recent experiments can be accounted for by assuming that the scattering potentials of the impurities inside the vortex cores acquire an additional resonant or Andreev scattering component, both of which induce gap sign preserving scattering events.
Quasiparticle energies, excitonic effects, and dielectric screening in transparent conducting oxides
NASA Astrophysics Data System (ADS)
Schleife, André
Using the power of high-performance super computers, computational materials scientists nowadays employ highly accurate quantum-mechanical approaches to reliably predict materials properties. In particular, many-body perturbation theory is an excellent framework for performing theoretical spectroscopy on novel materials including transparent conducting oxides, since this framework accurately describes quasiparticle and excitonic effects.We recently used hybrid exchange-correlation functionals and an efficient implementation of the Bethe-Salpeter approach to investigate several important transparent conducting oxides. Despite their exceptional potential for applications in photovoltaics and optoelectronics their optical properties oftentimes remain poorly understood: Our calculations explain the optical spectrum of bixbyite indium oxide over a very large photon energy range, which allows us to discuss the importance of quasiparticle and excitonic effects at low photon energies around the absorption onset, but also for excitations up to 40 eV. We show that in this regime the energy dependence of the electronic self energy cannot be neglected. Furthermore, we investigated the influence of excitonic effects on optical absorption for lanthanum-aluminum oxide and hafnium oxide. Their complicated conduction band structures require an accurate description of quasiparticle energies and we find that for these strongly polar materials, a contribution of the lattice polarizability to dielectric screening needs to be taken into account. We discuss how this affects the electron-hole interaction and find a strong influence on excitonic effects.The deep understanding of electronic excitations that can be obtained using these modern first-principles techniques, eventually will allow for computational materials design, e.g. of band gaps, densities of states, and optical properties of transparent conducting oxides and other materials with societally important applications.
Deformations and Quasiparticle Spectra of Nuclei in the Nobelium Region
NASA Astrophysics Data System (ADS)
Shi, Yue; Dobaczewski, J.; Greenlees, P. T.; Toivanen, J.; Toivanen, P.
2014-09-01
We have performed self-consistent Skyrme Hartree-Fock-Bogolyubov calculations for nuclei close to 254No. Self-consistent deformations, including β2,4,6,8 as functions of the rotational frequency, were determined for even-even nuclei 246,248,250Fm, 252,254No, and 256Rf. The quasiparticle spectra for N = 151 isotones and Z = 99 isotopes were calculated and compared with experimental data and the results of Woods-Saxon calculations. We found that our calculations give high-order deformations similar to those obtained for the Woods-Saxon potential, and that the experimental quasiparticle energies are reasonably well reproduced.
Landau's quasiparticle mapping: Fermi liquid approach and Luttinger liquid behavior.
Heidbrink, Caspar P; Uhrig, Götz S
2002-04-01
A continuous unitary transformation is introduced which realizes Landau's mapping of the elementary excitations (quasiparticles) of an interacting Fermi liquid system to those of the system without interaction. The conservation of the number of quasiparticles is important. The transformation is performed numerically for a one-dimensional system, i.e., the worst case for a Fermi liquid approach. Yet evidence for Luttinger liquid behavior is found. Such an approach may open a route to a unified description of Fermi and Luttinger liquids on all energy scales.
Light quasiparticles dominate electronic transport in molecular crystal field-effect transistors
Li, Z. Q.; Podzorov, V.; Sai, N.; Martin, Michael C.; Gershenson, M. E.; Di Ventra, M.; Basov, D. N.
2007-03-01
We report on an infrared spectroscopy study of mobile holes in the accumulation layer of organic field-effect transistors based on rubrene single crystals. Our data indicate that both transport and infrared properties of these transistors at room temperature are governed by light quasiparticles in molecular orbital bands with the effective masses m[small star, filled]comparable to free electron mass. Furthermore, the m[small star, filled]values inferred from our experiments are in agreement with those determined from band structure calculations. These findings reveal no evidence for prominent polaronic effects, which is at variance with the common beliefs of polaron formation in molecular solids.
Light quasiparticles dominate electronic transport in molecularcrystal field-effect transistors
Li, Z.Q.; Podzorov, V.; Sai, N.; Martin, M.C.; Gershenson, M.E.; Di Ventra, M.; Basov, D.N.
2007-04-30
We report on an infrared spectroscopy study of mobile holesin the accumulation layer of organic field effect transistors based onrubrene single crystals. Our data indicate that both transport andinfrared properties of these transistors at room temperature are governedby light quasiparticles in molecular orbital bands with the effectivemasses m* comparable to free electron mass. Furthermore, the m* valuesinferred from our experiments are in agreement with those determined fromband structure calculations. These findings reveal no evidence forprominent polaronic effects, which is at variance with the common beliefsof polaron formation in molecular solids.
Kondo physics from quasiparticle poisoning in Majorana devices
NASA Astrophysics Data System (ADS)
Plugge, S.; Zazunov, A.; Eriksson, E.; Tsvelik, A. M.; Egger, R.
2016-03-01
We present a theoretical analysis of quasiparticle poisoning in Coulomb-blockaded Majorana fermion systems tunnel-coupled to normal-conducting leads. Taking into account finite-energy quasiparticles, we derive the effective low-energy theory and present a renormalization group analysis. We find qualitatively new effects when a quasiparticle state with very low energy is localized near a tunnel contact. For M =2 attached leads, such "dangerous" quasiparticle poisoning processes cause a spin S =1 /2 single-channel Kondo effect, which can be detected through a characteristic zero-bias anomaly conductance peak in all Coulomb blockade valleys. For more than two attached leads, the topological Kondo effect of the unpoisoned system becomes unstable. A strong-coupling bosonization analysis indicates that at low energy the poisoned lead is effectively decoupled and hence, for M >3 , the topological Kondo fixed point re-emerges, though now it involves only M -1 leads. As a consequence, for M =3 , the low-energy fixed point becomes trivial corresponding to decoupled leads.
Kondo physics from quasiparticle poisoning in Majorana devices
Plugge, S.; Tsvelik, A. M.; Zazunov, A.; Eriksson, E.; Egger, R.
2016-03-24
Here, we present a theoretical analysis of quasiparticle poisoning in Coulomb-blockaded Majorana fermion systems tunnel-coupled to normal-conducting leads. Taking into account finite-energy quasiparticles, we derive the effective low-energy theory and present a renormalization group analysis. We find qualitatively new effects when a quasiparticle state with very low energy is localized near a tunnel contact. For M = 2 attached leads, such “dangerous” quasiparticle poisoning processes cause a spin S = 1/2 single-channel Kondo effect, which can be detected through a characteristic zero-bias anomaly conductance peak in all Coulomb blockade valleys. For more than two attached leads, the topological Kondo effectmore » of the unpoisoned system becomes unstable. A strong-coupling bosonization analysis indicates that at low energy the poisoned lead is effectively decoupled and hence, for M > 3, the topological Kondo fixed point re-emerges, though now it involves only M–1 leads. As a consequence, for M = 3, the low-energy fixed point becomes trivial corresponding to decoupled leads.« less
Optical techniques for determining dynamic material properties
Paisley, D.L.; Stahl, D.B.
1996-12-31
Miniature plates are laser-launched with a 10-Joule Nd:YAG for one-dimensional (1-D) impacts on to target materials much like gas gun experiments and explosive plane wave plate launch. By making the experiments small, flyer plates (3 mm diameter x 50 micron thick) and targets (10 mm diameter x 200 micron thick), 1-D impact experiments can be performed in a standard laser-optical laboratory with minimum confinement and collateral damage. The laser-launched plates do not require the traditional sabot on gas guns nor the explosives needed for explosive planewave lenses, and as a result are much more amenable to a wide variety of materials and applications. Because of the small size very high pressure gradients can be generated with relative ease. The high pressure gradients result in very high strains and strain rates that are not easily generated by other experimental methods. The small size and short shock duration (1 - 20 ns) are ideal for dynamically measuring bond strengths of micron-thick coatings. Experimental techniques, equipment, and dynamic material results are reported.
NASA Astrophysics Data System (ADS)
Chernyshev, Vsevolod L.; Tolchennikov, Anton A.; Shafarevich, Andrei I.
2016-09-01
We review our recent results concerning the propagation of "quasi-particles" in hybrid spaces — topological spaces obtained from graphs via replacing their vertices by Riemannian manifolds. Although the problem is purely classical, it is initiated by the quantum one, namely, by the Cauchy problem for the time-dependent Schrödinger equation with localized initial data.We describe connections between the behavior of quasi-particles with the properties of the corresponding geodesic flows. We also describe connections of our problem with various problems in analytic number theory.
NASA Astrophysics Data System (ADS)
Zhang, ZhenHua
2016-07-01
The high-spin rotational properties of two-quasiparticle bands in the doubly-odd 166Ta are analyzed using the cranked shell model with pairing correlations treated by a particle-number conserving method, in which the blocking effects are taken into account exactly. The experimental moments of inertia and alignments and their variations with the rotational frequency hω are reproduced very well by the particle-number conserving calculations, which provides a reliable support to the configuration assignments in previous works for these bands. The backbendings in these two-quasiparticle bands are analyzed by the calculated occupation probabilities and the contributions of each orbital to the total angular momentum alignments. The moments of inertia and alignments for the Gallagher-Moszkowski partners of these observed two-quasiparticle rotational bands are also predicted.
Dynamic mechanical properties of an inlay composite.
Dionysopoulos, P; Watts, D C
1989-06-01
A visible light-cured composite resin (Brilliant DI) has been studied over a wide range of temperature and frequency by a dynamic mechanical flexural method. The derived data of logarithmic modulus and loss tangent (tan delta) show considerable changes following a secondary-cure process applied to the material. This involved the application of heat and intense light with temperatures rising to 120 degrees C in 7 min. Following this oven-cure the resin phase exhibited enhanced stiffness with the activation-energy barrier for molecular motion at the glass-transition rising from 220 to 291 kJ/mol. This study clarifies the nature and extent of the internal molecular changes which may be produced in the fabrication of a composite inlay.
Dynamic and rheological properties of soft biological cell suspensions
Yazdani, Alireza; Li, Xuejin
2016-01-01
Quantifying dynamic and rheological properties of suspensions of soft biological particles such as vesicles, capsules, and red blood cells (RBCs) is fundamentally important in computational biology and biomedical engineering. In this review, recent studies on dynamic and rheological behavior of soft biological cell suspensions by computer simulations are presented, considering both unbounded and confined shear flow. Furthermore, the hemodynamic and hemorheological characteristics of RBCs in diseases such as malaria and sickle cell anemia are highlighted. PMID:27540271
Dynamics of quasiparticles in graphene under intense circularly polarized light
NASA Astrophysics Data System (ADS)
Yudin, Dmitry; Eriksson, Olle; Katsnelson, Mikhail I.
2015-02-01
A monolayer of graphene irradiated with circularly polarized light suggests a unique platform for surface electromagnetic wave (plasmon-polariton) manipulation. In fact, the time periodicity of the Hamiltonian leads to a geometric Aharonov-Anandan phase and results in a photovoltaic Hall effect in graphene, creating off-diagonal components of the conductivity tensor. The latter drastically changes the dispersion relation of surface plasmon-polaritons, leading to hybrid wave generation. In this paper we present a systematic and self-contained analysis of the hybrid surface waves obtained from Maxwell equations based on a microscopic formula for the conductivity. We consider a practical example of graphene sandwiched between two dielectric media and show that in the one-photon approximation there is formation of propagating hybrid surface waves. From this analysis emerges the possibility of a reliable experimental realization to study Zitterbewegung of charge carriers of graphene.
Dynamical properties of water-methanol solutions.
Mallamace, Francesco; Corsaro, Carmelo; Mallamace, Domenico; Vasi, Cirino; Vasi, Sebastiano; Stanley, H Eugene
2016-02-14
We study the relaxation times tα in the water-methanol system. We examine new data and data from the literature in the large temperature range 163 < T < 335 K obtained using different experimental techniques and focus on how tα affects the hydrogen bond structure of the system and the hydrophobicity of the alcohol methyl group. We examine the relaxation times at a fixed temperature as a function of the water molar fraction XW and observe two opposite behaviors in their curvature when the system moves from high to low T regimes. This behavior differs from that of an ideal solution in that it has excess values located at different molar fractions (XW = 0.5 for high T and 0.75 in the deep supercooled regime). We analyze the data and find that above a crossover temperature T ∼ 223 K, hydrophobicity plays a significant role and below it the water tetrahedral network dominates. This temperature is coincident with the fragile-to-strong dynamical crossover observed in confined water and supports the liquid-liquid phase transition hypothesis. At the same time, the reported data suggest that this crossover temperature (identified as the Widom line temperature) also depends on the alcohol concentration.
OPTICAL AND DYNAMIC PROPERTIES OF UNDOPED AND DOPED SEMICONDUCTOR NANOSTRUCTURES
Grant, C D; Zhang, J Z
2007-09-28
This chapter provides an overview of some recent research activities on the study of optical and dynamic properties of semiconductor nanomaterials. The emphasis is on unique aspects of these properties in nanostructures as compared to bulk materials. Linear, including absorption and luminescence, and nonlinear optical as well as dynamic properties of semiconductor nanoparticles are discussed with focus on their dependence on particle size, shape, and surface characteristics. Both doped and undoped semiconductor nanomaterials are highlighted and contrasted to illustrate the use of doping to effectively alter and probe nanomaterial properties. Some emerging applications of optical nanomaterials are discussed towards the end of the chapter, including solar energy conversion, optical sensing of chemicals and biochemicals, solid state lighting, photocatalysis, and photoelectrochemistry.
Effect of spin fluctuations on quasiparticles in simple metals
NASA Astrophysics Data System (ADS)
Lischner, Johannes; Bazhirov, Timur; MacDonald, Allan; Cohen, Marvin; Louie, Steven
2014-03-01
We present a first-principles theory for quasiparticle excitations in condensed matter systems that includes their interaction with spin fluctuations. We apply this theory to sodium and lithium. Despite several previous studies, the importance of spin fluctuations in these materials and, in particular, their effect on the occupied band width remains unclear. We show that the coupling to spin fluctuations does not significantly change the occupied band width, but gives an important contribution to the quasiparticle lifetime. To obtain quantitative agreement with experiment for the occupied band width, we find that it is necessary to include vertex corrections beyond the random-phase approximation in the screening by charge fluctuations. S. G. L. acknowledges support by a Simons Foundation Fellowship in Theoretical Physics. This work was supported by NSF Grant No. DMR10-1006184 and by DOE Grant No. DE-AC02-05CH11231.
Quasiparticle scattering interference in the renormalized Hubbard model
NASA Astrophysics Data System (ADS)
Wang, Shu-Hua; Zhao, Huai-Song; Yuan, Feng
2015-02-01
In this paper, we study the quasiparticle scattering interference phenomenon in the presence of a single impurity within the renormalized Hubbard model. By calculating the energy and momentum dependence of the Fourier-transformed local density of states in the full Brillouin zone, we can qualitatively describe the main features of the quasiparticle scattering interference phenomenon in cuprate superconductors using a single point-like impurity. In particular, we show that with increasing energy, the position of the peak along the nodal ([0, 0] → [ π, π]) direction moves steadily to a large momentum region, while the position of the peak along the antinodal ([0, 0] → [ π, 0]) direction moves toward the center of the Brillouin zone.
Quasiparticle spin resonance and coherence in superconducting aluminium
Quay, C. H. L.; Weideneder, M.; Chiffaudel, Y.; Strunk, C.; Aprili, M.
2015-01-01
Conventional superconductors were long thought to be spin inert; however, there is now increasing interest in both (the manipulation of) the internal spin structure of the ground-state condensate, as well as recently observed long-lived, spin-polarized excitations (quasiparticles). We demonstrate spin resonance in the quasiparticle population of a mesoscopic superconductor (aluminium) using novel on-chip microwave detection techniques. The spin decoherence time obtained (∼100 ps), and its dependence on the sample thickness are consistent with Elliott–Yafet spin–orbit scattering as the main decoherence mechanism. The striking divergence between the spin coherence time and the previously measured spin imbalance relaxation time (∼10 ns) suggests that the latter is limited instead by inelastic processes. This work stakes out new ground for the nascent field of spin-based electronics with superconductors or superconducting spintronics. PMID:26497744
Quasi-Particle Self-Consistent GW for Molecules.
Kaplan, F; Harding, M E; Seiler, C; Weigend, F; Evers, F; van Setten, M J
2016-06-14
We present the formalism and implementation of quasi-particle self-consistent GW (qsGW) and eigenvalue only quasi-particle self-consistent GW (evGW) adapted to standard quantum chemistry packages. Our implementation is benchmarked against high-level quantum chemistry computations (coupled-cluster theory) and experimental results using a representative set of molecules. Furthermore, we compare the qsGW approach for five molecules relevant for organic photovoltaics to self-consistent GW results (scGW) and analyze the effects of the self-consistency on the ground state density by comparing calculated dipole moments to their experimental values. We show that qsGW makes a significant improvement over conventional G0W0 and that partially self-consistent flavors (in particular evGW) can be excellent alternatives. PMID:27168352
Quasi-particle corrections to the LSDA+U electronic structure of solid bcc hydrogen
NASA Astrophysics Data System (ADS)
Kioupakis, Emmanouil
2005-03-01
Quasi-particle calculations within the GW approximation usually start with the LDA electronic structure as mean field solution, which works well for moderately correlated materials. For strongly correlated systems, such as the transition metal oxides, LSDA can give qualitatively wrong ground states, making any further improvement difficult. By starting with the LSDA+U mean field results in the GW approximation calculation of the electron self-energy, we expect to have a better understanding of the quasi-particle properties in these systems. We employ this approach in the study of solid hydrogen, a model system for which previous results exist in the literature. This will test the applicability of the technique to more realistic systems. This work was supported by National Science Foundation Grant No. DMR04-39768 and by the Director, Office of Science, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering, U.S. Department of Energy under Contract No. DE-AC03-76SF00098. Computational resources have been provided by NSF at the National Partnership for Advanced Computational Infrastructure (NPACI) and DOE at the National Energy Research Scientific Computing Center (NERSC)
Quasiparticle-random-phase approximation treatment of the transverse wobbling mode reconsidered
NASA Astrophysics Data System (ADS)
Frauendorf, S.; Dönau, F.
2015-12-01
The quasiparticle-random-phase approximation is used to study the properties of the wobbling bands in 163Lu. Assuming that the wobbling mode represents pure isoscalar orientation oscillations results in too low wobbling frequencies and transition probabilities between the one- and zero-phonon wobbling bands that are strongly collective but yet too weak for B (E2 ) out and too strong for B (M1 ) out . The inclusion of an LL interaction, which couples the wobbling mode to the scissors mode, generates the right upshift of the wobbling frequencies and the right suppression of the B (M1 ) out values toward the experimental values, but does not change the B (E2 ) out values. In analogy to the quenching of low-energy E 1 transition by coupling to the isovector giant dipole resonance, a general reduction of the M 1 transitions between quasiparticle configurations caused by coupling to the scissors mode is suggested. The small B (E2 ) out values are related to small triaxiality of the density distribution, which is found by all mean field calculations for the triaxial strongly deformed nuclei in the mass 160 region.
The rate of quasiparticle recombination probes the onset of coherence in cuprate superconductors.
Hinton, J P; Thewalt, E; Alpichshev, Z; Mahmood, F; Koralek, J D; Chan, M K; Veit, M J; Dorow, C J; Barišić, N; Kemper, A F; Bonn, D A; Hardy, W N; Liang, Ruixing; Gedik, N; Greven, M; Lanzara, A; Orenstein, J
2016-01-01
In the underdoped copper-oxides, high-temperature superconductivity condenses from a nonconventional metallic "pseudogap" phase that exhibits a variety of non-Fermi liquid properties. Recently, it has become clear that a charge density wave (CDW) phase exists within the pseudogap regime. This CDW coexists and competes with superconductivity (SC) below the transition temperature Tc, suggesting that these two orders are intimately related. Here we show that the condensation of the superfluid from this unconventional precursor is reflected in deviations from the predictions of BSC theory regarding the recombination rate of quasiparticles. We report a detailed investigation of the quasiparticle (QP) recombination lifetime, τqp, as a function of temperature and magnetic field in underdoped HgBa2CuO(4+δ) (Hg-1201) and YBa2Cu3O(6+x) (YBCO) single crystals by ultrafast time-resolved reflectivity. We find that τqp(T) exhibits a local maximum in a small temperature window near Tc that is prominent in underdoped samples with coexisting charge order and vanishes with application of a small magnetic field. We explain this unusual, non-BCS behavior by positing that Tc marks a transition from phase-fluctuating SC/CDW composite order above to a SC/CDW condensate below. Our results suggest that the superfluid in underdoped cuprates is a condensate of coherently-mixed particle-particle and particle-hole pairs. PMID:27071712
The rate of quasiparticle recombination probes the onset of coherence in cuprate superconductors
NASA Astrophysics Data System (ADS)
Hinton, J. P.; Thewalt, E.; Alpichshev, Z.; Mahmood, F.; Koralek, J. D.; Chan, M. K.; Veit, M. J.; Dorow, C. J.; Barišić, N.; Kemper, A. F.; Bonn, D. A.; Hardy, W. N.; Liang, Ruixing; Gedik, N.; Greven, M.; Lanzara, A.; Orenstein, J.
2016-04-01
In the underdoped copper-oxides, high-temperature superconductivity condenses from a nonconventional metallic ”pseudogap” phase that exhibits a variety of non-Fermi liquid properties. Recently, it has become clear that a charge density wave (CDW) phase exists within the pseudogap regime. This CDW coexists and competes with superconductivity (SC) below the transition temperature Tc, suggesting that these two orders are intimately related. Here we show that the condensation of the superfluid from this unconventional precursor is reflected in deviations from the predictions of BSC theory regarding the recombination rate of quasiparticles. We report a detailed investigation of the quasiparticle (QP) recombination lifetime, τqp, as a function of temperature and magnetic field in underdoped HgBa2CuO4+δ (Hg-1201) and YBa2Cu3O6+x (YBCO) single crystals by ultrafast time-resolved reflectivity. We find that τqp(T ) exhibits a local maximum in a small temperature window near Tc that is prominent in underdoped samples with coexisting charge order and vanishes with application of a small magnetic field. We explain this unusual, non-BCS behavior by positing that Tc marks a transition from phase-fluctuating SC/CDW composite order above to a SC/CDW condensate below. Our results suggest that the superfluid in underdoped cuprates is a condensate of coherently-mixed particle-particle and particle-hole pairs.
The rate of quasiparticle recombination probes the onset of coherence in cuprate superconductors
Hinton, J. P.; Thewalt, E.; Alpichshev, Z.; Mahmood, F.; Koralek, J. D.; Chan, M. K.; Veit, M. J.; Dorow, C. J.; Barisic, N.; Kemper, A. F.; et al
2016-04-13
In the underdoped copper-oxides, high-temperature superconductivity condenses from a nonconventional metallic ”pseudogap” phase that exhibits a variety of non-Fermi liquid properties. Recently, it has become clear that a charge density wave (CDW) phase exists within the pseudogap regime. This CDW coexists and competes with superconductivity (SC) below the transition temperature Tc, suggesting that these two orders are intimately related. Here we show that the condensation of the superfluid from this unconventional precursor is reflected in deviations from the predictions of BSC theory regarding the recombination rate of quasiparticles. We report a detailed investigation of the quasiparticle (QP) recombination lifetime, τqp,more » as a function of temperature and magnetic field in underdoped HgBa2CuO4+δ (Hg-1201) and YBa2Cu3O6+x (YBCO) single crystals by ultrafast time-resolved reflectivity. We find that τqp(T) exhibits a local maximum in a small temperature window near Tc that is prominent in underdoped samples with coexisting charge order and vanishes with application of a small magnetic field. We explain this unusual, non-BCS behavior by positing that Tc marks a transition from phase-fluctuating SC/CDW composite order above to a SC/CDW condensate below. Lastly, our results suggest that the superfluid in underdoped cuprates is a condensate of coherently-mixed particle-particle and particle-hole pairs.« less
A Plane-Wave Implementation of Quasiparticle Self-Consistent GW (QSGW)
NASA Astrophysics Data System (ADS)
Vigil Currey, Derek; Deslippe, Jack; Louie, Steven G.
2011-03-01
The use of GW techniques in calculating the quasiparticle properties of certain classes of materials, e.g. complex oxides, is sometimes hindered by the poor mean-field starting point that density functional theory (DFT) within standard Kohn-Sham implementations provides. There has been considerable effort in the community to improve upon the mean-field starting point for a broad range of materials. A recently proposed method, the quasiparticle self-consistent GW (QSGW) method, employs a process in which a mean-field exchange-correlation potential is approximated from and updated self-consistently using the self-energy operator from previous iteration GW calculations. We present an implementation of this method in a plane-wave basis, and discuss its accuracy, computational cost, and physical implications for a variety of semiconducting materials. This work was supported by NSF Grant No. DMR10-1006184 and U.S. DOE Contract No. DE-AC02-05CH11231. Computational resources were provided by NERSC. Derek Vigil Currey acknowledges funding from UC-Berkeley through the Chancellor's Fellowship.
Loss of nodal quasiparticle integrity in underdoped YBa2Cu3O6+x
NASA Astrophysics Data System (ADS)
Fournier, D.; Levy, G.; Pennec, Y.; McChesney, J. L.; Bostwick, A.; Rotenberg, E.; Liang, R.; Hardy, W. N.; Bonn, D. A.; Elfimov, I. S.; Damascelli, A.
2010-11-01
A central question in the study of high-temperature superconductivity is whether this phenomenon is linked to the doped antiferromagnetic Mott insulator or whether it emerges from a Fermi-liquid state across the whole cuprate phase diagram. Discriminating between these orthogonal cases hinges on the quantitative determination of the elusive quasiparticle strength Z as a function of hole-doping p, from the heavily overdoped to the deeply underdoped regime. Here we show, by means of angle-resolved photoemission spectroscopy and an in situ doping technique, that the electronic structure of the overdoped metal (0.24<=p<=0.37) is in remarkable agreement with density functional theory and Fermi-liquid-like descriptions. However, below p~0.10-0.15, we observe the loss of nodal quasiparticle integrity. This marks a clear departure from Fermi-liquid behaviour and a more rapid than expected crossover to Mott physics, indicating that the physical properties of underdoped cuprates are dominated by incoherent excitations.
The rate of quasiparticle recombination probes the onset of coherence in cuprate superconductors
Hinton, J. P.; Thewalt, E.; Alpichshev, Z.; Mahmood, F.; Koralek, J. D.; Chan, M. K.; Veit, M. J.; Dorow, C. J.; Barišić, N.; Kemper, A. F.; Bonn, D. A.; Hardy, W. N.; Liang, Ruixing; Gedik, N.; Greven, M.; Lanzara, A.; Orenstein, J.
2016-01-01
In the underdoped copper-oxides, high-temperature superconductivity condenses from a nonconventional metallic ”pseudogap” phase that exhibits a variety of non-Fermi liquid properties. Recently, it has become clear that a charge density wave (CDW) phase exists within the pseudogap regime. This CDW coexists and competes with superconductivity (SC) below the transition temperature Tc, suggesting that these two orders are intimately related. Here we show that the condensation of the superfluid from this unconventional precursor is reflected in deviations from the predictions of BSC theory regarding the recombination rate of quasiparticles. We report a detailed investigation of the quasiparticle (QP) recombination lifetime, τqp, as a function of temperature and magnetic field in underdoped HgBa2CuO4+δ (Hg-1201) and YBa2Cu3O6+x (YBCO) single crystals by ultrafast time-resolved reflectivity. We find that τqp(T ) exhibits a local maximum in a small temperature window near Tc that is prominent in underdoped samples with coexisting charge order and vanishes with application of a small magnetic field. We explain this unusual, non-BCS behavior by positing that Tc marks a transition from phase-fluctuating SC/CDW composite order above to a SC/CDW condensate below. Our results suggest that the superfluid in underdoped cuprates is a condensate of coherently-mixed particle-particle and particle-hole pairs. PMID:27071712
The Quasiparticle Puzzle: Reconciling ARPES and FTSTS Studies of Bi2212
Vishik, I.M.; Nowadnick, E.A.; Lee, W.S.; Shen, Z.X.; Moritz, B.; Devereaux, T.P.; Tanaka, K.; Sasagawa, T.; Fujii, T.; /Tokyo U.
2009-12-17
Angle Resolved Photoemission Spectroscopy (ARPES) probes the momentum-space electronic structure of materials, and provides invaluable information about the high-temperature superconducting cuprates. Likewise, cuprates real-space, inhomogeneous electronic structure is elucidated by Scanning Tunneling Spectroscopy (STS). Recently, STS has exploited quasiparticle interference (QPI) - wave-like electrons scattering off impurities to produce periodic interference patterns - to infer properties of the QP in momentum-space. Surprisingly, some interference peaks in Bi{sub 2}Sr{sub 2}CaCu{sub 2}O{sub 8+{delta}} (Bi-2212) are absent beyond the antiferromagnetic (AF) zone boundary, implying the dominance of particular scattering process. Here, we show that ARPES sees no evidence of quasiparticle (QP) extinction: QP-like peaks are measured everywhere on the Fermi surface, evolving smoothly across the AF zone boundary. This apparent contradiction stems from different natures of single-particle (ARPES) and two-particle (STS) processes underlying these probes. Using a simple model, we demonstrate extinction of QPI without implying the loss of QP beyond the AF zone boundary.
Temporal properties of dynamic processes on complex networks
NASA Astrophysics Data System (ADS)
Turalska, Malgorzata A.
Many social, biological and technological systems can be viewed as complex networks with a large number of interacting components. However despite recent advancements in network theory, a satisfactory description of dynamic processes arising in such cooperative systems is a subject of ongoing research. In this dissertation the emergence of dynamical complexity in networks of interacting stochastic oscillators is investigated. In particular I demonstrate that networks of two and three state stochastic oscillators present a second-order phase transition with respect to the strength of coupling between individual units. I show that at the critical point fluctuations of the global order parameter are characterized by an inverse-power law distribution and I assess their renewal properties. Additionally, I study the effect that different types of perturbation have on dynamical properties of the model. I discuss the relevance of those observations for the transmission of information between complex systems.
Static and dynamic properties of supercooled water in small nanotubes.
Khademi, Mahdi; Sahimi, Muhammad
2016-07-14
The static and dynamic properties of water in small silicon-carbide and carbon nanotubes have been studied over the temperature range 100 K-298 K, using extensive molecular dynamics simulations. The computed properties include the radial distribution function, the cage correlation function, the space-time autocorrelation function, the velocity autocorrelation function, and the self-diffusivity. They all indicate that, under the conditions that we study, water does not freeze in small nanotubes; the Stokes-Einstein relation breaks down, and the self-diffusivity exhibits a transition around 230 K, very close to 228 K, the temperature at which a fragile-to-strong dynamic crossover is supposed to happen. The cage correlation function C(t) decays according to a stretched-exponential function, C(t) ∼ exp[ - (t/τ)(β)], where τ is a relaxation time and β is a topological exponent. PMID:27421415
Static and dynamic properties of supercooled water in small nanotubes
NASA Astrophysics Data System (ADS)
Khademi, Mahdi; Sahimi, Muhammad
2016-07-01
The static and dynamic properties of water in small silicon-carbide and carbon nanotubes have been studied over the temperature range 100 K-298 K, using extensive molecular dynamics simulations. The computed properties include the radial distribution function, the cage correlation function, the space-time autocorrelation function, the velocity autocorrelation function, and the self-diffusivity. They all indicate that, under the conditions that we study, water does not freeze in small nanotubes; the Stokes-Einstein relation breaks down, and the self-diffusivity exhibits a transition around 230 K, very close to 228 K, the temperature at which a fragile-to-strong dynamic crossover is supposed to happen. The cage correlation function C(t) decays according to a stretched-exponential function, C(t) ˜ exp[ - (t/τ)β], where τ is a relaxation time and β is a topological exponent.
Quasiparticle-phonon model and quadrupole mixed-symmetry states of 96Ru
NASA Astrophysics Data System (ADS)
Stoyanov, Ch.; Pietralla, N.
2016-01-01
The structure of low-lying quadrupole states of 96Ru was calculated within the Quasiparticle-Phonon Model. It is shown that symmetric and mixed-symmetry properties manifest themselves via the structure of the excited states. The first 2+ state is collective and neutron and proton transition matrix elements Mn and Mp are in-phase, while the neutron and proton transition matrix elements Mn and Mp have opposite signs for the third 2+ state. This property of the third 2+ state leads to a large M1 transition between the first and third 2+ states. It is an unambigous demonstration of the mixed-symmetry nature of the third 2+ state. The structure of the first 1+ state is calculated. The state is a member of the two-phonon multiplet generated by the coupling of the [21+]QRPA and the [22+]QRPA states.
Environment-Dependent Quasiparticle Bandgap of Monolayer MoS2
NASA Astrophysics Data System (ADS)
Kim, Yong-Sung; Noh, Ji-Young; Kim, Hanchul; Park, Minkyu; Santosh, K. C.; Cho, K. J.
2015-03-01
2D semiconductors are manifested by strong Coulomb interaction inside. The strong Coulomb interaction gives remarkable effects on various properties of the 2D semiconductors, including (i) large exciton binding energy (electron-hole), (ii) large quasi-particle self-energy (electron-electron), (iii) large scattering cross section in carrier transports by charged defects (electron-charged defects), (iv) deep defect transition level (bound electron-charged defects), and (v) strong interaction between charged defects (charged defects-charged defects). The ground state, optical, and transport properties are then largely affected by the dielectric environments surrounding the 2D semiconductors, because the Coulomb interaction is effectively screened by the dielectrics. We investigate the electronic band structures of a single-layer MoS2, as a prototype 2D semiconductor, with a variety of dielectric environments by using density-functional-theory (DFT) and GW calculations.
Identification of dynamic properties from ambient vibration measurements
Farrar, C.R.; James, G.H. III
1995-09-01
To better understand the dynamic behavior of structures under normal dynamic loads as well as extreme loads such as those caused by seismic events or high winds, it is desirable to measure the dynamic properties (resonant frequencies, mode shapes and modal damping) of these structures. The cross-correlation function between two response measurements made on an ambiently excited structure is shown to have the same form as the system`s impulse response function. Therefore, standard time-domain curve-fitting procedures such as the complex exponential method, which are typically applied to impulse response functions, can now be applied to the cross-correlation functions to estimate the resonant frequencies and modal damping of the structure. A direct comparison of resonant frequencies identified by curve-fitting the cross-correlation functions, using traffic excitation as the ambient vibration source, and modal properties identified by standard forced vibration testing of a highway bridge, after traffic was removed, showed a maximum discrepancy of 3.63%. Similar comparisons for the average modal damping values identified by the two methods showed a 9.82% difference. This experimental verification implies that the proposed method of analyzing ambient vibration data has the potential to accurately assess the dynamic properties of large structures subjected to seismic excitations and small structures that are tested on a shake table.
El-Batanouny, Maged
2015-08-03
We propose to investigate the surface structural, dynamics and magnetic properties of the novel class of topological insulator crystals, as well as crystals that exhibit multiferroicity, magnetoelectricity and thermoelectricity. Topological insulators (TIs) are a new class of insulators in which a bulk gap for electronic excitations is generated because of the strong spin-orbit coupling inherent to these systems. These materials are distinguished from ordinary insulators by the presence of gapless metallic surface states, resembling chiral edge modes in quantum Hall systems, but with unconventional spin textures. These exotic metallic states are formed by topological conditions that also render the electrons travelling on such surfaces insensitive to scattering by impurities. The electronic quasi-particles populating the topological surface state are Dirac fermions; they have a linear dispersion and thus are massless just like photons. We propose to investigate the interaction of these massless Dirac fermions with the massive lattice in the newly discovered crystals, Bi2Se3, Bi2Te3 and Sb2Te3. We shall use inelastic helium beam scattering from surfaces to search for related signatures in surface phonon dispersions mappings that cover the entire surface Brillouin zone of these materials. Our recent investigations of the (001) surface of the multiferroic crystals (Li/Na)Cu2O2 revealed an anomalous surface structural behavior where surface Cu$^{2+}$ row rise above the surface plane as the crystal was cooled. Subsequent worming revealed the onset of a thermally activated incommensurate surface phase, driven by the elevated rows. We are currently investigating the structure of the magnetic phases in these quasi-one-dimensional magnetic rows. Multiferroics are excellent candidates for large magnetoelectric response. We propose to extend this investigation to the class of delafossites which are also multiferroics and have been investigated as good candidates for
Experiments on Interaction of Quasiparticles with Two-Level-Systems in a Superconducting Phase Qubit
NASA Astrophysics Data System (ADS)
Bilmes, Alexander; Lisenfeld, Jürgen; Heimes, Andreas; Zanker, Sebastian; Schön, Gerd; Ustinov, Alexey
2015-03-01
Two-Level-Systems (TLS) are one of the main sources of decoherence in superconducting qubits. Some individual and coherent TLS, present in the tunnel barrier of the qubit's Josephson junction, can be coherently operated via the qubit. In the past, experiments on superconducting glasses indicated that quasiparticles may give rise to TLS energy loss similar to Korringa relaxation. We will present experiments in which we use a phase qubit to explore the interaction of single TLS with non-equilibrium quasiparticles. We have implemented in-situ quasiparticle injection by using an on-chip dc-SQUID that is pulse-biased beyond its critical current. The quasiparticle density is calibrated by measuring associated characteristic changes to the qubit resonance frequency and energy relaxation rate. The coherence times of individual TLS is measured in dependence of the non-equilibrium quasiparticle density and compared to thermally generated quasiparticles. PI, KIT, Wolfgang-Gaede-Strasse 1, 76131 Karlsruhe, Germany.
Statistical properties of chaotic dynamical systems which exhibit strange attractors
Jensen, R.V.; Oberman, C.R.
1981-07-01
A path integral method is developed for the calculation of the statistical properties of turbulent dynamical systems. The method is applicable to conservative systems which exhibit a transition to stochasticity as well as dissipative systems which exhibit strange attractors. A specific dissipative mapping is considered in detail which models the dynamics of a Brownian particle in a wave field with a broad frequency spectrum. Results are presented for the low order statistical moments for three turbulent regimes which exhibit strange attractors corresponding to strong, intermediate, and weak collisional damping.
Structural and dynamical properties of hot dense matter by a Thomas-Fermi-Dirac molecular dynamics
NASA Astrophysics Data System (ADS)
Lambert, F.; Clérouin, J.; Mazevet, S.
2006-09-01
We use a model combining, in a consistent way, orbital-free density functional theory (OF-DFT) and molecular dynamics (MD), to compute the thermodynamical, structural and dynamical properties of Fe and Au plasmas at conditions relevant to astrophysics and inertial confinement fusion (ICF). The newly developed parallel numerical scheme presented here allows to propagate hundreds of particles and to obtain accurate transport properties. This allows us to investigate the validity of the commonly used one-component plasma (OCP) model in predicting the pair correlation, the diffusion and viscosity coefficients for these two high-temperature high-density plasmas.
Quasiparticle Diffusion in CRESST Light Detectors
NASA Astrophysics Data System (ADS)
Angloher, G.; Bauer, P.; Ferreiro, N.; Hauff, D.; Tanzke, A.; Strauss, R.; Kiefer, M.; Petricia, F.; Reindl, F.; Seidel, W.; Pröbst, F.; Wüstrich, M.
2016-07-01
CRESST-II is a direct dark matter experiment that uses scintillating calorimeters to detect WIMP-induced nuclear scatter processes. Heat and light signals are read out with tungsten transition edge sensors (TESs) that are optimized toward their sensitivity to non-thermal phonons. The usage of superconducting thin film structures (e.g., aluminum) serving as phonon collectors to increase the collection area for this signal component is an approach to improve the sensitivity of the TES. The performance of the phonon collectors depends on the material properties and the quality achieved in the production process. We optimized the size of the phonon collectors for the given quality of CRESST-II light detectors. The diffusion lengths measured in this work are mathcal {O}(1 mm) and show a strong correlation to the Residual Resistivity Ratio of the respective films. First tests of CRESST-II light detectors with larger as well as thicker phonon collectors individually show improvements in the measured pulse height of 30 %.
Dynamic properties of helium ions in the solar wind
NASA Technical Reports Server (NTRS)
Zurbuchen, Th.; Bochsler, P.; von Steiger, R.
1995-01-01
We characterize the dynamic properties of He ions of the solar wind. Because of the non-negligible abundance and the significant fraction of momentum flux inherent in helium ions, this species has an influence on the state of turbulence. Especially, we analyze the helium dynamic properties of different solar wind types. After a discussion of the influence of measurement errors on the statistical analysis of He bulk velocities, we investigate the structure function dependency on the solar wind state. We find a self-similar sealing in the range of minutes to days with characteristic structure function slopes deviating from the canonical Kolmogorov values. For comparison with previous studies, we also analyze H structure functions of the same time periods and discuss differences of coinciding He and H structure functions in the framework of the concept of intermittency.
On the fundamental properties of dynamically hot galaxies
NASA Astrophysics Data System (ADS)
Kritsuk, Alexei G.
1997-01-01
A two-component isothermal equilibrium model is applied to reproduce basic structural properties of dynamically hot stellar systems immersed in their massive dark haloes. The origin of the fundamental plane relation for giant ellipticals is naturally explained as a consequence of dynamical equilibrium in the context of the model. The existence of two galactic families displaying different behaviour in the luminosity-surface-brightness diagram is shown to be a result of a smooth transition from dwarfs, dominated by dark matter near the centre, to giants dominated by the luminous stellar component. The comparison of empirical scaling relations with model predictions suggests that probably a unique dissipative process was operating during the violent stage of development of stellar systems in the dark haloes, and the depth of the potential well controlled the observed luminosity of the resulting galaxies. The interpretation also provides some restrictions on the properties of dark haloes implied by the fundamental scaling laws.
Dynamic properties of bovine temporomandibular joint disks change with age.
Tanaka, E; Aoyama, J; Tanaka, M; Murata, H; Hamada, T; Tanne, K
2002-09-01
The temporomandibular joint disk exhibits morphological and biochemical age-related changes. However, the possible age-related changes of the dynamic viscoelasticity in the disk are unclear. We tested the hypothesis that the dynamic viscoelastic properties of the disk change with age. Thirty-six disks from young-adult, adult, and mature-adult cattle were used for dynamic tensile tests. In all disks, the magnitudes of the complex modulus, the storage modulus, and the loss modulus increased as the frequency increased. The mature-adult disks had higher values of these moduli than did the younger disks. The loss tangent ranged from 0.1 to 0.3, which means that the disk has relatively large elasticity and relatively small viscosity. It was concluded that both the elasticity and viscosity of the disk increase with age. This may reflect age-related changes in biochemical composition.
Dynamical topology and statistical properties of spatiotemporal chaos.
Zhuang, Quntao; Gao, Xun; Ouyang, Qi; Wang, Hongli
2012-12-01
For spatiotemporal chaos described by partial differential equations, there are generally locations where the dynamical variable achieves its local extremum or where the time partial derivative of the variable vanishes instantaneously. To a large extent, the location and movement of these topologically special points determine the qualitative structure of the disordered states. We analyze numerically statistical properties of the topologically special points in one-dimensional spatiotemporal chaos. The probability distribution functions for the number of point, the lifespan, and the distance covered during their lifetime are obtained from numerical simulations. Mathematically, we establish a probabilistic model to describe the dynamics of these topologically special points. In spite of the different definitions in different spatiotemporal chaos, the dynamics of these special points can be described in a uniform approach.
Dynamic and mechanical properties of supported lipid bilayers
NASA Astrophysics Data System (ADS)
Wu, Hsing-Lun; Tsao, Heng-Kwong; Sheng, Yu-Jane
2016-04-01
Supported lipid bilayers (SLBs) offer an excellent model system for investigating the physico-chemical properties of the cell membrane. In this work, dynamic and mechanical properties of SLBs are explored by dissipative particle dynamics simulations for lipids with different architectures (chain length, kink, and asymmetry associated with lipid tails). It is found that the lateral diffusivity (Dx) and flip-flop rate (FF) grow with increasing temperature in both gel and liquid phases and can be described by an Arrhenius-like expression. Three regimes can be clearly identified for symmetric and asymmetric saturated lipids but only two regimes are observed for kinked lipids. Both Dx and FF grow with decreasing tail length and increasing number of kinks. The stretching (KA) and apparent bending (KB) moduli exhibit concave upward curves with temperature and the minima are attained at Tm. In general, the minima of KA and KB decrease with the chain length and increase with number of kinks. The typical relation among the bending modulus, area stretching modulus, and bilayer thickness is still followed, KB = βKAh2 and β is much smaller in the gel phase. The dynamic and mechanical properties of lipids with asymmetric tails are found to situate between their symmetric counterparts.
Dynamic and mechanical properties of supported lipid bilayers.
Wu, Hsing-Lun; Tsao, Heng-Kwong; Sheng, Yu-Jane
2016-04-21
Supported lipid bilayers (SLBs) offer an excellent model system for investigating the physico-chemical properties of the cell membrane. In this work, dynamic and mechanical properties of SLBs are explored by dissipative particle dynamics simulations for lipids with different architectures (chain length, kink, and asymmetry associated with lipid tails). It is found that the lateral diffusivity (Dx) and flip-flop rate (FF) grow with increasing temperature in both gel and liquid phases and can be described by an Arrhenius-like expression. Three regimes can be clearly identified for symmetric and asymmetric saturated lipids but only two regimes are observed for kinked lipids. Both Dx and FF grow with decreasing tail length and increasing number of kinks. The stretching (KA) and apparent bending (KB) moduli exhibit concave upward curves with temperature and the minima are attained at Tm. In general, the minima of KA and KB decrease with the chain length and increase with number of kinks. The typical relation among the bending modulus, area stretching modulus, and bilayer thickness is still followed, KB = βKAh(2) and β is much smaller in the gel phase. The dynamic and mechanical properties of lipids with asymmetric tails are found to situate between their symmetric counterparts. PMID:27389237
Quasiparticle band structure of the almost-gapless transition-metal-based Heusler semiconductors
NASA Astrophysics Data System (ADS)
Tas, M.; Şaşıoǧlu, E.; Galanakis, I.; Friedrich, C.; Blügel, S.
2016-05-01
Transition-metal-based Heusler semiconductors are promising materials for a variety of applications ranging from spintronics to thermoelectricity. Employing the G W approximation within the framework of the FLAPW method, we study the quasiparticle band structure of a number of such compounds being almost gapless semiconductors. We find that in contrast to the s p -electron based semiconductors such as Si and GaAs, in these systems, the many-body corrections have a minimal effect on the electronic band structure and the energy band gap increases by less than 0.2 eV, which makes the starting point density functional theory (DFT) a good approximation for the description of electronic and optical properties of these materials. Furthermore, the band gap can be tuned either by the variation of the lattice parameter or by the substitution of the s p -chemical element.
Quasiparticle energies, excitons, and optical spectra of few-layer black phosphorus
NASA Astrophysics Data System (ADS)
Tran, Vy; Fei, Ruixiang; Yang, Li
2015-12-01
We report first-principles GW-Bethe-Salpeter-equation (BSE) studies of excited-state properties of few-layer black phosphorus (BP) (phosphorene). With improved GW computational methods, we obtained converged quasiparticle band gaps and optical absorption spectra by the single-shot (G0W0) procedure. Moreover, we reveal fine structures of anisotropic excitons, including the series of one-dimensional like wave functions, spin singlet-triplet splitting, and electron-hole binding energy spectra by solving BSE. An effective-mass model is employed to describe these electron-hole pairs, shedding light on estimating the exciton binding energy of anisotropic two-dimensional semiconductors without expensive ab initio simulations. Finally, the anisotropic optical response of BP is explained by using optical selection rules based on the projected single-particle density of states at band edges.
Losa, C.; Doessing, T.; Pastore, A.; Vigezzi, E.; Broglia, R. A.
2010-06-15
We present a calculation of the properties of vibrational states in deformed, axially-symmetric even-even nuclei, within the framework of a fully self-consistent quasiparticle random phase approximation (QRPA). The same Skyrme energy density and density-dependent pairing functionals are used to calculate the mean field and the residual interaction in the particle-hole and particle-particle channels. We have tested our software in the case of spherical nuclei against fully self-consistent calculations published in the literature, finding excellent agreement. We investigate the consequences of neglecting the spin-orbit and Coulomb residual interactions in QRPA. Furthermore we discuss the improvement obtained in the QRPA result associated with the removal of spurious modes. Isoscalar and isovector responses in the deformed {sup 24-26}Mg, {sup 34}Mg isotopes are presented and compared to experimental findings.
Electronic structure from relativistic quasiparticle self-consistent GW calculations
NASA Astrophysics Data System (ADS)
Blügel, Stefan
Most theoretical studies of topological insulators (TIs) are based on tight-binding descriptions and density functional theory (DFT). But recently, many-body calculations within the GW approximation attract much attention in the study of these materials. We present an implementation of the quasiparticle self-consistent (QS) GW method where the spin-orbit coupling (SOC) is fully taken into account in each iteration rather than added a posteriori. Within the all-electron FLAPW formalism, we show DFT, one-shot GW , and QS GW calculations for several, well-known TIs. We present a comparison of the calculations to photoemission spectroscopy and show that the GW corrected bands agree much better with experiment. For example, we show that Bi2Se3 is a direct gap semiconductor, in contrast to what was believed for many years by interpreting experimental results on the basis of DFT and that small strains in Bi can lead to a semimetal-to-semiconductor or trivial-to-topological transitions. Quasiparticle calculations for low-dimensional systems are still very demanding. In order to study the topological surface states with an approach based on GW , we use Wannier functions to construct a Hamiltonian that reproduces the many-body band structure of the bulk, and that is used to construct a slab Hamiltonian. With this approach, we discuss the effect of quasiparticle corrections on the surface states of TIs and on the interaction between bulk and surface states Work was funded by the Virtual Institute for Topological Insulators of the Helmholtz Association and carried out in collaboration with Irene Aguilera, Gustav Bihlmayer, and Christoph Friedrich.
Dynamic properties of three-dimensional piezoelectric Kagome grids
NASA Astrophysics Data System (ADS)
Wu, Zhi-Jing; Li, Feng-Ming
2015-07-01
Piezoelectric Kagome grids can be considered as a kind of functional material because they have vibration isolation performance and can transform mechanical energy to electric energy. In this study, the dynamic properties of three-dimensional (3D) piezoelectric Kagome grids without and with material defects are studied based on the frequency-domain responses. The spectral element method (SEM) is adopted to solve a 3D piezoelectric beam which contains bending components in two planes, tensional components, and torsional components. The dynamic stiffness matrix of a spectral piezoelectric beam is derived. Highly accurate solutions in the frequency-domain are obtained by solving the equation of motion of the whole structure. Compared with the results from the FEM and those in the existing literature, it can be seen that the SEM can be effectively used to study the 3D piezoelectric Kagome grids. The band-gap properties of Kagome grid and defect state properties of Kagome grid with material defects are analyzed. The effect of the piezoelectric parameter on the band-gap property is investigated further.
Finite amplitude method for the quasiparticle random-phase approximation
NASA Astrophysics Data System (ADS)
Avogadro, Paolo; Nakatsukasa, Takashi
2011-07-01
We present the finite amplitude method (FAM), originally proposed in Ref. , for superfluid systems. A Hartree-Fock-Bogoliubov code may be transformed into a code of the quasiparticle-random-phase approximation (QRPA) with simple modifications. This technique has advantages over the conventional QRPA calculations, such as coding feasibility and computational cost. We perform the fully self-consistent linear-response calculation for the spherical neutron-rich nucleus 174Sn, modifying the hfbrad code, to demonstrate the accuracy, feasibility, and usefulness of the FAM.
Efficient calculation for the quasiparticle random-phase approximation matrix
NASA Astrophysics Data System (ADS)
Avogadro, Paolo; Nakatsukasa, Takashi
2013-01-01
We present an efficient numerical technique to evaluate the matrix of the (quasiparticle-) random-phase approximation, using the finite-amplitude method (FAM). The method is tested in calculation of monopole excitations in 120Sn, compared with result obtained with the former iterative FAM. The neutron-pair-transfer modes are calculated with the present method and their character change in neutron-rich Pb isotopes is discussed. Computational aspects of different FAM approaches are also discussed for future applications to a large-scale computation.
Excited quasiparticles and entropy in 161,162Dy
NASA Astrophysics Data System (ADS)
Razavi, R.; Mohassel, A. Rashed; Mohammadi, S.
2015-11-01
In this paper, the nuclear level densities of 161,162Dy is studied by the use of a microscopic theory which includes nuclear pairing interaction. It is based on the modified harmonic oscillator model according to the Nilsson potential. The entropy of even-odd and even-even nuclei as a function of nuclear temperature is obtained. The entropy excess of 161Dy is compared with that of 162Dy. It is concluded that the difference is related to the entropy carried by the neutron hole coupled to the even-even core. The numbers of excited quasiparticles are calculated. Good agreement was observed between calculated results and the experimental data.
Quasiparticle transformation during a metal-insulator transition in graphene.
Bostwick, Aaron; McChesney, Jessica L; Emtsev, Konstantin V; Seyller, Thomas; Horn, Karsten; Kevan, Stephen D; Rotenberg, Eli
2009-07-31
Here we show, with simultaneous transport and photoemission measurements, that the graphene-terminated SiC(0001) surface undergoes a metal-insulator transition upon dosing with small amounts of atomic hydrogen. We find the room temperature resistance increases by about 4 orders of magnitude, a transition accompanied by anomalies in the momentum-resolved spectral function including a non-Fermi-liquid behavior and a breakdown of the quasiparticle picture. These effects are discussed in terms of a possible transition to a strongly (Anderson) localized ground state. PMID:19792520
Criticality in conserved dynamical systems: Experimental observation vs. exact properties
NASA Astrophysics Data System (ADS)
Marković, Dimitrije; Gros, Claudius; Schuelein, André
2013-03-01
Conserved dynamical systems are generally considered to be critical. We study a class of critical routing models, equivalent to random maps, which can be solved rigorously in the thermodynamic limit. The information flow is conserved for these routing models and governed by cyclic attractors. We consider two classes of information flow, Markovian routing without memory and vertex routing involving a one-step routing memory. Investigating the respective cycle length distributions for complete graphs, we find log corrections to power-law scaling for the mean cycle length, as a function of the number of vertices, and a sub-polynomial growth for the overall number of cycles. When observing experimentally a real-world dynamical system one normally samples stochastically its phase space. The number and the length of the attractors are then weighted by the size of their respective basins of attraction. This situation is equivalent, for theory studies, to "on the fly" generation of the dynamical transition probabilities. For the case of vertex routing models, we find in this case power law scaling for the weighted average length of attractors, for both conserved routing models. These results show that the critical dynamical systems are generically not scale-invariant but may show power-law scaling when sampled stochastically. It is hence important to distinguish between intrinsic properties of a critical dynamical system and its behavior that one would observe when randomly probing its phase space.
Reservoir Computing Properties of Neural Dynamics in Prefrontal Cortex.
Enel, Pierre; Procyk, Emmanuel; Quilodran, René; Dominey, Peter Ford
2016-06-01
Primates display a remarkable ability to adapt to novel situations. Determining what is most pertinent in these situations is not always possible based only on the current sensory inputs, and often also depends on recent inputs and behavioral outputs that contribute to internal states. Thus, one can ask how cortical dynamics generate representations of these complex situations. It has been observed that mixed selectivity in cortical neurons contributes to represent diverse situations defined by a combination of the current stimuli, and that mixed selectivity is readily obtained in randomly connected recurrent networks. In this context, these reservoir networks reproduce the highly recurrent nature of local cortical connectivity. Recombining present and past inputs, random recurrent networks from the reservoir computing framework generate mixed selectivity which provides pre-coded representations of an essentially universal set of contexts. These representations can then be selectively amplified through learning to solve the task at hand. We thus explored their representational power and dynamical properties after training a reservoir to perform a complex cognitive task initially developed for monkeys. The reservoir model inherently displayed a dynamic form of mixed selectivity, key to the representation of the behavioral context over time. The pre-coded representation of context was amplified by training a feedback neuron to explicitly represent this context, thereby reproducing the effect of learning and allowing the model to perform more robustly. This second version of the model demonstrates how a hybrid dynamical regime combining spatio-temporal processing of reservoirs, and input driven attracting dynamics generated by the feedback neuron, can be used to solve a complex cognitive task. We compared reservoir activity to neural activity of dorsal anterior cingulate cortex of monkeys which revealed similar network dynamics. We argue that reservoir computing is a
Reservoir Computing Properties of Neural Dynamics in Prefrontal Cortex
Procyk, Emmanuel; Dominey, Peter Ford
2016-01-01
Primates display a remarkable ability to adapt to novel situations. Determining what is most pertinent in these situations is not always possible based only on the current sensory inputs, and often also depends on recent inputs and behavioral outputs that contribute to internal states. Thus, one can ask how cortical dynamics generate representations of these complex situations. It has been observed that mixed selectivity in cortical neurons contributes to represent diverse situations defined by a combination of the current stimuli, and that mixed selectivity is readily obtained in randomly connected recurrent networks. In this context, these reservoir networks reproduce the highly recurrent nature of local cortical connectivity. Recombining present and past inputs, random recurrent networks from the reservoir computing framework generate mixed selectivity which provides pre-coded representations of an essentially universal set of contexts. These representations can then be selectively amplified through learning to solve the task at hand. We thus explored their representational power and dynamical properties after training a reservoir to perform a complex cognitive task initially developed for monkeys. The reservoir model inherently displayed a dynamic form of mixed selectivity, key to the representation of the behavioral context over time. The pre-coded representation of context was amplified by training a feedback neuron to explicitly represent this context, thereby reproducing the effect of learning and allowing the model to perform more robustly. This second version of the model demonstrates how a hybrid dynamical regime combining spatio-temporal processing of reservoirs, and input driven attracting dynamics generated by the feedback neuron, can be used to solve a complex cognitive task. We compared reservoir activity to neural activity of dorsal anterior cingulate cortex of monkeys which revealed similar network dynamics. We argue that reservoir computing is a
The Evolving Properties of Water in a Dynamic Protoplanetary Disk
NASA Astrophysics Data System (ADS)
Ciesla, Fred
2015-08-01
Protoplanetary disks are dynamic objects, through which mass and angular momentum are transported as part of the final stages of pre-main sequence evolution of their central stars. These disks are also rich chemical factories, in which materials inherited from the interstellar medium are transformed through a series of reactions (involving, gases, solids, ions, and photons) to the eventual building blocks of the planets.The chemical and physical evolution of a protoplanetary disk are intimately connected. Both solids and gases are subjected to large-scale motions associated with disk evolution and diffusion within the gas. Solids also settle toward the disk midplane and migrate inwards due to gravity and gas drag. This dynamical evolution exposes primitive materials to a range of physical conditions (pressure, temperature, radiation environment) within the disk. It is the integrated effects of these environments that define the physical and chemical properties of a solid grain prior to its incorporation into a planetesimal or planet.Water serves as an interesting tracer of this evolution, as it would be processed in a variety of ways within a protoplanetary disk. I will discuss new methods that allow us to trace the dynamical movement of water vapor and ice throughout the lifetime of a protoplanetary disk and to determine the physical environments to which the water would be exposed. In particular, I will show how the early evolution of a protoplanetary disk impacts the D/H ratio of the water inherited by planetary materials. I will also explore how photodesorption of water by UV photons can lead to the formation of amorphous ice and thus the trapping of noble gases and other volatiles at levels that are much greater than predicted by equilibrium chemistry models. These effects combine to lead to constantly evolving properties of water during the early stages of planet formation. I will also discuss how the observed properties of Solar System bodies constrain these
Inferring network dynamics and neuron properties from population recordings.
Linaro, Daniele; Storace, Marco; Mattia, Maurizio
2011-01-01
Understanding the computational capabilities of the nervous system means to "identify" its emergent multiscale dynamics. For this purpose, we propose a novel model-driven identification procedure and apply it to sparsely connected populations of excitatory integrate-and-fire neurons with spike frequency adaptation (SFA). Our method does not characterize the system from its microscopic elements in a bottom-up fashion, and does not resort to any linearization. We investigate networks as a whole, inferring their properties from the response dynamics of the instantaneous discharge rate to brief and aspecific supra-threshold stimulations. While several available methods assume generic expressions for the system as a black box, we adopt a mean-field theory for the evolution of the network transparently parameterized by identified elements (such as dynamic timescales), which are in turn non-trivially related to single-neuron properties. In particular, from the elicited transient responses, the input-output gain function of the neurons in the network is extracted and direct links to the microscopic level are made available: indeed, we show how to extract the decay time constant of the SFA, the absolute refractory period and the average synaptic efficacy. In addition and contrary to previous attempts, our method captures the system dynamics across bifurcations separating qualitatively different dynamical regimes. The robustness and the generality of the methodology is tested on controlled simulations, reporting a good agreement between theoretically expected and identified values. The assumptions behind the underlying theoretical framework make the method readily applicable to biological preparations like cultured neuron networks and in vitro brain slices. PMID:22016731
Zhang, Xiangming; Gan, Rong Z
2013-03-01
Round window is one of the two openings into cochlea from the middle ear. Mechanical properties of round window membrane (RWM) affect cochlear fluid motion and play an important role in the transmission of sound into cochlea. However, no measurement of mechanical properties of RWM has been reported because of the complication of its location and small size. This paper reports the first investigation on dynamic properties of human RWM using acoustic stimulation and laser Doppler vibrometry measurement. The experiments on RWM specimens were subsequently simulated in finite element (FE) model and an inverse-problem solving method was used to determine the complex modulus in frequency-domain and the relaxation modulus in time-domain. The results show that the average storage modulus of human RWM changes from 2.32 to 3.83 MPa and the average loss modulus from 0.085 to 0.925 MPa over frequencies of 200-8000 Hz. The effects of specimen geometry and experimental condition on complex modulus measurements were discussed through FE modeling analysis. Dynamic properties of RWM reported in this paper provide important data for the study of middle ear and cochlear mechanics. PMID:22673004
Optical properties of X-rays--dynamical diffraction.
Authier, André
2012-01-01
The first attempts at measuring the optical properties of X-rays such as refraction, reflection and diffraction are described. The main ideas forming the basis of Ewald's thesis in 1912 are then summarized. The first extension of Ewald's thesis to the X-ray case is the introduction of the reciprocal lattice. In the next step, the principles of the three versions of the dynamical theory of diffraction, by Darwin, Ewald and Laue, are given. It is shown how the comparison of the dynamical and geometrical theories of diffraction led Darwin to propose his extinction theory. The main optical properties of X-ray wavefields at the Bragg incidence are then reviewed: Pendellösung, shift of the Bragg peak, fine structure of Kossel lines, standing waves, anomalous absorption, paths of wavefields inside the crystal, Borrmann fan and double refraction. Lastly, some of the modern applications of the dynamical theory are briefly outlined: X-ray topography, location of adsorbed atoms at crystal surfaces, optical devices for synchrotron radiation and X-ray interferometry.
The number comb for a soil physical properties dynamic measurement
NASA Astrophysics Data System (ADS)
Olechko, K.; Patiño, P.; Tarquis, A. M.
2012-04-01
We propose the prime numbers distribution extracted from the soil digital multiscale images and some physical properties time series as the precise indicator of the spatial and temporal dynamics under soil management changes. With this new indicator the soil dynamics can be studied as a critical phenomenon where each phase transition is estimated and modeled by the graph partitioning induced phase transition. The critical point of prime numbers distribution was correlated with the beginning of Andosols, Vertisols and saline soils physical degradation under the unsustainable soil management in Michoacan, Guanajuato and Veracruz States of Mexico. The data banks corresponding to the long time periods (between 10 and 28 years) were statistically compared by RISK 5.0 software and our own algorithms. Our approach makes us able to distill free-form natural laws of soils physical properties dynamics directly from the experimental data. The Richter (1987) and Schmidt and Lipson (2009) original approaches were very useful to design the algorithms to identify Hamiltonians, Lagrangians and other laws of geometric and momentum conservation especially for erosion case.
Dynamic viscoelastic properties of experimental silicone soft lining materials.
Santawisuk, Wallapat; Kanchanavasita, Widchaya; Sirisinha, Chakrit; Harnirattisai, Choltacha
2010-08-01
The purpose of this study was to evaluate the dynamic viscoelastic properties of experimental silicone soft lining materials, Silastic MDX 4-4210 reinforced with silica fillers. Storage modulus (E'), loss modulus (E") and damping factor (tan delta) were determined using a dynamic mechanical analyzer under a deformation strain level of 0.27% at test frequency and a temperature range of 1 Hz and 0 to 60 degrees C, respectively. The degree of silica dispersion was also studied using a field emission scanning electron microscopy (FE-SEM). One-way ANOVA and Tukey's HSD test results indicated that the prepared silicone elastomers provided a significantly greater damping factor, but less storage modulus than GC Reline Soft and Tokuyama Sofreliner Tough (p<0.001). The storage moduli, loss moduli and damping factor of the experimental silicone elastomers increased with increasing amounts of fumed silica. In conclusion, the experimental silicone elastomers revealed acceptable dynamic viscoelastic properties to be used as denture soft lining materials.
Cubic scaling G W : Towards fast quasiparticle calculations
NASA Astrophysics Data System (ADS)
Liu, Peitao; Kaltak, Merzuk; Klimeš, Jiří; Kresse, Georg
2016-10-01
Within the framework of the full potential projector-augmented wave methodology, we present a promising low-scaling G W implementation. It allows for quasiparticle calculations with a scaling that is cubic in the system size and linear in the number of k points used to sample the Brillouin zone. This is achieved by calculating the polarizability and self-energy in the real-space and imaginary-time domains. The transformation from the imaginary time to the frequency domain is done by an efficient discrete Fourier transformation with only a few nonuniform grid points. Fast Fourier transformations are used to go from real space to reciprocal space and vice versa. The analytic continuation from the imaginary to the real frequency axis is performed by exploiting Thiele's reciprocal difference approach. Finally, the method is applied successfully to predict the quasiparticle energies and spectral functions of typical semiconductors (Si, GaAs, SiC, and ZnO), insulators (C, BN, MgO, and LiF), and metals (Cu and SrVO3). The results are compared with conventional G W calculations. Good agreement is achieved, highlighting the strength of the present method.
Locomotion as an emergent property of muscle contractile dynamics.
Biewener, Andrew A
2016-01-01
Skeletal muscles share many common, highly conserved features of organization at the molecular and myofilament levels, giving skeletal muscle fibers generally similar and characteristic mechanical and energetic properties; properties well described by classical studies of muscle mechanics and energetics. However, skeletal muscles can differ considerably in architectural design (fiber length, pinnation, and connective tissue organization), as well as fiber type, and how they contract in relation to the timing of neuromotor activation and in vivo length change. The in vivo dynamics of muscle contraction is, therefore, crucial to assessing muscle design and the roles that muscles play in animal movement. Architectural differences in muscle-tendon organization combined with differences in the phase of activation and resulting fiber length changes greatly affect the time-varying force and work that muscles produce, as well as the energetic cost of force generation. Intrinsic force-length and force-velocity properties of muscles, together with their architecture, also play important roles in the control of movement, facilitating rapid adjustments to changing motor demands. Such adjustments complement slower, reflex-mediated neural feedback control of motor recruitment. Understanding how individual fiber forces are integrated to whole-muscle forces, which are transmitted to the skeleton for producing and controlling locomotor movement, is therefore essential for assessing muscle design in relation to the dynamics of movement.
Dynamics of hydraulic properties due to biological clogging
NASA Astrophysics Data System (ADS)
Rosenzweig, R.; Shavit, U.; Furman, A.
2012-04-01
Classic treatment of soil-water flow is described by the unsaturated version of Darcy's law and Richards' equation, assuming time invariant hydraulic properties, e.g. the saturated hydraulic conductivity, Ks, and van Genuchten-Mualem's α and n. However, when bacteria is present the soil is quite far from being time invariant and biological activity constantly alters the pore-scale structure, leading to macro-scale alteration of the hydraulic properties. This may be of high relevance to processes such as subsurface bioremediation, soil aquifer treatment, wastewater irrigation, and more. In this work we explore the dynamic alteration of soil hydraulic properties by a combination of column experiments and pore-network modeling. We experimentally demonstrate how biological activity clogs an unsaturated soil column and reduces its hydraulic conductivity, while a similar column where biological activity is limited does not clog. Further, we demonstrate that the clogging is preferential to the nutrient input. Next, we develop a pore-network model that uses triangular shape channels. This allows a dual occupancy (water-air) of each channel and high connectivity. The model solves the flow of water, nutrient transport, and biological dynamics. It includes biofilm growth and decay, attachment and detachment, and nutrient exchange between the water and biofilm phases. We perform a sensitivity analysis of the model and qualitatively show through the loss of connectivity how the clogging that was observed in our experiment can be explained.
Unique Dynamic Properties of DNA Duplexes Containing Interstrand Crosslinks†
Friedman, Joshua I.; Jiang, Yu Lin; Miller, Paul S.; Stivers, James T.
2010-01-01
Bifunctional DNA alkylating agents form a diverse assortment of covalent DNA interstrand crosslinked (ICL) structures that are potent cytotoxins. Since it is implausible that cells could possess distinct DNA repair systems for each individual ICL, it is believed that common structural and dynamic features of ICL damage are recognized, rather than specific structural characteristics of each cross-linking agent. Investigation of the structural and dynamic properties of ICLs that might be important for recognition has been complicated by heterogeneous incorporation of these lesions into DNA. To address this problem we have synthesized and characterized several homogenous ICL-DNAs containing site–specific staggered N4-cytosine-ethyl-N4-cytosine crosslinks. Staggered crosslinks were introduced in two ways: in a manner that preserves the overall structure of B-form duplex DNA, and in a manner that highly distorts the DNA structure, with the goal of understanding how structural and dynamic properties of diverse ICL duplexes might flag these sites for repair. Measurements of base pair opening dynamics in the B-form ICL duplex by 1H NMR linewidth or imino proton solvent exchange showed that the guanine base opposite to the crosslinked cytosine opened at least an order of magnitude more slowly than when in a control matched normal duplex. To a lesser degree, the B-form ICL also induced a decrease in base pair opening dynamics that extended from the site of the crosslink to adjacent base pairs. In contrast, the non-B-form ICL showed extensive conformational dynamics at the site of the cross link, which extended over the entire DNA sequence. Since DNA duplexes containing the B-form and non-B-form ICL crosslinks have both been shown to be incised when incubated in mammalian whole cell extracts, while a matched normal duplex is not, we conclude that intrinsic DNA dynamics is not a requirement for specific damage incision of these ICLs. Instead, we propose a general model where
TRITIUM EFFECTS ON DYNAMIC MECHANICAL PROPERTIES OF POLYMERIC MATERIALS
Clark, E
2008-11-12
Dynamic mechanical analysis has been used to characterize the effects of tritium gas (initially 1 atm. pressure, ambient temperature) exposure over times up to 2.3 years on several thermoplastics-ultrahigh molecular weight polyethylene (UHMW-PE), polytetrafluoroethylene (PTFE), and Vespel{reg_sign} polyimide, and on several formulations of elastomers based on ethylene propylene diene monomer (EPDM). Tritium exposure stiffened the elastic modulus of UHMW-PE up to about 1 year and then softened it, and reduced the viscous response monotonically with time. PTFE initially stiffened, however the samples became too weak to handle after nine months exposure. The dynamic properties of Vespel{reg_sign} were not affected. The glass transition temperature of the EPDM formulations increased approximately 4 C. following three months tritium exposure.
Dynamical and transport properties of liquid gallium at high pressures.
Sheppard, D; Mazevet, S; Cherne, F J; Albers, R C; Kadau, K; Germann, T C; Kress, J D; Collins, L A
2015-06-01
Quantum molecular dynamics (QMD) simulations are used to calculate the equation of state, structure, and transport properties of liquid gallium along the principal shock Hugoniot. The calculated Hugoniot is in very good agreement with experimental data up to a pressure of 150 GPa as well as with our earlier classical molecular dynamics calculations using a modified embedded atom method (MEAM) potential. The self-diffusion and viscosity calculated using QMD agree with experimental measurements better than the MEAM results, which we attribute to capturing the complexity of the electronic structure at elevated temperatures. Calculations of the DC conductivity were performed around the Hugoniot. Above a density of 7.5 g/cm(3), the temperature increases rapidly along the Hugoniot, and the optical conductivity decreases, indicating simple liquid metal behavior.
Nickel-aluminum alloy clusters -- structural and dynamical properties
Jellinek, J.; Krissinel, E.B.
1997-08-01
Structural and dynamical properties of mixed Ni{sub n}Al{sub m} alloy clusters mimicked by a many-body potential are studied computationally for all the possible compositions n and m such that n + m = 13. It is shown that the manifold of the usually very large number of the different possible structural forms can be systematized by introducing classes of structures corresponding to the same concentration of the components, geometry and type of the central atom. General definitions of mixing energy and mixing coefficient are introduced, and it is shown that the energy ordering of the structural forms within each class is governed by the mixing coefficient. The peculiarities of the solid-to-liquid-like transition are described as a function of the concentration of the two types of atoms. These peculiarities are correlated with and explained in terms of the energy spectra of the structural forms. Class-dependent features of the dynamics are described and analyzed.
Li, Huashan; Lin, Zhibin; Lusk, Mark T. Wu, Zhigang
2014-10-21
The universal and fundamental criteria for charge separation at interfaces involving nanoscale materials are investigated. In addition to the single-quasiparticle excitation, all the two-quasiparticle effects including exciton binding, Coulomb stabilization, and exciton transfer are considered, which play critical roles on nanoscale interfaces for optoelectronic applications. We propose a scheme allowing adding these two-quasiparticle interactions on top of the single-quasiparticle energy level alignment for determining and illuminating charge separation at nanoscale interfaces. Employing the many-body perturbation theory based on Green's functions, we quantitatively demonstrate that neglecting or simplifying these crucial two-quasiparticle interactions using less accurate methods is likely to predict qualitatively incorrect charge separation behaviors at nanoscale interfaces where quantum confinement dominates.
Quasiparticle Self-Recombination in Double STJs Strip X-ray Detectors
Andrianov, V. A.; Gorkov, V. P.
2009-12-16
The quasiparticle self-recombination was considered in the frame of 2D diffusion model of the strip X-ray detectors. The detector consists of a long superconducting strip, which is ended by the trapping layers and superconducting tunnel junctions at each end. The model takes into account the 2D-diffusion of the excess quasiparticles, quasiparticle trapping at the tunnel junctions and quasiparticle losses in the volume of the strip and at the strip boundaries. Self-recombination was described by a quadratic term. As the analytical solution is absent, the numeric calculations were carried out. It has been shown that the self-recombination as well as quasiparticle losses at the strip boundaries caused the dependence of the signals on the photon absorption site in transverse direction. The latter worsens the energy resolution and transforms the spectral line of the detector to nongaussian shape.
Scaling and non-Abelian signature in fractional quantum Hall quasiparticle tunneling amplitude
NASA Astrophysics Data System (ADS)
Hu, Zi-Xiang; Lee, Ki H.; Rezayi, Edward H.; Wan, Xin; Yang, Kun
2011-03-01
We study the scaling behavior in the tunneling amplitude when quasiparticles tunnel along a straight path between the two edges of a fractional quantum Hall annulus. Such scaling behavior originates from the propagation and tunneling of charged quasielectrons and quasiholes in an effective field analysis. In the limit when the annulus deforms continuously into a quasi-one-dimensional (1D) ring, we conjecture the exact functional form of the tunneling amplitude for several cases, which reproduces the numerical results in finite systems exactly. The results for Abelian quasiparticle tunneling is consistent with the scaling analysis; this allows for the extraction of the conformal dimensions of the quasiparticles. We analyze the scaling behavior of both Abelian and non-Abelian quasiparticles in the Read-Rezayi { Z}_k -parafermion states. Interestingly, the non-Abelian quasiparticle tunneling amplitudes exhibit non-trivial k-dependent corrections to the scaling exponent.
Dynamic properties of interfaces in soft matter: Experiments and theory
NASA Astrophysics Data System (ADS)
Sagis, Leonard M. C.
2011-10-01
The dynamic properties of interfaces often play a crucial role in the macroscopic dynamics of multiphase soft condensed matter systems. These properties affect the dynamics of emulsions, of dispersions of vesicles, of biological fluids, of coatings, of free surface flows, of immiscible polymer blends, and of many other complex systems. The study of interfacial dynamic properties, surface rheology, is therefore a relevant discipline for many branches of physics, chemistry, engineering, and life sciences. In the past three to four decades a vast amount of literature has been produced dealing with the rheological properties of interfaces stabilized by low molecular weight surfactants, proteins, (bio)polymers, lipids, colloidal particles, and various mixtures of these surface active components. In this paper recent experiments are reviewed in the field of surface rheology, with particular emphasis on the models used to analyze surface rheological data. Most of the models currently used are straightforward generalizations of models developed for the analysis of rheological data of bulk phases. In general the limits on the validity of these generalizations are not discussed. Not much use is being made of recent advances in nonequilibrium thermodynamic formalisms for multiphase systems, to construct admissible models for the stress-deformation behavior of interfaces. These formalisms are ideally suited to construct thermodynamically admissible constitutive equations for rheological behavior that include the often relevant couplings to other fluxes in the interface (heat and mass), and couplings to the transfer of mass from the bulk phase to the interface. In this review recent advances in the application of classical irreversible thermodynamics, extended irreversible thermodynamics, rational thermodynamics, extended rational thermodynamics, and the general equation for the nonequilibrium reversible-irreversible coupling formalism to multiphase systems are also discussed
Dynamic compressive properties of bovine knee layered tissue
NASA Astrophysics Data System (ADS)
Nishida, Masahiro; Hino, Yuki; Todo, Mitsugu
2015-09-01
In Japan, the most common articular disease is knee osteoarthritis. Among many treatment methodologies, tissue engineering and regenerative medicine have recently received a lot of attention. In this field, cells and scaffolds are important, both ex vivo and in vivo. From the viewpoint of effective treatment, in addition to histological features, the compatibility of mechanical properties is also important. In this study, the dynamic and static compressive properties of bovine articular cartilage-cancellous bone layered tissue were measured using a universal testing machine and a split Hopkinson pressure bar method. The compressive behaviors of bovine articular cartilage-cancellous bone layered tissue were examined. The effects of strain rate on the maximum stress and the slope of stress-strain curves of the bovine articular cartilage-cancellous bone layered tissue were discussed.
World-trade web: Topological properties, dynamics, and evolution
NASA Astrophysics Data System (ADS)
Fagiolo, Giorgio; Reyes, Javier; Schiavo, Stefano
2009-03-01
This paper studies the statistical properties of the web of import-export relationships among world countries using a weighted-network approach. We analyze how the distributions of the most important network statistics measuring connectivity, assortativity, clustering, and centrality have coevolved over time. We show that all node-statistic distributions and their correlation structure have remained surprisingly stable in the last 20years —and are likely to do so in the future. Conversely, the distribution of (positive) link weights is slowly moving from a log-normal density towards a power law. We also characterize the autoregressive properties of network-statistics dynamics. We find that network-statistics growth rates are well-proxied by fat-tailed densities like the Laplace or the asymmetric exponential power. Finally, we find that all our results are reasonably robust to a few alternative, economically meaningful, weighting schemes.
Static and Dynamical Properties of heavy actinide Monopnictides of Lutetium
NASA Astrophysics Data System (ADS)
Mir, Showkat H.; Jha, Prakash C.; Islam, M. S.; Banarjee, Amitava; Luo, Wei; Dabhi, Shweta D.; Jha, Prafulla K.; Ahuja, R.
2016-07-01
In this work, density functional theory within the framework of generalized gradient approximation has been used to investigate the structural, elastic, mechanical, and phonon properties of lutetium monopnictides in rock-salt crystal structure. The spin orbit coupling and Hubbard-U corrections are included to correctly predict the essential properties of these compounds. The elastic constants, Young’s modulus E, Poisson’s ratio v, shear modulus G, anisotropy factor A and Pugh’s ratio are computed. We found that all lutetium monopnictides are anisotropic and show brittle character. From the wave velocities along [100], [110] and [111] directions, melting temperature of lutetium monopnictides are predicted. Dynamical stability of these monopnictides has been studied by density functional perturbation theory.
Static and Dynamical Properties of heavy actinide Monopnictides of Lutetium
Mir, Showkat H.; Jha, Prakash C.; Islam, M. S.; Banarjee, Amitava; Luo, Wei; Dabhi, Shweta D.; Jha, Prafulla K.; Ahuja, R.
2016-01-01
In this work, density functional theory within the framework of generalized gradient approximation has been used to investigate the structural, elastic, mechanical, and phonon properties of lutetium monopnictides in rock-salt crystal structure. The spin orbit coupling and Hubbard-U corrections are included to correctly predict the essential properties of these compounds. The elastic constants, Young’s modulus E, Poisson’s ratio v, shear modulus G, anisotropy factor A and Pugh’s ratio are computed. We found that all lutetium monopnictides are anisotropic and show brittle character. From the wave velocities along [100], [110] and [111] directions, melting temperature of lutetium monopnictides are predicted. Dynamical stability of these monopnictides has been studied by density functional perturbation theory. PMID:27384709
Static and Dynamical Properties of heavy actinide Monopnictides of Lutetium.
Mir, Showkat H; Jha, Prakash C; Islam, M S; Banarjee, Amitava; Luo, Wei; Dabhi, Shweta D; Jha, Prafulla K; Ahuja, R
2016-01-01
In this work, density functional theory within the framework of generalized gradient approximation has been used to investigate the structural, elastic, mechanical, and phonon properties of lutetium monopnictides in rock-salt crystal structure. The spin orbit coupling and Hubbard-U corrections are included to correctly predict the essential properties of these compounds. The elastic constants, Young's modulus E, Poisson's ratio v, shear modulus G, anisotropy factor A and Pugh's ratio are computed. We found that all lutetium monopnictides are anisotropic and show brittle character. From the wave velocities along [100], [110] and [111] directions, melting temperature of lutetium monopnictides are predicted. Dynamical stability of these monopnictides has been studied by density functional perturbation theory. PMID:27384709
Static and Dynamical Properties of heavy actinide Monopnictides of Lutetium.
Mir, Showkat H; Jha, Prakash C; Islam, M S; Banarjee, Amitava; Luo, Wei; Dabhi, Shweta D; Jha, Prafulla K; Ahuja, R
2016-07-07
In this work, density functional theory within the framework of generalized gradient approximation has been used to investigate the structural, elastic, mechanical, and phonon properties of lutetium monopnictides in rock-salt crystal structure. The spin orbit coupling and Hubbard-U corrections are included to correctly predict the essential properties of these compounds. The elastic constants, Young's modulus E, Poisson's ratio v, shear modulus G, anisotropy factor A and Pugh's ratio are computed. We found that all lutetium monopnictides are anisotropic and show brittle character. From the wave velocities along [100], [110] and [111] directions, melting temperature of lutetium monopnictides are predicted. Dynamical stability of these monopnictides has been studied by density functional perturbation theory.
World-trade web: topological properties, dynamics, and evolution.
Fagiolo, Giorgio; Reyes, Javier; Schiavo, Stefano
2009-03-01
This paper studies the statistical properties of the web of import-export relationships among world countries using a weighted-network approach. We analyze how the distributions of the most important network statistics measuring connectivity, assortativity, clustering, and centrality have coevolved over time. We show that all node-statistic distributions and their correlation structure have remained surprisingly stable in the last 20 years -and are likely to do so in the future. Conversely, the distribution of (positive) link weights is slowly moving from a log-normal density towards a power law. We also characterize the autoregressive properties of network-statistics dynamics. We find that network-statistics growth rates are well-proxied by fat-tailed densities like the Laplace or the asymmetric exponential power. Finally, we find that all our results are reasonably robust to a few alternative, economically meaningful, weighting schemes.
Dynamic linear viscoelastic properties and extensional failure of asphalt binders
NASA Astrophysics Data System (ADS)
Ruan, Yonghong
Billions of dollars are spent annually in USA to maintain old pavements that are badly cracked. In order to reduce this expenditure, it is desirable to have criteria for selecting asphalts with superior cracking resistance that will provide pavements with longer durability. Literature reports indicate that the ductility of binders recovered from asphalt pavements correlates with cracking failure. However, ductility measurement is a time and material consuming process, and subject to reproducibility difficulties, as are all failure tests. In addition, ductility measurement does not belong to the currently used Superpave(TM) specification. Correlations between ductility and dynamic viscoelastic properties (measured with the dynamic shear rheometer, DSR), which are much easier and faster to perform and may be included into the Superpave(TM) system, are studied for both straight and modified binders. Ductility correlates quite well with G'/(eta '/G') for conventional asphalt binders aged at different conditions, especially when ductility is below 10 cm. However, for modified asphalts, there is no universal correlation between ductility and G'/(eta'/G'), even in the low ductility region. As far as the asphalt binder in pavement is concerned, the loss due to oxidative aging of its ductility is an important reason for pavement cracking. Polymer modification modifies the rheological and oxidative hardening properties of asphalt binders. The effect of polymeric modifiers on various properties of asphalt binders was investigated. Modifiers studied were diblock poly (styrene-b-butadiene) rubber (SBR), triblock poly (styrene-b-butadiene-b-styrene) (SBS), and tire rubber. Polymer modified binders have a lower hardening and oxidation rate than their corresponding base asphalts. In addition, modified binders have lower hardening susceptibility compared with their base materials and in some cases the results can be dramatic. Polymer modification improves asphalt binders' shear
Nodal Quasiparticle Meltdown in Ultra-High Resolution Pump-Probe Angle-Resolved Photoemission
Graf, Jeff; Jozwiak, Chris; Smallwood, Chris L.; Eisaki, H.; Kaindl, Robert A.; Lee, Dung-Hai; Lanzara, Alessandra
2011-06-03
High-T{sub c} cuprate superconductors are characterized by a strong momentum-dependent anisotropy between the low energy excitations along the Brillouin zone diagonal (nodal direction) and those along the Brillouin zone face (antinodal direction). Most obvious is the d-wave superconducting gap, with the largest magnitude found in the antinodal direction and no gap in the nodal direction. Additionally, while antin- odal quasiparticle excitations appear only below T{sub c}, superconductivity is thought to be indifferent to nodal excitations as they are regarded robust and insensitive to T{sub c}. Here we reveal an unexpected tie between nodal quasiparticles and superconductivity using high resolution time- and angle-resolved photoemission on optimally doped Bi{sub 2}Sr{sub 2}CaCu{sub 2}O{sub 8+{delta}} . We observe a suppression of the nodal quasiparticle spectral weight following pump laser excitation and measure its recovery dynamics. This suppression is dramatically enhanced in the superconducting state. These results reduce the nodal-antinodal dichotomy and challenge the conventional view of nodal excitation neutrality in superconductivity. The electronic structures of high-Tc cuprates are strongly momentum-dependent. This is one reason why the momentum-resolved technique of angle-resolved photoemission spectroscopy (ARPES) has been a central tool in the field of high-temperature superconductivity. For example, coherent low energy excitations with momenta near the Brillouin zone face, or antinodal quasiparticles (QPs), are only observed below T{sub c} and have been linked to superfluid density. They have therefore been the primary focus of ARPES studies. In contrast, nodal QPs, with momenta along the Brillouin zone diagonal, have received less attention and are usually regarded as largely immune to the superconducting transition because they seem insensitive to perturbations such as disorder, doping, isotope exchange, charge ordering, and temperature. Clearly
Thermally induced changes in dynamic mechanical properties of native silks.
Guan, Juan; Porter, David; Vollrath, Fritz
2013-03-11
Dynamic mechanical thermal analysis (DMTA) on individual native silk fibers demonstrates changes in the dynamic mechanical properties of storage modulus and loss tangent as a function of temperature and temperature history ranging from -100 to 250 °C. These property changes are linked quantitatively to two main types of change in the silk structure. First, the evaporation of water with increasing temperature up to 100 °C increases the storage modulus and removes two characteristic loss tangent peaks at -60 and +60 °C. Second, various discrete loss tangent peaks in the range 150-220 °C are associated with specific disordered silk structures that are removed or converted to a limiting high-temperature relaxed structure by the combination of increasing temperature and static load in the DMTA tests. The results identify important origins of silk filament quality based on the analysis of measurements that can be traced back to differences in production and processing history. PMID:23405856
Dynamic viscoelastic properties of vinyl polysiloxane denture soft lining materials.
Abe, Y; Taji, T; Hiasa, K; Tsuga, K; Akagawa, Y
2009-12-01
The aim of this study was to investigate the dynamic viscoelastic properties of seven commercially available vinyl polysiloxane denture soft lining materials. Five rectangular specimens (2 x 10 x 30 mm) were prepared from each material. The complex modulus E* (MPa) and loss tangent (tan delta) of each specimen were determined with a non-resonance forced vibration method using an automatic dynamic viscoelastometer at 1 Hz after 1 day of dry storage, and after 1, 30, 60, 90 and 180 days of wet storage at 37 degrees C. All data were analysed using one-way anova and Bonferroni/Dunn's test for multiple comparisons with a significance level of P < 0.01. All materials varied widely in terms of viscoelasticities and showed both an increase in E* and a decrease in tan delta at 1 Hz after the 1-day wet storage. After 60 days of wet storage, both E* and tan delta did not change significantly. The stiffer materials (>30% filler content) with high E* values (>2.00 MPa) showed elastic behaviour with tan delta values of around 0.03. The softer materials (6% filler content) with high tan delta values (initial value > 0.10) showed viscous behaviour and were easily affected by water absorption after the 1-day wet storage. It can be concluded that for the proper selection of vinyl polysiloxane denture soft lining materials, it is very important to evaluate the viscoelastic properties after 60 days of wet storage. PMID:19840358
Miscibility and dynamical properties of cellulose acetate/plasticizer systems.
Bao, Cong Yu; Long, Didier R; Vergelati, Caroll
2015-02-13
Due to its biodegradability and renewability, a great interest has been devoted to investigating cellulose acetate in order to expand its potential applications. In addition, secondary cellulose acetate (CDA) could also be considered as a model system for strongly polar polymer system. The dynamical behavior of CDA is supposed to be governed by H-bonding and dipolar interaction network. Due to their high glass transition temperature, cellulose acetate-based systems are processed when blended with plasticizers. It is thus of utmost importance to study the miscibility and plasticizing effects of various molecules. We prepared CDA films via solvent casting method with diethyl phthalate as the plasticizer. Miscibility diagrams were established by calorimetry and thermo-mechanical (DMTA) experiments. Dynamical properties were analyzed by DMTA and broadband dielectric spectroscopy. We could identify the α-relaxation of these CDA-plasticizer systems in the frequency range from 0.06 Hz to 10(6)Hz, which allowed for describing the dynamics in the so-called Williams-Landel-Ferry/Vogel-Fulcher-Tammann regime.
Effect of dynamical interactions on integrated properties of globular clusters
NASA Astrophysics Data System (ADS)
Zhuang, Yulong; Zhang, Fenghui; Anders, Peter; Ruan, Zhifeng; Cheng, Liantao; Kang, Xiaoyu
2015-02-01
Globular clusters (GCs) are generally treated as natural validators of simple stellar population (SSP) models. However, there are still some differences between real GCs and SSPs. In this work, we use a direct N-body simulation code NBODY6 to study the influences of dynamical interactions, metallicity and primordial binaries on Milky Way GCs' integrated properties. Our models start with N = 100 000 stars, covering a metallicity range Z = 0.0001 ˜ 0.02, a subset of our models contain primordial binaries, resulting in a binary fraction as currently observed at a model age of GCs. Stellar evolution and external tidal field representative for an average Milky Way GC are taken into consideration. The integrated colours and Lick indices are calculated using BaSeL and Bluered stellar spectral libraries separately. By including dynamical interactions, our model clusters show integrated features (i.e. colours up to 0.01 mag bluer, Hβ up to 0.1 Å greater and [MgFe]' 0.05 Å smaller) making the clusters appear slightly younger than the model clusters without dynamical interactions. This effect is caused mainly by the preferential loss of low-mass stars which have a stronger contribution to redder passbands as well as different spectral features compared to higher mass stars. In addition, this effect is larger at lower metallicities. On the contrary, the incorporation of primordial binaries reduces this effect.
NASA Astrophysics Data System (ADS)
Heenen, P.-H.; Janssens, R. V. F.
1998-01-01
The properties of superdeformed bands in 191,192Hg and 192,193Tl have been studied using the cranked Hartree-Fock-Bogoliubov method with the Lipkin-Nogami prescription, the Skm* interaction, and a surface-delta, density-dependent pairing force. In particular, quasiparticle excitations involving intruder orbitals are analyzed in detail. Comparisons between data and calculations are performed for J (2) moments, quadrupole moments, spins, transition energies, and alignments.
Temporal dynamics of connectivity and epidemic properties of growing networks.
Fotouhi, Babak; Shirkoohi, Mehrdad Khani
2016-01-01
Traditional mathematical models of epidemic disease had for decades conventionally considered static structure for contacts. Recently, an upsurge of theoretical inquiry has strived towards rendering the models more realistic by incorporating the temporal aspects of networks of contacts, societal and online, that are of interest in the study of epidemics (and other similar diffusion processes). However, temporal dynamics have predominantly focused on link fluctuations and nodal activities, and less attention has been paid to the growth of the underlying network. Many real networks grow: Online networks are evidently in constant growth, and societal networks can grow due to migration flux and reproduction. The effect of network growth on the epidemic properties of networks is hitherto unknown, mainly due to the predominant focus of the network growth literature on the so-called steady state. This paper takes a step towards alleviating this gap. We analytically study the degree dynamics of a given arbitrary network that is subject to growth. We use the theoretical findings to predict the epidemic properties of the network as a function of time. We observe that the introduction of new individuals into the network can enhance or diminish its resilience against endemic outbreaks and investigate how this regime shift depends upon the connectivity of newcomers and on how they establish connections to existing nodes. Throughout, theoretical findings are corroborated with Monte Carlo simulations over synthetic and real networks. The results shed light on the effects of network growth on the future epidemic properties of networks and offers insights for devising a priori immunization strategies. PMID:26871086
Temporal dynamics of connectivity and epidemic properties of growing networks
NASA Astrophysics Data System (ADS)
Fotouhi, Babak; Shirkoohi, Mehrdad Khani
2016-01-01
Traditional mathematical models of epidemic disease had for decades conventionally considered static structure for contacts. Recently, an upsurge of theoretical inquiry has strived towards rendering the models more realistic by incorporating the temporal aspects of networks of contacts, societal and online, that are of interest in the study of epidemics (and other similar diffusion processes). However, temporal dynamics have predominantly focused on link fluctuations and nodal activities, and less attention has been paid to the growth of the underlying network. Many real networks grow: Online networks are evidently in constant growth, and societal networks can grow due to migration flux and reproduction. The effect of network growth on the epidemic properties of networks is hitherto unknown, mainly due to the predominant focus of the network growth literature on the so-called steady state. This paper takes a step towards alleviating this gap. We analytically study the degree dynamics of a given arbitrary network that is subject to growth. We use the theoretical findings to predict the epidemic properties of the network as a function of time. We observe that the introduction of new individuals into the network can enhance or diminish its resilience against endemic outbreaks and investigate how this regime shift depends upon the connectivity of newcomers and on how they establish connections to existing nodes. Throughout, theoretical findings are corroborated with Monte Carlo simulations over synthetic and real networks. The results shed light on the effects of network growth on the future epidemic properties of networks and offers insights for devising a priori immunization strategies.
Temporal dynamics of connectivity and epidemic properties of growing networks.
Fotouhi, Babak; Shirkoohi, Mehrdad Khani
2016-01-01
Traditional mathematical models of epidemic disease had for decades conventionally considered static structure for contacts. Recently, an upsurge of theoretical inquiry has strived towards rendering the models more realistic by incorporating the temporal aspects of networks of contacts, societal and online, that are of interest in the study of epidemics (and other similar diffusion processes). However, temporal dynamics have predominantly focused on link fluctuations and nodal activities, and less attention has been paid to the growth of the underlying network. Many real networks grow: Online networks are evidently in constant growth, and societal networks can grow due to migration flux and reproduction. The effect of network growth on the epidemic properties of networks is hitherto unknown, mainly due to the predominant focus of the network growth literature on the so-called steady state. This paper takes a step towards alleviating this gap. We analytically study the degree dynamics of a given arbitrary network that is subject to growth. We use the theoretical findings to predict the epidemic properties of the network as a function of time. We observe that the introduction of new individuals into the network can enhance or diminish its resilience against endemic outbreaks and investigate how this regime shift depends upon the connectivity of newcomers and on how they establish connections to existing nodes. Throughout, theoretical findings are corroborated with Monte Carlo simulations over synthetic and real networks. The results shed light on the effects of network growth on the future epidemic properties of networks and offers insights for devising a priori immunization strategies.
Source conductance scaling for high frequency superconducting quasiparticle receivers
NASA Technical Reports Server (NTRS)
Ke, Qing; Feldman, M. J.
1992-01-01
It has been suggested that the optimum source conductance G(sub s) for the superconductor-insulator-superconductor (SIS) quasiparticle mixer should have a l/f dependence. This would imply that the critical current density of SIS junctions used for mixing should increase as frequency squared, a stringent constraint on the design of submillimeter SIS mixers, rather than in simple proportion to frequency as previously believed. We have used Tucker's quantum theory of mixing for extensive numerical calculations to determine G(sub s) for an optimized SIS receiver. We find that G(sub s) is very roughly independent of frequency (except for the best junctions at low frequency), and discuss the implications of our results for the design of submillimeter SIS mixers.
Multiple magnetic impurities on surfaces: Scattering and quasiparticle interference
NASA Astrophysics Data System (ADS)
Mitchell, Andrew K.; Derry, Philip G.; Logan, David E.
2015-06-01
We study systems of multiple interacting quantum impurities deposited on a metallic surface in a three-dimensional host. For the real-space two-impurity problem, using numerical renormalization group calculations, a rich range of behavior is shown to arise due to the interplay between Kondo physics and effective Ruderman-Kittel-Kasuya-Yosida interactions—provided the impurity separation is small. Such calculations allow identification of the minimum impurity separation required for a description in terms of independent impurities, and thereby the onset of the "dilute-impurity limit" in many-impurity systems. A "dilute-cluster" limit is also identified in systems with higher impurity density, where interimpurity interactions are important only within independent clusters. We calculate the quasiparticle interference due to two and many impurities, and explore the consequences of the independent impurity and cluster paradigms. Our results provide a framework to investigate the effects of disorder due to interacting impurities at experimentally relevant surface coverages.
Search for electron liquids with non-Abelian quasiparticles
NASA Astrophysics Data System (ADS)
Wójs, Arkadiusz
2010-03-01
We use exact numerical diagonalization in the search of fractional quantum Hall states with non-Abelian quasiparticle statistics. For the (most promising) states in a partially filled second Landau level, the search is narrowed to the range of filling factors 7/3 < ve < 8/3. In this range, the analysis of energy spectra and correlation functions, calculated including finite width and Landau level mixing, supports the prominent non-Abelian candidates at ve = 5/2 (paired Moore-Read "pfafian" state) and 12/5 (clustered Read-Rezayi "parafermion" state). Outside of this range, the noninteracting composite fermion model with four attached flux quanta is validated, yielding the family of quantum liquids with fractional, but Abelian statistics. The borderline ve = 7/3 state is shown to be adiabatically connected to the Laughlin liquid, but its short-range correlations are significantly different.
Quasiparticle current and phase locking of intrinsic Josephson junctions
NASA Astrophysics Data System (ADS)
Seidel, P.; Grib, A. N.; Shukrinov, Yu. M.; Scherbel, J.; Hübner, U.; Schmidl, F.
2001-09-01
On the base of our experiments on thin film Josephson junctions in mesa geometry we discuss the quasiparticle branches of the intrinsic arrays within a tunnelling model using d-wave superconductor density of states. We find temperature dependent current contributions and a zero bias anomaly. The coherent behaviour is studied for intrinsic arrays with an additional side-wall shunt. The existence of thresholds of phase locking at small as well as at large inductances is demonstrated. We discuss the problems with experimental realisation of the shunts as well as with an alternative concept to enhance phase locking in such arrays towards application as oscillators in the frequency range up to some THz.
Conformational properties of cyclooctane: a molecular dynamics simulation study
NASA Astrophysics Data System (ADS)
Bharadwaj, Rishikesh K.
Atomistic molecular dynamics simulations have been used to elucidate the conformational properties of cyclooctane in the gas and bulk liquid phases. Accurate reproduction of the gas phase structure, and of the liquid phase densities and solubility parameters have been used as prerequisites to the prediction of conformational properties. The gas phase results clearly indicate the presence of a conformational mixture consisting of the crown, boat-chair, twist-boat-chair and boat-boat conformers at all temperatures (161, 313 and 400K) studied. The fraction of the crown family of conformers was found to be relatively insensitive to temperature. However, the relative concentrations of the twist-boat-chair and boat-chair conformations was found to be highly temperature dependent with the boat-chair being favoured at low temperatures. Bulk packing was found to have a profound effect on the conformational properties in the liquid phase. At the temperatures studied(313 and 400K) the boat-chair family was predominant, with the crown and boat families being essentially absent. The twist-boatchair conformation was detected in the liquid phase at both temperatures. The pseudorotation pathway for the twist-boat-chair to boat-chair interconversion was prevalent in both gas and liquid phases establishing the conformational flexibility and the relative importance of the twist-boat-chair conformer in comparison to the crown family. The study successfully explains the separate experimental findings in both the gas and liquid phases of cyclooctane.
NASA Astrophysics Data System (ADS)
Wan, Wu-Bing; Lv, Hong-Hong; Merlitz, Holger; Wu, Chen-Xu
2016-10-01
By defining a topological constraint value (rn), the static and dynamic properties of a polymer brush composed of moderate or short chains with different topological ring structures are studied using molecular dynamics simulation, and a comparison with those of linear polymer brush is also made. For the center-of-mass height of the ring polymer brush scaled by chain length h ˜ N ν , there is no significant difference of exponent from that of a linear brush in the small topological constraint regime. However, as the topological constraint becomes stronger, one obtains a smaller exponent. It is found that there exists a master scaling power law of the total stretching energy scaled by chain length N for moderate chain length regime, F ene ˜ Nρ ν , for ring polymer brushes, but with a larger exponent ν than 5/6, indicating an influence of topological constraint to the dynamic properties of the system. A topological invariant of free energy scaled by
Martí, J; Nagy, G; Guàrdia, E; Gordillo, M C
2006-11-30
Electric and dielectric properties and microscopic dynamics of liquid water confined between graphite slabs are analyzed by means of molecular dynamics simulations for several graphite-graphite separations at ambient conditions. The electric potential across the interface shows oscillations due to water layering, and the overall potential drop is about -0.28 V. The total dielectric constant is larger than the corresponding value for the bulklike internal region of the system. This is mainly due to the preferential orientations of water nearest the graphite walls. Estimation of the capacitance of the system is reported, indicating large variations for the different adsorption layers. The main trend observed concerning water diffusion is 2-fold: on one hand, the overall diffusion of water is markedly smaller for the closest graphite-graphite separations, and on the other hand, water molecules diffuse in interfaces slightly slower than those in the bulklike internal areas. Molecular reorientational times are generally larger than those corresponding to those of unconstrained bulk water. The analysis of spectral densities revealed significant spectral shifts, compared to the bands in unconstrained water, in different frequency regions, and associated to confinement effects. These findings are important because of the scarce information available from experimental, theoretical, and computer simulation research into the dielectric and dynamical properties of confined water.
Dynamic properties of bacterial pili measured by optical tweezers
NASA Astrophysics Data System (ADS)
Fallman, Erik G.; Andersson, Magnus J.; Schedin, Staffan S.; Jass, Jana; Uhlin, Bernt Eric; Axner, Ove
2004-10-01
The ability of uropathogenic Escherichia coli (UPEC) to cause urinary tract infections is dependent on their ability to colonize the uroepithelium. Infecting bacteria ascend the urethra to the bladder and then kidneys by attaching to the uroepithelial cells via the differential expression of adhesins. P pili are associated with pyelonephritis, the more severe infection of the kidneys. In order to find means to treat pyelonephritis, it is therefore of interest to investigate the properties P pili. The mechanical behavior of individual P pili of uropathogenic Escherichia coli has recently been investigated using optical tweezers. P pili, whose main part constitutes the PapA rod, composed of ~1000 PapA subunits in a helical arrangement, are distributed over the bacterial surface and mediate adhesion to host cells. We have earlier studied P pili regarding its stretching/elongation properties where we have found and characterized three different elongation regions, of which one constitute an unfolding of the quaternary (helical) structure of the PapA rod. It was shown that this unfolding takes place at an elongation independent force of 27 +/- 2 pN. We have also recently performed studies on its folding properties and shown that the unfolding/folding of the PapA rod is completely reversible. Here we present a study of the dynamical properties of the PapA rod. We show, among other things, that the unfolding force increases and that the folding force decreases with the speed of unfolding and folding respectively. Moreover, the PapA rod can be folded-unfolded a significant number of times without loosing its characteristics, a phenomenon that is believed to be important for the bacterium to keep close contact to the host tissue and consequently helps the bacterium to colonize the host tissue.
Quantum molecular dynamics simulations of thermophysical properties of fluid ethane
NASA Astrophysics Data System (ADS)
Zhang, Yujuan; Wang, Cong; Zheng, Fawei; Zhang, Ping
2012-12-01
We have performed first-principles molecular-dynamics simulations based on density-functional theory to study the thermophysical properties of ethane under extreme conditions. We present results for the equation of state of fluid ethane in the warm dense region. The optical conductivity is calculated via the Kubo-Greenwood formula from which the dc conductivity and optical reflectivity are derived. The close correlation between the nonmetal-metal transition of ethane and its decomposition, that ethane dissociates significantly into molecular and/or atomic hydrogen and some long alkane chains, has been systematically studied by analyzing the optical conductivity spectra, pair correlation functions, electronic density of states, and charge density distribution of fluid ethane.
Anisotropic mechanical properties of graphene: a molecular dynamics study
NASA Astrophysics Data System (ADS)
Yu, Ming; Zeng, Anna; Zeng, Kevin
2014-03-01
The anisotropic mechanical properties of monolayer graphene with different shapes have been studied using an efficient quantum mechanics molecular dynamics scheme based on a semi-empirical Hamiltonian (refereed as SCED-LCAO) [PRB 74, 15540; PHYSE 42, 1]. We have found the anisotropic nature of the membrane stress. The stresses along the armchair direction are slightly stronger than that along the zigzag direction, showing strong direction selectivity. The graphene with the rectangular shape could sustain strong load (i . e ., 20%) in both armchair and zigzag directions. The graphene with the rhombus shape show large difference in the strain direction: it will quickly crack after 18 % of strain in armchair the direction, but slowly destroyed after 20% in the zigzag direction. The obtained 2D Young's modulus at infinitesimal strain and the third-order (effective nonlinear) elastic modulus are in good consistent with the experimental observation.
Properties and applications of fast rotors in dynamical optics (abstract)
Csonka, P. L.
1989-07-01
The term ''dynamical optics'' is defined as a set of optical elements at least one of which is nonstationary as seen from the laboratory. Present technology allows the construction of fast rotating mirrors as components in dynamical optical systems. Calculations show that such systems can be used to achieve subpicosecond x-ray pulses and extremely high instantaneous intensities, and, alternatively they can be utilized to saturate the transverse coherence of x-ray beams thereby making possible to perform certain interference experiments. Some properties and additional applications of fast rotating mirrors are discussed: (1) The focusing properties of rotating mirrors can differ significantly from those of stationary reflectors, even though the mirrors are, of course, nonrelativistic. A small (diameter /lt/1 mm) plane mirror when rotating can have a focal length /ital f//sub /ital m// down to a few meters. By changing the speed of rotation, the focal length can be altered continuously from its minimum value, /ital f//sub /ital m//, through infinity (when the mirror is at rest) to /minus//ital f//sub /ital m// (when it's rotation is reversed). Thus, mirrors can be constructed which can be made to both focus and defocus with continuously and accurately variable focal length. (2) Rotating mirrors will induce a frequency change /Delta//omega/ in the reflected beam, allowing one in principle to tune across resonance lines, and also ''active monochromatization'' of x-rays, i.e., increasing the spectral intensity in a selected range, while decreasing it outside that range, all this without any change in the total photon beam intensity. This option is of interest when the total photon intensity cannot be increased beyond a certain limit, high resolution monochromatization is available, and large spectral density is called for in a chosen frequency range.
Xie, Jun Yu; Ding, Guang Hong; Karttunen, Mikko
2014-03-01
Membranes' response to lateral tension, and eventual rupture, remains poorly understood. In this study, pure dipalmitoylphosphatidylcholine (DPPC) lipid bilayers, under tension/pressure, were studied using molecular dynamics (MD) simulations. The irreversible membrane breakdown is demonstrated to depend on the amplitude of lateral tension, loading rate, and the size of the bilayer. In all of our simulations, -200bar lateral pressure was found to be enough to rupture lipid membrane regardless of the loading rate or the membrane size. Loading rate and membrane size had a significant impact on rupture. A variety of dynamic properties of lipid molecules, probability distribution of area per lipid particularly, have been determined, and found to be fundamental for describing membrane behavior in detail, thus providing the quantitative description for the requirement of membrane rupture.
Structural and dynamical properties of liquid Al-Au alloys
NASA Astrophysics Data System (ADS)
Peng, H. L.; Voigtmann, Th.; Kolland, G.; Kobatake, H.; Brillo, J.
2015-11-01
We investigate temperature- and composition-dependent structural and dynamical properties of Al-Au melts. Experiments are performed to obtain accurate density and viscosity data. The system shows a strong negative excess volume, similar to other Al-based binary alloys. We develop a molecular-dynamics (MD) model of the melt based on the embedded-atom method (EAM), gauged against the available experimental liquid-state data. A rescaling of previous EAM potentials for solid-state Au and Al improves the quantitative agreement with experimental data in the melt. In the MD simulation, the admixture of Au to Al can be interpreted as causing a local compression of the less dense Al system, driven by less soft Au-Au interactions. This local compression provides a microscopic mechanism explaining the strong negative excess volume of the melt. We further discuss the concentration dependence of self- and interdiffusion and viscosity in the MD model. Al atoms are more mobile than Au, and their increased mobility is linked to a lower viscosity of the melt.
Rapid cable tension estimation using dynamic and mechanical properties
NASA Astrophysics Data System (ADS)
Martínez-Castro, Rosana E.; Jang, Shinae; Christenson, Richard E.
2016-04-01
Main tension elements are critical to the overall stability of cable-supported bridges. A dependable and rapid determination of cable tension is desired to assess the state of a cable-supported bridge and evaluate its operability. A portable smart sensor setup is presented to reduce post-processing time and deployment complexity while reliably determining cable tension using dynamic characteristics extracted from spectral analysis. A self-recording accelerometer is coupled with a single-board microcomputer that communicates wirelessly with a remote host computer. The portable smart sensing device is designed such that additional algorithms, sensors and controlling devices for various monitoring applications can be installed and operated for additional structural assessment. The tension-estimating algorithms are based on taut string theory and expand to consider bending stiffness. The successful combination of cable properties allows the use of a cable's dynamic behavior to determine tension force. The tension-estimating algorithms are experimentally validated on a through-arch steel bridge subject to ambient vibration induced by passing traffic. The tension estimation is determined in well agreement with previously determined tension values for the structure.
Lattice dynamics and elastic properties of the 4f electron system: CeN
NASA Astrophysics Data System (ADS)
Kanchana, V.; Vaitheeswaran, G.; Zhang, Xinxin; Ma, Yanming; Svane, A.; Eriksson, O.
2011-11-01
The electronic structure, structural stability, and lattice dynamics of cerium mononitride are investigated using ab initio density-functional methods involving an effective potential derived from the generalized gradient approximation and without special treatment for the 4f states. The 4f states are hence allowed to hop from site to site, without an on-site Hubbard U, and contribute to the bonding, in a picture often referred to as itinerant. It is argued that this picture is appropriate for CeN at low temperatures, while the anomalous thermal expansion observed at elevated temperatures indicates entropy-driven localization of the Ce f electrons, similar to the behavior of elemental cerium. The elastic constants are predicted from the total energy variation of strained crystals and are found to be large, typical for nitrides. The phonon dispersions are calculated showing no soft modes, and the Grüneisen parameter behaves smoothly. The electronic structure is also calculated using the quasiparticle self-consistent GW approximation (where G denotes the Green's function and W denotes the screened interaction). The Fermi surface of CeN is dominated by large egg-shaped electron sheets centered on the X points, which stem from the p-f mixing around the X point. In contrast, assuming localized f electrons leads to a semimetallic picture with small band overlaps around X.
NASA Astrophysics Data System (ADS)
Gumhalter, Branko; Kovač, Vjekoslav; Caruso, Fabio; Lambert, Henry; Giustino, Feliciano
2016-07-01
Since the earliest implementations of the various GW approximations and cumulant expansion in the calculations of quasiparticle propagators and spectra, several attempts have been made to combine the advantageous properties and results of these two theoretical approaches. While the GW-plus-cumulant approach has proven successful in interpreting photoemission spectroscopy data in solids, the formal connection between the two methods has not been investigated in detail. By introducing a general bijective integral representation of the cumulants, we can rigorously identify at which point these two approximations can be connected for the paradigmatic model of quasiparticle interaction with the dielectric response of the system that has been extensively exploited in recent interpretations of the satellite structures in photoelectron spectra. We establish a protocol for consistent practical implementation of the thus established GW +cumulant scheme and illustrate it by comprehensive state-of-the-art first-principles calculations of intrinsic angle-resolved photoemission spectra from Si valence bands.
Mechanical properties of borophene films: a reactive molecular dynamics investigation
NASA Astrophysics Data System (ADS)
Quy Le, Minh; Mortazavi, Bohayra; Rabczuk, Timon
2016-11-01
The most recent experimental advances could provide ways for the fabrication of several atomic thick and planar forms of boron atoms. For the first time, we explore the mechanical properties of five types of boron films with various vacancy ratios ranging from 0.1–0.15, using molecular dynamics simulations with ReaxFF force field. It is found that the Young’s modulus and tensile strength decrease with increasing the temperature. We found that boron sheets exhibit an anisotropic mechanical response due to the different arrangement of atoms along the armchair and zigzag directions. At room temperature, 2D Young’s modulus and fracture stress of these five sheets appear in the range 63–136 N m‑1 and 12–19 N m‑1, respectively. In addition, the strains at tensile strength are in the ranges of 9%–14%, 11%–19%, and 10%–16% at 1, 300, and 600 K, respectively. This investigation not only reveals the remarkable stiffness of 2D boron, but establishes relations between the mechanical properties of the boron sheets to the loading direction, temperature and atomic structures.
Mechanical properties of borophene films: a reactive molecular dynamics investigation.
Le, Minh Quy; Mortazavi, Bohayra; Rabczuk, Timon
2016-11-01
The most recent experimental advances could provide ways for the fabrication of several atomic thick and planar forms of boron atoms. For the first time, we explore the mechanical properties of five types of boron films with various vacancy ratios ranging from 0.1-0.15, using molecular dynamics simulations with ReaxFF force field. It is found that the Young's modulus and tensile strength decrease with increasing the temperature. We found that boron sheets exhibit an anisotropic mechanical response due to the different arrangement of atoms along the armchair and zigzag directions. At room temperature, 2D Young's modulus and fracture stress of these five sheets appear in the range 63-136 N m(-1) and 12-19 N m(-1), respectively. In addition, the strains at tensile strength are in the ranges of 9%-14%, 11%-19%, and 10%-16% at 1, 300, and 600 K, respectively. This investigation not only reveals the remarkable stiffness of 2D boron, but establishes relations between the mechanical properties of the boron sheets to the loading direction, temperature and atomic structures. PMID:27678335
Dynamic mechanical and swelling properties of maleated hyaluronic acid hydrogels.
Lin, Hai; Liu, Jun; Zhang, Kai; Fan, Yujiang; Zhang, Xingdong
2015-06-01
A series of maleated hyaluronan (MaHA) are developed by modification with maleic anhydride. The degrees of substitution (DS) of MaHA vary between 7% and 75%. The DS of MaHA is both higher and wider than methacrylated HA derivatives (MeHA) reported in the literature. MaHA hydrogels are then prepared by photopolymerization and their dynamic mechanical and swelling properties of the hydrogels are investigated. The results showed that MaHA hydrogels with moderate DS (25%, 50% and 65%) have higher storage modulus and lower equilibrium swelling ratios than those with either low or high DS (7%, 15% and 75%). Theoretical analyses also suggest a similar pattern among hydrogels with different DS. The results confirm that the increased cross-linking density enhances the strength of hydrogels. Meanwhile, the hydrophilicity of introduced groups during modification and the degree of incomplete crosslinking reaction might have negative impact on the mechanical and swelling properties of MaHA hydrogels.
Transport and divertor properties of the dynamic ergodic divertor
NASA Astrophysics Data System (ADS)
Lehnen, M.; Abdullaev, S.; Biel, W.; de Bock, M. F. M.; Brezinsek, S.; Busch, C.; Classen, I.; Finken, K. H.; von Hellermann, M.; Jachmich, S.; Jakubowski, M.; Jaspers, R.; Koslowski, H. R.; Krämer-Flecken, A.; Kikuchi, Y.; Liang, Y.; Nicolai, A.; Pospieszczyk, A.; Van Rompuy, T.; Samm, U.; Schmitz, O.; Sergienko, G.; Unterberg, B.; Wolf, R.; Zimmermann, O.; TEXTOR Team
2005-12-01
The concept of the dynamic ergodic divertor (DED) is based on plasma edge ergodization by a resonant perturbation. Such a divertor concept is closely related to helical or island divertors in stellerators. The base mode of the DED perturbation field can be m/n = 12/4, 6/2 or 3/1. The 3/1 base mode with its deep penetration of the perturbation field provides the excitation of tearing modes. This topic was presented elsewhere. In this contribution we concentrate on the divertor properties of the DED. We report on the characterization of the topology, transport properties in ergodic fields, impurity transport and density limit behaviour. The 12/4 base where the perturbation is restricted to the plasma edge is suitable for divertor operation. With increasing perturbation field island chains are built up at the resonance layers. Overlapping islands lead to ergodization. The plasma is guided in the laminar region via open field lines of short connection length to the divertor target. The magnetic topology is not only controlled by the coil current but especially by the edge safety factor. For appropriate edge safety factor we observe a strong temperature drop in the plasma edge, indicating an expansion of the laminar region, which is necessary to decouple the divertor plasma from the core plasma. The modifications of the magnetic topology can be directly seen, for example, from carbon emission lines. The magnetic structure is calculated by the ATLAS code and shows good agreement with the experimental findings.
Mechanical properties of borophene films: a reactive molecular dynamics investigation.
Le, Minh Quy; Mortazavi, Bohayra; Rabczuk, Timon
2016-11-01
The most recent experimental advances could provide ways for the fabrication of several atomic thick and planar forms of boron atoms. For the first time, we explore the mechanical properties of five types of boron films with various vacancy ratios ranging from 0.1-0.15, using molecular dynamics simulations with ReaxFF force field. It is found that the Young's modulus and tensile strength decrease with increasing the temperature. We found that boron sheets exhibit an anisotropic mechanical response due to the different arrangement of atoms along the armchair and zigzag directions. At room temperature, 2D Young's modulus and fracture stress of these five sheets appear in the range 63-136 N m(-1) and 12-19 N m(-1), respectively. In addition, the strains at tensile strength are in the ranges of 9%-14%, 11%-19%, and 10%-16% at 1, 300, and 600 K, respectively. This investigation not only reveals the remarkable stiffness of 2D boron, but establishes relations between the mechanical properties of the boron sheets to the loading direction, temperature and atomic structures.
Mechanical properties of Indonesian-made narrow dynamic compression plate.
Dewo, P; van der Houwen, E B; Sharma, P K; Magetsari, R; Bor, T C; Vargas-Llona, L D; van Horn, J R; Busscher, H J; Verkerke, G J
2012-09-01
Osteosynthesis plates are clinically used to fixate and position a fractured bone. They should have the ability to withstand cyclic loads produced by muscle contractions and total body weight. The very high demand for osteosynthesis plates in developing countries in general and in Indonesia in particular necessitates the utilisation of local products. In this paper, we investigated the mechanical properties, i.e. proportional limit and fatigue strength of Indonesian-made Narrow Dynamic Compression Plates (Narrow DCP) as one of the most frequently used osteosynthesis plates, in comparison to the European AO standard plate, and its relationship to geometry, micro structural features and surface defects of the plates. All Indonesian-made plates appeared to be weaker than the standard Narrow DCP because they consistently failed at lower stresses. Surface defects did not play a major role in this, although the polishing of the Indonesian Narrow DCP was found to be poor. The standard plate showed indications of cold deformation from the production process in contrast to the Indonesian plates, which might be the first reason for the differences in strength. This is confirmed by hardness measurements. A second reason could be the use of an inferior version of stainless steel. The Indonesian plates showed lower mechanical behaviour compared to the AO-plates. These findings could initiate the development of improved Indonesian manufactured DCP-plates with properties comparable to commonly used plates, such as the standard European AO-plates.
Microscopic dynamics of synchronization in driven colloids
Juniper, Michael P.N.; Straube, Arthur V.; Besseling, Rut; Aarts, Dirk G.A.L.; Dullens, Roel P.A.
2015-01-01
Synchronization of coupled oscillators has been scrutinized for over three centuries, from Huygens' pendulum clocks to physiological rhythms. One such synchronization phenomenon, dynamic mode locking, occurs when naturally oscillating processes are driven by an externally imposed modulation. Typically only averaged or integrated properties are accessible, leaving underlying mechanisms unseen. Here, we visualize the microscopic dynamics underlying mode locking in a colloidal model system, by using particle trajectories to produce phase portraits. Furthermore, we use this approach to examine the enhancement of mode locking in a flexible chain of magnetically coupled particles, which we ascribe to breathing modes caused by mode-locked density waves. Finally, we demonstrate that an emergent density wave in a static colloidal chain mode locks as a quasi-particle, with microscopic dynamics analogous to those seen for a single particle. Our results indicate that understanding the intricate link between emergent behaviour and microscopic dynamics is key to controlling synchronization. PMID:25994921
Thermal properties and dynamic mechanical properties of ceramic fillers filled epoxy composites
NASA Astrophysics Data System (ADS)
Saidina, D. S.; Mariatti, M.; Juliewatty, J.
2015-07-01
This present study is aimed to enhance the thermal and dynamic mechanical properties of ceramic fillers such as Calcium Copper Titanate, CaCu3Ti4O12 (CCTO) and Barium Titanate (BaTiO3) filled epoxy thin film composites. As can be seen from the results, 20 vol% BaTiO3/epoxy thin film composite showed the lowest coefficient of thermal expansion (CTE) value, the highest decomposition temperature (T5 and Tonset) and weight of residue among the composites as the filler has low CTE value, distributed homogeneously throughout the composite and less voids can be seen between epoxy resin and BaTiO3 filler.
Normal State Spectral Lineshapes of Nodal Quasiparticles in Single Layer Bi2201 Superconductor
Lanzara, A.
2010-04-30
A detailed study of the normal state photoemission lineshapes and quasiparticle dispersion for the single layer Bi{sub 2}Sr{sub 2-x}La{sub x}CuO{sub 6+{delta}}(Bi2201) superconductor is presented. We report the first experimental evidence of a double peak structure and a dip of spectral intensity in the energy distribution curves (EDCs) along the nodal direction. The double peak structure is well identified in the normal state, up to ten times the critical temperature. As a result of the same self-energy effect, a strong mass renormalization of the quasiparticle dispersion, i.e. kink, and an increase of the quasiparticle lifetime in the normal state are also observed. Our results provide unambiguous evidence on the existence of bosonic excitation in the normal state, and support a picture where nodal quasiparticles are strongly coupled to the lattice.
NASA Astrophysics Data System (ADS)
Albright, M.; Kapusta, J. I.
2016-01-01
We develop a flexible quasiparticle theory of transport coefficients of hot hadronic matter at finite baryon density. We begin with a hadronic quasiparticle model which includes a scalar and a vector mean field. Quasiparticle energies and the mean fields depend on temperature and baryon chemical potential. Starting with the quasiparticle dispersion relation, we derive the Boltzmann equation and use the Chapman-Enskog expansion to derive formulas for the shear and bulk viscosities and thermal conductivity. We obtain both relaxation-time approximation formulas and more general integral equations. Throughout the work, we explicitly enforce the Landau-Lifshitz conditions of fit and ensure the theory is thermodynamically self-consistent. The derived formulas should be useful for predicting the transport coefficients of the hadronic phase of matter produced in heavy-ion collisions at the Relativistic Heavy Ion Collider and at other accelerators.
Structural and Dynamic Properties of the Human Prion Protein
Chen, Wei; van der Kamp, Marc W.; Daggett, Valerie
2014-01-01
Prion diseases involve the conformational conversion of the cellular prion protein (PrPC) to its misfolded pathogenic form (PrPSc). To better understand the structural mechanism of this conversion, we performed extensive all-atom, explicit-solvent molecular-dynamics simulations for three structures of the wild-type human PrP (huPrP) at different pH values and temperatures. Residue 129 is polymorphic, being either Met or Val. Two of the three structures have Met in position 129 and the other has Val. Lowering the pH or raising the temperature induced large conformational changes of the C-terminal globular domain and increased exposure of its hydrophobic core. In some simulations, HA and its preceding S1-HA loop underwent large displacements. The C-terminus of HB was unstable and sometimes partially unfolded. Two hydrophobic residues, Phe-198 and Met-134, frequently became exposed to solvent. These conformational changes became more dramatic at lower pH or higher temperature. Furthermore, Tyr-169 and the S2-HB loop, or the X-loop, were different in the starting structures but converged to common conformations in the simulations for the Met-129, but not the Val-129, protein. α-Strands and β-strands formed in the initially unstructured N-terminus. α-Strand propensity in the N-terminus was different between the Met-129 and Val129 proteins, but β-strand propensity was similar. This study reveals detailed structural and dynamic properties of huPrP, providing insight into the mechanism of the conversion of PrPC to PrPSc. PMID:24606939
Harmonic and reactive behavior of the quasiparticle tunnel current in SIS junctions
NASA Astrophysics Data System (ADS)
Rashid, H.; Desmaris, V.; Pavolotsky, A.; Belitsky, V.
2016-04-01
In this paper, we show theoretically and experimentally that the reactive quasiparticle tunnel current of the superconductor tunnel junction could be directly measured at specific bias voltages for the higher harmonics of the quasiparticle tunnel current. We used the theory of quasiparticle tunneling to study the higher harmonics of the quasiparticle tunnel current in superconducting tunnel junction in the presence of rf irradiation. The impact of the reactive current on the harmonic behavior of the quasiparticle tunnel current was carefully studied by implementing a practical model with four parameters to model the dc I-V characteristics of the superconducting tunnel junction. The measured reactive current at the specific bias voltage is in good agreement with our theoretically calculated reactive current through the Kramers-Kronig transform. This study also shows that there is an excellent correspondence between the behavior of the predicted higher harmonics using the previously established theory of quasiparticle tunnel current in superconducting tunnel junctions by J.R. Tucker and M.J. Feldman and the measurements presented in this paper.
Quasiparticle scattering off phase boundaries in epitaxial graphene.
Mahmood, A; Mallet, P; Veuillen, J-Y
2012-02-10
We investigate the electronic structure of terraces of single layer graphene (SLG) by scanning tunnelling microscopy (STM) on samples grown by thermal decomposition of 6H-SiC(0001) crystals in ultra-high vacuum. We focus on the perturbations of the local density of states (LDOS) in the vicinity of edges of SLG terraces. Armchair edges are found to favour intervalley quasiparticle scattering, leading to the (√3 x √3)R30° LDOS superstructure already reported for graphite edges and more recently for SLG on SiC(0001). Using the Fourier transform of LDOS images, we demonstrate that the intrinsic doping of SLG is responsible for a LDOS pattern at the Fermi energy which is more complex than for neutral graphene or graphite, since it combines local (√3 x √3)R30° superstructure and long range beating modulation. Although these features have already been reported by Yang et al (2010 Nano Lett. 10 943-7) we propose here an alternative interpretation based on simple arguments classically used to describe standing wave patterns in standard two-dimensional systems. Finally, we discuss the absence of intervalley scattering off other typical boundaries: zig-zag edges and SLG/bilayer graphene junctions.
Quasiparticle density of states by inversion with maximum entropy method
NASA Astrophysics Data System (ADS)
Sui, Xiao-Hong; Wang, Han-Ting; Tang, Hui; Su, Zhao-Bin
2016-10-01
We propose to extract the quasiparticle density of states (DOS) of the superconductor directly from the experimentally measured superconductor-insulator-superconductor junction tunneling data by applying the maximum entropy method to the nonlinear systems. It merits the advantage of model independence with minimum a priori assumptions. Various components of the proposed method have been carefully investigated, including the meaning of the targeting function, the mock function, as well as the role and the designation of the input parameters. The validity of the developed scheme is shown by two kinds of tests for systems with known DOS. As a preliminary application to a Bi2Sr2CaCu2O8 +δ sample with its critical temperature Tc=89 K , we extract the DOS from the measured intrinsic Josephson junction current data at temperatures of T =4.2 K , 45 K , 55 K , 95 K , and 130 K . The energy gap decreases with increasing temperature below Tc, while above Tc, a kind of energy gap survives, which provides an angle to investigate the pseudogap phenomenon in high-Tc superconductors. The developed method itself might be a useful tool for future applications in various fields.
High-K multi-quasiparticle states in 254No
NASA Astrophysics Data System (ADS)
Clark, R. M.; Gregorich, K. E.; Berryman, J. S.; Ali, M. N.; Allmond, J. M.; Beausang, C. W.; Cromaz, M.; Deleplanque, M. A.; Dragojević, I.; Dvorak, J.; Ellison, P. A.; Fallon, P.; Garcia, M. A.; Gates, J. M.; Gros, S.; Jeppesen, H. B.; Kaji, D.; Lee, I. Y.; Macchiavelli, A. O.; Morimoto, K.; Nitsche, H.; Paschalis, S.; Petri, M.; Stavsetra, L.; Stephens, F. S.; Watanabe, H.; Wiedeking, M.
2010-06-01
We report results from an experiment on the decay of the high-K isomers in 254No. We have been able to establish the decay from the known high-lying four-quasiparticle isomer, which we assign as a K=16 state at an excitation energy of Ex=2.928(3) MeV. The decay of this state passes through a rotational band based on a previously unobserved state at Ex=2.012(2) MeV, which we suggest is based on a two-quasineutron configuration with K=10. This state in turn decays to a rotational band based on the known K=8 isomer, which we infer must also have a two quasineutron configuration. We are able to assign many new gamma-rays associated with the decay of the K=8 isomer, including the identification of a highly K-forbidden ΔK=8 E1 transition to the ground-state band. These results provide valuable new information on the orbitals close to the Fermi surface, pairing correlations, deformation and rotational response, and K-conservation in nuclei of the deformed trans-fermium region.
ARPES view of orbitally resolved quasiparticle lifetimes in iron pnictides
NASA Astrophysics Data System (ADS)
Brouet, Véronique; LeBoeuf, David; Lin, Ping-Hui; Mansart, Joseph; Taleb-Ibrahimi, Amina; Le Fèvre, Patrick; Bertran, François; Forget, Anne; Colson, Dorothée
2016-02-01
We study with angle-resolved photoemission spectroscopy (ARPES) the renormalization and quasiparticle lifetimes of the dx y and dx z/dy z orbitals in two iron pnictides, LiFeAs and Ba (Fe0.92Co0.08 )2As2 (Co8). We find that both quantities depend on orbital character rather than on the position on the Fermi surface (for example, hole or electron pocket). In LiFeAs, the renormalizations are larger for dx y, while they are similar for both types of orbitals in Co8. The most salient feature, which proved robust against all the ARPES caveats we could think of, is that the lifetimes for dx y exhibit a markedly different behavior than those for dx z/dy z. They have smaller values near EF and exhibit larger ω and temperature dependences. While the behavior of dx y is compatible with a Fermi-liquid description, that is not the case for dx z/dy z. This situation should have important consequences for the physics of iron pnictides, which have not been considered up to now. More generally, it raises interesting questions about how a Fermi-liquid regime can be established in a multiband system with small effective bandwidths.
The quasiparticle band dispersion in epitaxial multilayer silicene.
De Padova, Paola; Avila, Jose; Resta, Andrea; Razado-Colambo, Ivy; Quaresima, Claudio; Ottaviani, Carlo; Olivieri, Bruno; Bruhn, Thomas; Vogt, Patrick; Asensio, Maria Carmen; Le Lay, Guy
2013-09-25
The growth of multilayer silicene is an exciting challenge for the future of silicon nano-electronics. Here, we use angle-resolved photoemission spectroscopy to map the entire Brillouin zone (BZ) of (√3 × √3)R30° reconstructed epitaxial multilayer silicene islands, growing on top of the first (3 × 3) reconstructed silicene wetting layer, on Ag(111) substrates. We found Λ- and V-shape linear dispersions, which we relate to the π and π* bands of massless quasiparticles in multilayer silicene, at the BZ centre [Formula: see text] and at all the [Formula: see text] centres of the (√3 × √3)R30° Brillouin zones in the extended scheme, due to folding of the Dirac cones at the [Formula: see text] and [Formula: see text] points of the (1 × 1) silicene BZ. The Fermi velocity of ∼0.3 × 10(6) m s(-1) obtained is highly promising for potential silicene-based devices.
Dynamic tensile material properties of human pelvic cortical bone.
Kemper, Andrew R; McNally, Craig; Duma, Stefan M
2008-01-01
IIn order for finite element models of the human body to predict pelvic injuries accurately, the appropriate material properties must be applied. Therefore, the purpose of this study was to quantify the dynamic material properties of human pelvic cortical bone in tension. In order to accomplish this, a total of 20 tension coupon specimens were obtained from four regions of four human cadaver pelves: anterior ilium wing, posterior ilium wing, superior pubic ramus, and ischium body. For the anterior and posterior regions of the ilium wing, samples were taken in two orientations to investigate any direction dependence. A high-rate servo-hydraulic Material Testing System (MTS) with a custom slack adaptor was used to apply tension loads to failure at a constant loading rate of 0.5 strains/s. The horizontally oriented anterior ilium specimens were found to have a significantly larger ultimate stress (p=0.02), ultimate strain (p>0.01), and modulus (p=0.02) than the vertically oriented anterior ilium specimens. There were no significant differences in ultimate stress (p=0.27), ultimate strain (p=0.85), or modulus (p=0.87) found between horizontally oriented and vertically oriented posterior ilium specimens. However, additional testing should be conducted at specimen orientation 45 degree from the orientations used in the current study to further investigate the effect of specimen orientation on the posterior portion of the ilium wing. There were no significant differences in ultimate stress (p=0.79), ultimate strain (p=0.31), or modulus (p=0.15) found between the superior pubic ramus and ischium body specimens. However, the statistical comparison between superior pubic ramus and ischium body specimens was considered weak due to the limited samples and large variation between subjects. PMID:19141951
Characterizing Featureless Mott Insulating State by Quasiparticle Interferences - A DMFT Prospect
NASA Astrophysics Data System (ADS)
Mukherjee, Shantanu; Lee, Wei-Cheng
In this talk we discuss the quasiparticle interferences (QPIs) of a Mott insulator using a T-matrix formalism implemented with the dynamical mean-field theory (T-DMFT). In the Mott insulating state, the DMFT predicts a singularity in the real part of electron self energy s (w) at low frequencies, which completely washes out the QPI at small bias voltage. However, the QPI patterns produced by the non-interacting Fermi surfaces can appear at a critical bias voltage in Mott insulating state. The existence of this non-zero critical bias voltage is a direct consequence of the singular behavior of Re[s (w)] /sim n/w with n behaving as the 'order parameter' of Mott insulating state. We propose that this reentry of non-interacting QPI patterns could serve as an experimental signature of Mott insulating state, and the 'order parameter' can be experimentally measured W.C.L acknowledges financial support from start up fund from Binghamton University.
Catastrophe in diffusion-controlled annihilation dynamics: general scaling properties
NASA Astrophysics Data System (ADS)
Shipilevsky, Boris M.
2015-11-01
We present a systematic analytical and numerical study of the annihilation catastrophe phenomenon which develops in an open system, where species A and B diffuse from the bulk of restricted medium and die on its surface (desorb) by the reaction A + B → 0. This phenomenon arises in the diffusion-controlled limit as a result of self-organizing explosive growth (drop) of the surface concentrations of, respectively, slow and fast particles (concentration explosion) and manifests itself in the form of an abrupt singular jump of the desorption flux relaxation rate. In the recent work [B.M. Shipilevsky, Phys. Rev. E 76, 031126 (2007)] a closed scaling theory of catastrophe development has been given for the asymptotic limit when the characteristic time scale of explosion becomes much less than the characteristic time scales of diffusion of slow and fast particles at an arbitrary ratio of their diffusivities 0 < p < 1. In this paper we consider the behavior of the system at strong difference of species diffusivities p ≪ 1 and reveal a rich general pattern of catastrophe development for an arbitrary ratio of the characteristic time scales of explosion and fast particle diffusion. As striking results we find remarkable scaling properties of catastrophe evolution at the crossover between two limiting regimes with radically different dynamics.
Mechanical properties of irradiated nanowires - A molecular dynamics study
NASA Astrophysics Data System (ADS)
Figueroa, Emilio; Tramontina, Diego; Gutiérrez, Gonzalo; Bringa, Eduardo
2015-12-01
In this work we study, by means of molecular dynamics simulation, the change in the mechanical properties of a gold nanowire with pre-existing radiation damage. The gold nanowire is used as a simple model for a nanofoam, made of connected nanowires. Radiation damage by keV ions leads to the formation of a stacking fault tetrahedron (SFT), and this defect leads to a reduced plastic threshold, as expected, when the nanowire is subjected to tension. We quantify dislocation and twin density during the deformation, and find that the early activation of the SFT as a dislocation source leads to reduced dislocation densities compared to the case without radiation damage. In addition, we observed a total destruction of the SFT, as opposed to a recent simulation study where it was postulated that SFTs might act as self-generating dislocation sources. The flow stress at large deformation is also found to be slightly larger for the irradiated case, in agreement with recent experiments.
Molecular Dynamics Simulation of Thermodynamic Properties in Uranium Dioxide
Wang, Xiangyu; Wu, Bin; Gao, Fei; Li, Xin; Sun, Xin; Khaleel, Mohammad A.; Akinlalu, Ademola V.; Liu, L.
2014-03-01
In the present study, we investigated the thermodynamic properties of uranium dioxide (UO2) by molecular dynamics (MD) simulations. As for solid UO2, the lattice parameter, density, and enthalpy obtained by MD simulations were in good agreement with existing experimental data and previous theoretical predictions. The calculated thermal conductivities matched the experiment results at the midtemperature range but were underestimated at very low and very high temperatures. The calculation results of mean square displacement represented the stability of uranium at all temperatures and the high mobility of oxygen toward 3000 K. By fitting the diffusivity constant of oxygen with the Vogel-Fulcher-Tamman law, we noticed a secondary phase transition near 2006.4 K, which can be identified as a ‘‘strong’’ to ‘‘fragile’’ supercooled liquid or glass phase transition in UO2. By fitting the oxygen diffusion constant with the Arrhenius equation, activation energies of 2.0 and 2.7 eV that we obtained were fairly close to the recommended values of 2.3 to 2.6 eV. Xiangyu Wang, Bin Wu, Fei Gao, Xin Li, Xin Sun, Mohammed A. Khaleel, Ademola V. Akinlalu and Li Liu
NASA Astrophysics Data System (ADS)
Glattli, D. C.; Roulleau, P.
2016-02-01
We study the Hanbury Brown and Twiss correlation of electronic quasi-particles injected in a quantum conductor using current noise correlations and we experimentally address the effect of finite temperature. By controlling the relative time of injection of two streams of electrons it is possible to probe the fermionic antibunching, performing the electron analog of the optical Hong Ou Mandel (HOM) experiment. The electrons are injected using voltage pulses with either sine-wave or Lorentzian shape. In the latter case, we propose a set of orthogonal wavefunctions, describing periodic trains of multiply charged electron pulses, which give a simple interpretation to the HOM shot noise. The effect of temperature is then discussed and experimentally investigated. We observe a perfect electron anti-bunching for a large range of temperature, showing that, as recently predicted, thermal mixing of the states does not affect anti-bunching properties, a feature qualitatively different from dephasing. For single charge Lorentzian pulses, we provide experimental evidence of the prediction that the HOM shot noise variation versus the emission time delay is remarkably independent of the temperature.
Direct Observation of a Majorana Quasiparticle Heat Capacity in 3He
NASA Astrophysics Data System (ADS)
Bunkov, Y. M.
2014-04-01
The Majorana fermion, which acts as its own antiparticle, was suggested by Majorana in 1937 (Nuovo Cimento 14:171). While no stable particle with Majorana properties has yet been observed, Majorana quasiparticles (QP) may exist at the boundaries of topological insulators. Here we report the preliminary results of direct observation of Majorana QPs by a precise measurements of superfluid 3He heat capacity. The bulk superfluid 3He heat capacity falls exponentially with cooling at the temperatures significantly below the energy gap. Owing to the zero energy gap mode the Majorana heat capacity falls in a power law. The Majorana heat capacity can be larger than bulk one at some temperature, which depends on surface to volume ratio of the experimental cell. Some times ago we developed the Dark matter particles detector (DMD) on a basis of superfluid 3He which is working at the frontier of extremely low temperatures (Winkelmann et al., Nucl. Instrum. Meth. A 559:384-386, 2006). Here we report the observation of zero gap mode of Majorana, follows from the new analyses of DMD heat capacity, published early. We have found a 10 % deviation from the bulk superfluid 3He heat capacity at the temperature of 135 μK. This deviation corresponds well to the theoretical value for Majorana heat capacity at such low temperature. (Note, there were no fitting parameters).
Spin-Orbit Effects in the Quasiparticle Bandstructure of Noble Metals
NASA Astrophysics Data System (ADS)
Mustafa, Jamal; Louie, Steven
2014-03-01
Applications of the GW approximation to the electron self-energy have proven quite successful for calculating the quasiparticle properties of materials. We find that for the noble metals, in line with previous work in such calculations, the semicore states need to be taken into account. We show that, with these semicore states, a large cutoff must be used to describe the screening and, in turn, a large number of empty states must be included. Taking all of this into account, and carefully checking convergence, shows G0W0 can describe experimental results from angle-resolved photoemission spectroscopy quite well when the effects of spin-orbit coupling is also included. We compare our results to recent self-consistent GW calculations on gold. This work was supported by NSF grant No. DMR10-1006184 and U.S. DOE under Contract No. DE-AC02-05CH11231. Computational resources have been provided by DOE at LBNL's NERSC facility.
Static and dynamic properties of confined, cold ion plasmas: MD (molecular dynamics) simulations
Schiffer, J.P.
1989-01-01
Some four years ago it was suggested that in the new generation of heavy ion accelerator storage rings for multiply charged ions, being planned in Europe, one may well attain internal temperatures that would correspond to very cold plasmas. Since that time, the techniques of electron or laser cooling of such beams has evolved and it may well be possible to reach temperatures corresponding to a plasma coupling parameter {Gamma} >> 100. I was fortunate to have had an opportunity to collaborate during 1986-87 with my former colleague Aneesur Rahman, of Molecular Dynamics fame, and we adapted the MD method to the calculation of the properties of cold confined plasmas. After Rahman's premature death two years ago I have continued the exploration of these systems and would like to summarize the results here. 9 refs., 10 figs.
Computational study on ionic diffusion and dynamic properties in silicate and bioactive glasses
NASA Astrophysics Data System (ADS)
Xiang, Ye; Du, Jincheng
2011-03-01
Ionic diffusion and dynamic properties in silicate glasses have been extensively studied experimentally due to its importance in understanding ion conduction and glass dissolution. In this study, computational study on ionic diffusion and dynamic properties was carried out using molecular dynamics simulations with effective partial charge potentials. The simulated structure models were validated by comparing with experimental data and systematic discussions on effects of system size, simulation thermal ensemble and temperature range were carried out. The dynamic properties were also related to structural changes with the glass. Finally, investigation of SrO/CaO substitution effect on the diffusion behaviors in 45S glasses is provided.
Crystal dynamics and thermal properties of neptunium dioxide
NASA Astrophysics Data System (ADS)
Maldonado, P.; Paolasini, L.; Oppeneer, P. M.; Forrest, T. R.; Prodi, A.; Magnani, N.; Bosak, A.; Lander, G. H.; Caciuffo, R.
2016-04-01
We report an experimental and theoretical investigation of the lattice dynamics and thermal properties of the actinide dioxide NpO2. The energy-wave-vector dispersion relation for normal modes of vibration propagating along the [001 ] , [110 ] , and [111 ] high-symmetry lines in NpO2 at room temperature has been determined by measuring the coherent one-phonon scattering of x rays from an ˜1.2 -mg single-crystal specimen, the largest available single crystal for this compound. The results are compared against ab initio phonon dispersions computed within the first-principles density functional theory in the generalized gradient approximation plus Hubbard U correlation (GGA+U ) approach, taking into account third-order anharmonicity effects in the quasiharmonic approximation. Good agreement with the experiment is obtained for calculations with an on-site Coulomb parameter U =4 eV and Hund's exchange J =0.6 eV in line with previous electronic structure calculations. We further compute the thermal expansion, heat capacity, thermal conductivity, phonon linewidth, and thermal phonon softening, and compare with available experiments. The theoretical and measured heat capacities are in close agreement with another. About 27% of the calculated thermal conductivity is due to phonons with energy higher than 25 meV (˜6 THz ), suggesting an important role of high-energy optical phonons in the heat transport. The simulated thermal expansion reproduces well the experimental data up to about 1000 K, indicating a failure of the quasiharmonic approximation above this limit.
Tyrosine Aminotransferase: Biochemical and Structural Properties and Molecular Dynamics Simulations
P Mehere; Q Han; J Lemkul; C Vavricka; H Robinson; D Bevan; J Li
2011-12-31
Tyrosine aminotransferase (TAT) catalyzes the transamination of tyrosine and other aromatic amino acids. The enzyme is thought to play a role in tyrosinemia type II, hepatitis and hepatic carcinoma recovery. The objective of this study is to investigate its biochemical and structural characteristics and substrate specificity in order to provide insight regarding its involvement in these diseases. Mouse TAT (mTAT) was cloned from a mouse cDNA library, and its recombinant protein was produced using Escherichia coli cells and purified using various chromatographic techniques. The recombinant mTAT is able to catalyze the transamination of tyrosine using {alpha}-ketoglutaric acid as an amino group acceptor at neutral pH. The enzyme also can use glutamate and phenylalanine as amino group donors and p-hydroxy-phenylpyruvate, phenylpyruvate and alpha-ketocaproic acid as amino group acceptors. Through macromolecular crystallography we have determined the mTAT crystal structure at 2.9 {angstrom} resolution. The crystal structure revealed the interaction between the pyridoxal-5'-phosphate cofactor and the enzyme, as well as the formation of a disulphide bond. The detection of disulphide bond provides some rational explanation regarding previously observed TAT inactivation under oxidative conditions and reactivation of the inactive TAT in the presence of a reducing agent. Molecular dynamics simulations using the crystal structures of Trypanosoma cruzi TAT and human TAT provided further insight regarding the substrate-enzyme interactions and substrate specificity. The biochemical and structural properties of TAT and the binding of its cofactor and the substrate may help in elucidation of the mechanism of TAT inhibition and activation.
Tyrosine aminotransferase: biochemical and structural properties and molecular dynamics simulations
Mehere, P.; Robinson, H.; Han, Q.; Lemkul, J. A.; Vavricka, C. J.; Bevan, D. R.; Li, J.
2010-11-01
Tyrosine aminotransferase (TAT) catalyzes the transamination of tyrosine and other aromatic amino acids. The enzyme is thought to play a role in tyrosinemia type II, hepatitis and hepatic carcinoma recovery. The objective of this study is to investigate its biochemical and structural characteristics and substrate specificity in order to provide insight regarding its involvement in these diseases. Mouse TAT (mTAT) was cloned from a mouse cDNA library, and its recombinant protein was produced using Escherichia coli cells and purified using various chromatographic techniques. The recombinant mTAT is able to catalyze the transamination of tyrosine using {alpha}-ketoglutaric acid as an amino group acceptor at neutral pH. The enzyme also can use glutamate and phenylalanine as amino group donors and p-hydroxy-phenylpyruvate, phenylpyruvate and alpha-ketocaproic acid as amino group acceptors. Through macromolecular crystallography we have determined the mTAT crystal structure at 2.9 {angstrom} resolution. The crystal structure revealed the interaction between the pyridoxal-5'-phosphate cofactor and the enzyme, as well as the formation of a disulphide bond. The detection of disulphide bond provides some rational explanation regarding previously observed TAT inactivation under oxidative conditions and reactivation of the inactive TAT in the presence of a reducing agent. Molecular dynamics simulations using the crystal structures of Trypanosoma cruzi TAT and human TAT provided further insight regarding the substrate-enzyme interactions and substrate specificity. The biochemical and structural properties of TAT and the binding of its cofactor and the substrate may help in elucidation of the mechanism of TAT inhibition and activation.
Dynamic properties of dilute Bose-Einstein condensates
NASA Astrophysics Data System (ADS)
Durfee, Dallin S.
In this thesis, a new apparatus for the study of Bose- Einstein condensation is described, and the first two experiments performed with the new device are discussed. The new instrument was constructed for the creation of dilute gas sodium Bose-Einstein condensates, and features an optical quality quartz cell, a high-flux spin-flip Zeeman slower, a tightly confining magnetic trap, and a high-resolution imaging system. The theory, design, and construction of each component is discussed, including a detailed explanation of non-destructive dispersive imaging. Bose-Einstein condensation was first achieved in the new apparatus in January of this year. Bose condensates consisting of 10 to 25 million atoms can be produced in this apparatus at a rate of two condensates per minute. The first two experiments performed with the new instrument probed the dynamic properties of dilute Bose condensates, allowing comparisons to be made with long standing theories of weakly-interacting degenerate Bose fluids. The first experiment was the study of ``surface wave'' excitations of Bose condensates. Standing and rotating quadrupole and octopole excitations were driven with a novel scanned optical dipole potential, a new tool which allows us to generate arbitrary two-dimensional perturbations to the trapping potential which confines the atoms. The second experiment studied the transition from dissipationless to dissipative flow in a Bose condensate. This study, performed by ``stirring'' the condensate with a focused laser, provided the first experimental evidence for the existence of a critical velocity for dissipation in dilute gas Bose condensates. This experiment is discussed in the context of earlier studies of the critical velocity of superfluid liquid helium. (Copies available exclusively from MIT Libraries, Rm. 14-0551, Cambridge, MA 02139-4307. Ph. 617-253-5668; Fax 617-253-1690.)
Tyrosine aminotransferase: biochemical and structural properties and molecular dynamics simulations.
Mehere, Prajwalini; Han, Qian; Lemkul, Justin A; Vavricka, Christopher J; Robinson, Howard; Bevan, David R; Li, Jianyong
2010-11-01
Tyrosine aminotransferase (TAT) catalyzes the transamination of tyrosine and other aromatic amino acids. The enzyme is thought to play a role in tyrosinemia type II, hepatitis and hepatic carcinoma recovery. The objective of this study is to investigate its biochemical and structural characteristics and substrate specificity in order to provide insight regarding its involvement in these diseases. Mouse TAT (mTAT) was cloned from a mouse cDNA library, and its recombinant protein was produced using Escherichia coli cells and purified using various chromatographic techniques. The recombinant mTAT is able to catalyze the transamination of tyrosine using α-ketoglutaric acid as an amino group acceptor at neutral pH. The enzyme also can use glutamate and phenylalanine as amino group donors and p-hydroxy-phenylpyruvate, phenylpyruvate and alpha-ketocaproic acid as amino group acceptors. Through macromolecular crystallography we have determined the mTAT crystal structure at 2.9 Å resolution. The crystal structure revealed the interaction between the pyridoxal-5'-phosphate cofactor and the enzyme, as well as the formation of a disulphide bond. The detection of disulphide bond provides some rational explanation regarding previously observed TAT inactivation under oxidative conditions and reactivation of the inactive TAT in the presence of a reducing agent. Molecular dynamics simulations using the crystal structures of Trypanosoma cruzi TAT and human TAT provided further insight regarding the substrate-enzyme interactions and substrate specificity. The biochemical and structural properties of TAT and the binding of its cofactor and the substrate may help in elucidation of the mechanism of TAT inhibition and activation.
NASA Astrophysics Data System (ADS)
Anghel, Dragoş-Victor; Nemnes, George Alexandru
2016-09-01
The effective energy of a superconductor Eeff(T) at temperature T is defined as the difference between the total energy at temperature T and the total energy at 0 K. We call the energy of the condensate, Ec, the difference between Eeff and the sum of the quasiparticle energies Eqp. Ec, Eqp, as well as the BCS quasiparticle energy ɛ are positive and depend on the gap energy Δ, which, in turn, depends on the populations of the quasiparticle states (equivalently, they depend on T). So, from the energetic point of view, the superconductor is a Fermi liquid of interacting quasiparticles. We show that the choice of quasiparticles is not unique, but there is an infinite range of possibilities. Some of these possibilities have been explored in the context of the fractional exclusion statistics (FES), which is a general method of describing interacting particle systems as ideal gases. We apply FES here and transform the Fermi liquid of BCS excitations into an ideal gas by redefining the quasiparticle energies. The new FES quasiparticles exhibit the same energy gap as the BCS quasiparticles, but a different DOS, which is finite at any quasiparticle energy. We also discuss the effect of the remnant electron-electron interaction (electron-electron interaction beyond the BCS pairing model) and show that this can stabilize the BCS condensate, increasing the critical temperature.
Quasi-particle band structure of potassium-doped few-layer black phosphorus with GW approximation
NASA Astrophysics Data System (ADS)
Kim, Han-Gyu; Baik, Seung Su; Choi, Hyoung Joon
We calculate the quasi-particle band structure of pristine and potassium-doped black phosphorus (BP) by using the GW approximation. We obtain band gaps of pristine bulk and few-layer BP and compare them with the result of the density functional calculations and experimental measurements. For potassium-doped cases, we calculate the electronic band structure of potassium-doped few-layer BPs with various doping densities. We obtain the critical doping density for the band-gap closing, and the energy-band dispersions when the band gap is inverted. We discuss Dirac semimetal properties of doped few-layer BPs obtained by the GW approximation. This work was supported by NRF of Korea (Grant No. 2011-0018306) and KISTI supercomputing center (Project No. KSC-2015-C3-039).
Electron-phonon induced complex quasiparticles in the 1x1 H/W(110) surface.
NASA Astrophysics Data System (ADS)
Eiguren, Asier; Ambrosch-Draxl, Claudia
2008-03-01
We show that the solution of the complex Dyson equation for the electron-phonon problem induces several quasiparticle states for a given wave vector. The Dyson equation is considered in the full complex plane and it is solved without considering the imaginary part of the self-energy as an small parameter. By a first principle application of the formalism to the 1x1 H covered W(110) surface, we show that some aspects of the surface band splitting [Rotenberg et. al., Phys. Rev. Lett. 84, 2925 (2000)] can be traced back to electron-phonon coupling, where we present the energy and lifetimes of each quasiparticle. Despite this breakdown of the single quasi-particle picture, it is remarkable that the spectral functions are very well Represented by the predicted multiple quasi-particles. From these results, we can deduce that some of the features that previously where prescribed in ARPES spectra as incoherent structure could eventually be re-interpreted as contributions from additional quasi-particle states. Our method could also help to understand similar phenomena observed in high Tc cuprates and various other surfaces.
Dynamic wettability properties of a soft contact lens hydrogel.
Ketelson, Howard A; Meadows, David L; Stone, Ralph P
2005-01-15
The wettability of poly[2-hydroxyethyl methacrylate-co-methacrylic acid] (pHEMA-MAA) soft contact lenses was investigated in the absence and presence of block copolymer surfactants and lysozyme using the sessile drop method. The advancing dynamic contact angles (Thetaw/a) values are reported for water as a function of sequential wetting and drying cycles. The Thetaw/a values for the pHEMA-MAA in the absence of surfactant and lysozyme increased from approximately 20 degrees to 100 degrees as the number of cycles increased from two to ten, and they were independent of the pHEMA-MAA bulk water content. The change from the highly hydrophilic to hydrophobic pHEMA-MAA surface could not be reversed using the sequential wetting and drying cycles even under repeated exposures to saline solution. The effect of block copolymer surfactants with different molecular weights (MW) and hydrophilic-lipophilic balance (HLB) values on the pHEMA-MAA wettability were also studied. Low Theta(w/a) values were observed for pHEMA-MAA hydrogels that were treated with T1304 (MW 10500, HLB 14) and T904 (MW 6700, HLB 15). The surface tension data indicated that these surfactants were incompletely desorbed from the pHEMA-MAA and that the rate of desorption was slow in the timescale of the cycling experiments. Comparatively, poor wettability was observed for pHEMA-MAA surfaces presoaked in T304 (MW 1650, HLB 16) and T1107 (MW 15000, HLB 24) as Thetaw/a values greater than 90 degrees were measured for these surfactants. The surface tension data indicated that the rate of desorption of T304 and T1107 from the pHEMA-MAA was rapid and that they had a low affinity to the pHEMA-MAA. High contact angles were observed for the pHEMA-MAA hydrogels treated with lysozyme and also for the T1107 presoaked pHEMA-MAA that was also treated with lysozyme. Zero wetting angles throughout the sequential cycling were observed for the T1304 pre-treated pHEMA-MAA that had been treated with lysozyme. These results
Dynamic Properties of Langmuir Films by Laser Light Scattering
NASA Astrophysics Data System (ADS)
Sanders, John Newell
A technique and instrumentation for measuring visco-elastic properties of Langmuir film organic monolayers has been developed. This technique is used to characterize certain films used in the manufacture of Langmuir-Blodgett solid films. Furthermore a comparison of the dynamic viscous and elastic moduli determined by this technique is made with static values determined from the Pressure versus Area Isotherm. Briefly, a Langmuir film consists of amphiphilic organic molecules spread in a trough filled with pure water. The hydrophobic ends of the molecules trap them on the water surface. When spread at a dilute concentration the molecules exhibit two dimensional ideal gas behavior. By increasing the surface concentration one obtains two dimensional liquid and finally two dimensional solid behavior. The measurement is performed by electrodynamically driving the liquid surface with the electric field from a razor blade brought to within less than 1 mm of the surface. A sinusoidally varying electric field induces dipoles in the water subphase and generates waves at twice the driving frequency (Attractive dipoles are generated whether the field is positive or negative). The space propagation and damping of these waves is measured by laser light scattering. A focused laser beam incident on the surface is reflected at an angle due to the slope of the waves on the surface. By observing the movement of the beam the amplitude and phase of the oscillation with respect to the driving function may be determined (via a Lock-In amplifier) at various distances from the razor blade. One may directly profile the waves by translating the profiler, or one may observe the variation in amplitude and phase while scanning the frequency or surface pressure. In the latter cases one uses a known reference state to determine the wavelength and damping from the amplitude and phase change. This data is fit by a non-linear least squares curve fitting program to determine the wavelength and space
Biased impurity tunneling current emission spectrum in the presence of quasi-particle interaction
NASA Astrophysics Data System (ADS)
Maslova, N. S.; Arseyev, P. I.; Mantsevich, V. N.
2016-09-01
We performed theoretical investigations of the tunneling current noise spectra through single-level impurity in the presence of quasi-particle (electron-phonon) interaction by means of the non-equilibrium Green function formalism. We demonstrated a fundamental link between quantum noise in tunneling contact and light emission processes. We calculated tunneling current noise spectra through a single level impurity atom both in the presence and in the absence of quasi-particle interaction for a finite bias voltage and identified it as a source of experimentally observed light emission from bias STM contacts. The results turn out to be sensitive to the tunneling contact parameters. Our findings provide important insight into the nature of non-equilibrium electronic transport in tunneling junctions with quasi-particle interaction.
Ozyuzer, L.; Ozdemir, M.; Kurter, C.; Hinks, D. G.; Gray, K. E.
2007-01-01
The interlayer tunneling spectroscopy has been performed on micron-sized mesa arrays of HgBr{sub 2} intercalated superconducting Bi2212 single crystals. A ferromagnetic multilayer (Au/Co/Au) is deposited on top of the mesas. The spin-polarized current is driven along the c-axis of the mesas through a ferromagnetic Co layer and the hysteretic quasiparticle branches are observed at 4.2 K. Magnetic field evolution of hysteretic quasiparticle branches is obtained to examine the effect of injected spin-polarized current on intrinsic Josephson junction characteristics. It is observed that there is a gradual distribution in quasiparticle branches with the application of magnetic field and increasing field reduces the switching current progressively.
Multi-quasiparticle high-K isomeric states in deformed nuclei
NASA Astrophysics Data System (ADS)
Xu, F. R.; Shi, Y.; Liu, H. L.; Liang, W. Y.; Walker, P. M.; Dracoulis, G. D.
2016-09-01
In the past years, we have made many theoretical investigations on multi-quasiparticle high-K isomeric states. A deformation-pairing-configuration self-consistent calculation has been developed by calculating a configuration-constrained multi-quasiparticle potential energy surface (PES). The specific single-particle orbits that define the high-K configuration are identified and tracked (adiabatically blocked) by calculating the average Nilsson numbers. The deformed Woods-Saxon potential was taken to give single-particle orbits. The configuration-constrained PES takes into account the shape polarization effect. Such calculations give good results on excitation energies, deformations and other structure information about multi-quasiparticle high-K isomeric states. Many different mass regions have been investigated.
NASA Astrophysics Data System (ADS)
Kumar, Sanjay; Ajay
2015-01-01
Stacking dependent quasi-particle spectrum and density of states (DOS) in trilayer (ABC-, ABA- and AAA-stacked) graphene are analyzed using mean-field Green's function equations of motion method. Interlayer coupling (t1) is found to be responsible for the splitting of quasi-particle peaks in each stacking order. Coulomb interaction suppresses the trilayer splitting and generates a finite gap at Fermi level in ABC- while a tiny gap in ABA-stacked trilayer graphene. Influence of t⊥ is prominent for AAA-stacking as compared to ABC- and ABA-stacking orders. The theoretically obtained quasi-particle energies and DOS has been viewed in terms of recent angle resolved photoemission spectroscopic (ARPES) and scanning tunneling microscopic (STM) data available on these systems.
Quasiparticle parity lifetime of bound states in a hybrid superconductor-semiconductor quantum dot
NASA Astrophysics Data System (ADS)
Higginbotham, Andrew; Albrecht, Sven; Kirsanskas, Gediminas; Chang, Willy; Kuemmeth, Ferdinand; Krogstrup, Peter; Jespersen, Thomas; Nygård, Jesper; Flensberg, Karsten; Marcus, Charles
2015-03-01
We measure quasiparticle transport in an InAs nanowire that is half-covered with epitaxial superconducting aluminum, then locally gated to form a quantum dot. We observe negative differential conductance at finite source-drain bias, and temperature dependent even-odd alternations in the Coulomb blockade peak spacings at zero bias. These observations can be understood in terms of a mid-gap semiconductor discrete state and a continuum of BCS quasiparticle states. Comparing with simple models, we bound the discrete state's parity lifetime and the quasiparticle temperature. These results indicate that parity fluctuations are slow, and imply Majorana qubit poisoning times on the order of a millisecond. Additional results indicate that the bound states move to zero energy in a magnetic field, qualitatively consistent with expectations for Majorana fermions in a finite system. Research supported by Microsoft Station Q, Danish National Research Foundation, Villum Foundation, Lundbeck Foundation, and the European Commission.
Unusual dynamic properties of water near the ice-binding plane of hyperactive antifreeze protein
Kuffel, Anna; Czapiewski, Dariusz; Zielkiewicz, Jan
2015-10-07
The dynamical properties of solvation water of hyperactive antifreeze protein from Choristoneura fumiferana (CfAFP) are analyzed and discussed in context of its antifreeze activity. The protein comprises of three well-defined planes and one of them binds to the surface of ice. The dynamical properties of solvation water around each of these planes were analyzed separately; the results are compared with the dynamical properties of solvation water of ice around its two crystallographic planes: basal and prism. Three main conclusions are inferred from our investigations. The first one is that the solvation shell of CfAFP does not seem to be particularly far-ranged, at least not beyond what is usually observed for proteins that do not interact with ice. Therefore, it does not appear to us that the antifreeze activity is enhanced by a long-ranged retardation of water mobility. Also the correlation between the collective mobility of water and the collective mobility of protein atoms highly resembles the one measured for the protein that does not interact with ice. Our second conclusion is that the dynamical properties of solvation water of CfAFP are non-uniform. The dynamics of solvation water of ice-binding plane is, in some respects, different from the dynamics of solvation water of the two remaining planes. The feature that distinguishes the dynamics of solvation water of the three planes is the activation energy of diffusion process. The third conclusion is that—from the three analyzed solvation shells of CfAFP—the dynamical properties of solvation water of the ice-binding plane resemble the most the properties of solvation water of ice; note, however, that these properties still clearly differ from the dynamic properties of solvation water of ice.
The dynamic shear properties of structural honeycomb materials
NASA Astrophysics Data System (ADS)
Adams, R. D.; Maheri, M. R.
A technique is described for measuring the dynamic modulus and damping of honeycomb materials. Results of tests on both aluminium and Nomex honeycombs are presented and compared with those reported in the literature.
Dynamical properties of the hypercell spin-glass model
NASA Astrophysics Data System (ADS)
Gleiser, P. M.; Tamarit, F. A.
1998-02-01
The spreading of damage technique is used to study the dynamical phase diagram of the spin-glass hypercubic cell model in a heat bath Monte Carlo simulation. Since the hypercubic cell in dimension 2D and the hypercubic lattice in dimension D resemble each other closely at finite dimensions and both converge to a mean field when dimension goes to infinity, we can study the effects of dimensionality on the dynamical behavior of spin glasses.
Observer properties for understanding dynamical displays: Capacities, limitations, and defaults
NASA Technical Reports Server (NTRS)
Proffitt, Dennis R.; Kaiser, Mary K.
1991-01-01
People's ability to extract relevant information while viewing ongoing events is discussed in terms of human capabilities, limitations, and defaults. A taxonomy of event complexity is developed which predicts which dynamical events people can and cannot construe. This taxonomy is related to the distinction drawn in classical mechanics between particle and extended body motions. People's commonsense understandings of simple mechanical systems are impacted little by formal training, but rather reflect heuristical simplifications that focus on a single dimension of perceived dynamical relevance.
Calderín, L; González, L E; González, D J
2009-05-21
We report a study on several static, dynamic, and electronic properties of liquid Hg at room temperature. We have performed ab initio molecular dynamics simulations using Kohn-Sham density functional theory combined with a nonlocal ultrasoft pseudopotential. The calculated static structure shows good agreement with the available experimental data. We present results for the single-particle dynamics, and recent experimental data are analyzed. The calculated dynamic structure factors S(q,omega) fairly agree with their experimental counterparts as measured by inelastic x-ray (and neutron) scattering experiments. The dispersion relation exhibits a positive dispersion, which however is not so marked as suggested by the experiment; moreover, its slope at the long-wavelength limit provides a good estimate of the experimental sound velocity. We have also analyzed the dynamical processes behind the S(q,omega) in terms of a model including a relaxation mechanism with both fast and slow characteristic time scales. PMID:19466841
Ganesan, Narayan; Bauer, Brad A; Lucas, Timothy R; Patel, Sandeep; Taufer, Michela
2011-11-15
We present results of molecular dynamics simulations of fully hydrated DMPC bilayers performed on graphics processing units (GPUs) using current state-of-the-art non-polarizable force fields and a local GPU-enabled molecular dynamics code named FEN ZI. We treat the conditionally convergent electrostatic interaction energy exactly using the particle mesh Ewald method (PME) for solution of Poisson's Equation for the electrostatic potential under periodic boundary conditions. We discuss elements of our implementation of the PME algorithm on GPUs as well as pertinent performance issues. We proceed to show results of simulations of extended lipid bilayer systems using our program, FEN ZI. We performed simulations of DMPC bilayer systems consisting of 17,004, 68,484, and 273,936 atoms in explicit solvent. We present bilayer structural properties (atomic number densities, electron density profiles), deuterium order parameters (S(CD)), electrostatic properties (dipole potential, water dipole moments), and orientational properties of water. Predicted properties demonstrate excellent agreement with experiment and previous all-atom molecular dynamics simulations. We observe no statistically significant differences in calculated structural or electrostatic properties for different system sizes, suggesting the small bilayer simulations (less than 100 lipid molecules) provide equivalent representation of structural and electrostatic properties associated with significantly larger systems (over 1000 lipid molecules). We stress that the three system size representations will have differences in other properties such as surface capillary wave dynamics or surface tension related effects that are not probed in the current study. The latter properties are inherently dependent on system size. This contribution suggests the suitability of applying emerging GPU technologies to studies of an important class of biological environments, that of lipid bilayers and their associated integral
Tunneling into thin superconducting films: Interface-induced quasiparticle lifetime reduction
NASA Astrophysics Data System (ADS)
Löptien, P.; Zhou, L.; Khajetoorians, A. A.; Wiebe, J.; Wiesendanger, R.
2016-01-01
Scanning tunneling spectroscopy measurements of superconducting thin lanthanum films grown on a normal metal tungsten substrate reveal an extraordinarily large broadening of the coherence peaks. The observed broadening corresponds to very short electron-like quasiparticle lifetimes in the tunneling process. A thorough analysis considering the different relaxation processes reveals that the dominant mechanism is an efficient quasiparticle relaxation at the interface between the superconducting film and the underlying substrate. This process is of general relevance to scanning tunneling spectroscopy studies on thin superconducting films and enables measurements of film thicknesses via a spectroscopic method.
Proposal to measure the quasiparticle poisoning time of Majorana bound states
NASA Astrophysics Data System (ADS)
Colbert, Jacob R.; Lee, Patrick A.
2014-04-01
We propose a method of measuring the fermion parity lifetime of Majorana fermion modes due to quasiparticle poisoning. We model quasiparticle poisoning by coupling the Majorana modes to electron reservoirs, explicitly breaking parity conservation in the system. This poisoning broadens and shortens the resonance peak associated with Majorana modes. In a two-lead geometry, the poisoning decreases the correlation in current noise between the two leads from the maximal value characteristic of crossed Andreev reflection. The latter measurement allows for calculation of the poisoning rate even if the temperature is much higher than the resonance width.
Measurement of quasiparticle transport in aluminum films using tungsten transition-edge sensors
Yen, J. J. Shank, B.; Cabrera, B.; Moffatt, R.; Redl, P.; Young, B. A.; Tortorici, E. C.; Brink, P. L.; Cherry, M.; Tomada, A.; Kreikebaum, J. M.
2014-10-20
We report on experimental studies of phonon sensors which utilize quasiparticle diffusion in thin aluminum films connected to tungsten transition-edge-sensors (TESs) operated at 35 mK. We show that basic TES physics and a simple physical model of the overlap region between the W and Al films in our devices enables us to accurately reproduce the experimentally observed pulse shapes from x-rays absorbed in the Al films. We further estimate quasiparticle loss in Al films using a simple diffusion equation approach. These studies allow the design of phonon sensors with improved performance.
Emergent exclusion statistics of quasiparticles in two-dimensional topological phases
NASA Astrophysics Data System (ADS)
Hu, Yuting; Stirling, Spencer D.; Wu, Yong-Shi
2014-03-01
We demonstrate how the generalized Pauli exclusion principle emerges for quasiparticle excitations in 2D topological phases. As an example, we examine the Levin-Wen model with the Fibonacci data (specified in the text), and construct the number operator for fluxons living on plaquettes. By numerically counting the many-body states with fluxon number fixed, the matrix of exclusion statistics parameters is identified and is shown to depend on the spatial topology (sphere or torus) of the system. Our work reveals the structure of the (many-body) Hilbert space and some general features of thermodynamics for quasiparticle excitations in topological matter.
Heenen, P.; Janssens, R.V.
1998-01-01
The properties of superdeformed bands in {sup 191,192}Hg and {sup 192,193}Tl have been studied using the cranked Hartree-Fock-Bogoliubov method with the Lipkin-Nogami prescription, the Skm{sup {asterisk}} interaction, and a surface-delta, density-dependent pairing force. In particular, quasiparticle excitations involving intruder orbitals are analyzed in detail. Comparisons between data and calculations are performed for J{sup (2)} moments, quadrupole moments, spins, transition energies, and alignments. {copyright} {ital 1998} {ital The American Physical Society}
Dynamic properties of biologically active synthetic heparin-like hexasaccharides.
Angulo, Jesús; Hricovíni, Milos; Gairi, Margarida; Guerrini, Marco; de Paz, José Luis; Ojeda, Rafael; Martín-Lomas, Manuel; Nieto, Pedro M
2005-10-01
A complete study of the dynamics of two synthetic heparin-like hexasaccharides, D-GlcNHSO3-6-SO4-alpha-(1-->4)-L-IdoA-2-SO4-alpha-(1-->4)-D-GlcNHSO3-6-SO4-alpha-(1-->4)-L-IdoA-2-SO4-alpha-(1-->4)-D-GlcNHSO3-6-SO4-alpha-(1-->4)-L-IdoA-2-SO4-alpha-1-->iPr (1) and -->4)-L-IdoA-2-SO4-alpha-(1-->4)-D-GlcNHAc-6-SO4-alpha-(1-->4)-L-IdoA-alpha-(1-->4)-D-GlcNHSO3-alpha-(1-->4)-L-IdoA-2-SO4-alpha-1-->iPr (2), has been performed using 13C-nuclear magnetic resonance (NMR) relaxation parameters, T1, T2, and heteronuclear nuclear Overhauser effect (NOEs). Compound 1 is constituted from sequences corresponding to the major polysaccharide heparin region, while compound 2 contains a sequence never found in natural heparin. They differ from each other only in sulphation patterns, and are capable of stimulating fibroblast growth factors (FGFs)-1 induced mitogenesis. Both oligosaccharides exhibit a remarkable anisotropic overall motion in solution as revealed by their anisotropic ratios (tau /tau||), 4.0 and 3.0 respectively. This is a characteristic behaviour of natural glycosaminoglycans (GAG) which has also been observed for the antithrombin (AT) binding pentasaccharide D-GlcNHSO3-6-SO4-alpha-(1-->4)-D-GlcA-beta-(1-->4)-D-GlcNHSO3-(3,6-SO4)-alpha-(1-->4)-L-IdoA-2-SO4-alpha-(1-->4)-D-GlcNHSO3-6-SO4-alpha-1-->Me (3) (Hricovíni, M., Guerrini, M., Torri, G., Piani, S., and Ungarelli, F. (1995) Conformational analysis of heparin epoxide in aqueous solution. An NMR relaxation study. Carbohydr. Res., 277, 11-23). The motional properties observed for 1 and 2 provide additional support to the suitability of these compounds as heparin models in agreement with previous structural (de Paz, J.L., Angulo, J., Lassaletta, J.M., Nieto, P.M., Redondo-Horcajo, M., Lozano, R.M., Jiménez-Gallego, G., and Martín-Lomas, M. (2001) The activation of fibroblast growth factors by heparin: synthesis, structure and biological activity of heparin-like oligosaccharides. Chembiochem, 2, 673-685; Ojeda, R
Dynamic properties of biologically active synthetic heparin-like hexasaccharides.
Angulo, Jesús; Hricovíni, Milos; Gairi, Margarida; Guerrini, Marco; de Paz, José Luis; Ojeda, Rafael; Martín-Lomas, Manuel; Nieto, Pedro M
2005-10-01
A complete study of the dynamics of two synthetic heparin-like hexasaccharides, D-GlcNHSO3-6-SO4-alpha-(1-->4)-L-IdoA-2-SO4-alpha-(1-->4)-D-GlcNHSO3-6-SO4-alpha-(1-->4)-L-IdoA-2-SO4-alpha-(1-->4)-D-GlcNHSO3-6-SO4-alpha-(1-->4)-L-IdoA-2-SO4-alpha-1-->iPr (1) and -->4)-L-IdoA-2-SO4-alpha-(1-->4)-D-GlcNHAc-6-SO4-alpha-(1-->4)-L-IdoA-alpha-(1-->4)-D-GlcNHSO3-alpha-(1-->4)-L-IdoA-2-SO4-alpha-1-->iPr (2), has been performed using 13C-nuclear magnetic resonance (NMR) relaxation parameters, T1, T2, and heteronuclear nuclear Overhauser effect (NOEs). Compound 1 is constituted from sequences corresponding to the major polysaccharide heparin region, while compound 2 contains a sequence never found in natural heparin. They differ from each other only in sulphation patterns, and are capable of stimulating fibroblast growth factors (FGFs)-1 induced mitogenesis. Both oligosaccharides exhibit a remarkable anisotropic overall motion in solution as revealed by their anisotropic ratios (tau /tau||), 4.0 and 3.0 respectively. This is a characteristic behaviour of natural glycosaminoglycans (GAG) which has also been observed for the antithrombin (AT) binding pentasaccharide D-GlcNHSO3-6-SO4-alpha-(1-->4)-D-GlcA-beta-(1-->4)-D-GlcNHSO3-(3,6-SO4)-alpha-(1-->4)-L-IdoA-2-SO4-alpha-(1-->4)-D-GlcNHSO3-6-SO4-alpha-1-->Me (3) (Hricovíni, M., Guerrini, M., Torri, G., Piani, S., and Ungarelli, F. (1995) Conformational analysis of heparin epoxide in aqueous solution. An NMR relaxation study. Carbohydr. Res., 277, 11-23). The motional properties observed for 1 and 2 provide additional support to the suitability of these compounds as heparin models in agreement with previous structural (de Paz, J.L., Angulo, J., Lassaletta, J.M., Nieto, P.M., Redondo-Horcajo, M., Lozano, R.M., Jiménez-Gallego, G., and Martín-Lomas, M. (2001) The activation of fibroblast growth factors by heparin: synthesis, structure and biological activity of heparin-like oligosaccharides. Chembiochem, 2, 673-685; Ojeda, R
NASA Astrophysics Data System (ADS)
Jain, Manish; Deslippe, Jack; Samsonidze, Georgy; Cohen, Marvin L.; Chelikowsky, James R.; Louie, Steven G.
2014-09-01
The GW approximation to the electron self-energy has become a standard method for ab initio calculation of excited-state properties of condensed-matter systems. In many calculations, the GW self-energy operator, Σ, is taken to be diagonal in the density functional theory (DFT) Kohn-Sham basis within the G0W0 scheme. However, there are known situations in which this diagonal G0W0 approximation starting from DFT is inadequate. We present two schemes to resolve such problems. The first, which we called sc -COHSEX+GW, involves construction of an improved mean field using the static limit of GW, known as COHSEX (Coulomb hole and screened exchange), which is significantly simpler to treat than GW. In this scheme, frequency-dependent self energy Σ (ω), is constructed and taken to be diagonal in the COHSEX orbitals after the system is solved self-consistently within this formalism. The second method is called off diagonal-COHSEX GW (od -COHSEX+GW). In this method, one does not self-consistently change the mean-field starting point but diagonalizes the COHSEX Hamiltonian within the Kohn-Sham basis to obtain quasiparticle wave functions and uses the resulting orbitals to construct the GW Σ in the diagonal form. We apply both methods to a molecular system, silane, and to two bulk systems, Si and Ge under pressure. For silane, both methods give good quasiparticle wave functions and energies. Both methods give good band gaps for bulk silicon and maintain good agreement with experiment. Further, the sc -COHSEX+GW method solves the qualitatively incorrect DFT mean-field starting point (having a band overlap) in bulk Ge under pressure.
A direct approach to the calculation of many-body Green' s functions: quasi-particles and more
NASA Astrophysics Data System (ADS)
Reining, Lucia
Many-body perturbation theory is a powerful approach to describe many properties of materials. Most often one uses Dyson equations with self-energy kernels that are approximated to low order in the interaction. In Hedin's GW approximation, for example, the self-energy is a product of the one-body Green's function and the screened Coulomb interaction. This is the state-of-the art method for bandstructure calculations in a wide range of materials. However, sometimes the GW approximation and related approaches are not sufficient, for example when one is interested in satellite structure beyond the quasi-particle peaks in the spectral function, or in the case of strong coupling, where the quasi-particle picture is no longer adequate. We explore an alternative route to the calculation of interacting electron Green's functions. It is based on a set of functional differential equations relating the one-body Green's function to its functional derivative with respect to an external perturbing potential. This set of equations can be used to generate the perturbation series. Here we will show that working directly with the differential equations yields precious insight concerning some fundamental questions, guidelines for practical calculations, and methods that lead to an improved description of spectra, in particular advanced versions of the cumulant expansion. Results will be illustrated on various levels of approximation starting from simple models, but with a focus on full ab inito calculations and comparison with, and interpretation of, experiment. In particular, we will discuss various kinds of photoemission satellites, and also address questions linked to strong correlation. This work has been carried out in collaboration with colleagues in the European Theoretical Spectroscopy Facility.
Dynamic monitoring of cell mechanical properties using profile microindentation
NASA Astrophysics Data System (ADS)
Guillou, L.; Babataheri, A.; Puech, P.-H.; Barakat, A. I.; Husson, J.
2016-02-01
We have developed a simple and relatively inexpensive system to visualize adherent cells in profile while measuring their mechanical properties using microindentation. The setup allows simultaneous control of cell microenvironment by introducing a micropipette for the delivery of soluble factors or other cell types. We validate this technique against atomic force microscopy measurements and, as a proof of concept, measure the viscoelastic properties of vascular endothelial cells in terms of an apparent stiffness and a dimensionless parameter that describes stress relaxation. Furthermore, we use this technique to monitor the time evolution of these mechanical properties as the cells’ actin is depolymerized using cytochalasin-D.
Dynamic monitoring of cell mechanical properties using profile microindentation
Guillou, L.; Babataheri, A.; Puech, P.-H.; Barakat, A. I.; Husson, J.
2016-01-01
We have developed a simple and relatively inexpensive system to visualize adherent cells in profile while measuring their mechanical properties using microindentation. The setup allows simultaneous control of cell microenvironment by introducing a micropipette for the delivery of soluble factors or other cell types. We validate this technique against atomic force microscopy measurements and, as a proof of concept, measure the viscoelastic properties of vascular endothelial cells in terms of an apparent stiffness and a dimensionless parameter that describes stress relaxation. Furthermore, we use this technique to monitor the time evolution of these mechanical properties as the cells’ actin is depolymerized using cytochalasin-D. PMID:26857265
Static and dynamic properties of poly(3-hexylthiophene) films at liquid/vacuum interfaces.
Yimer, Yeneneh Y; Tsige, Mesfin
2012-11-28
All-atom molecular dynamics simulations are used to study static and dynamic properties of poly(3-hexylthiophene) (P3HT) films at liquid/vacuum interfaces with regards to their dependence on both temperature and molecular weight. The static properties of the films are characterized by calculating specific volume, interfacial width, orientational ordering of the hexyl groups, and surface tension. The specific volume found to be a monotonically decreasing function of the molecular weight while its dependence on temperature follows the Simha-Somcynsky's equation of state. The orientational ordering calculations show the hexyl groups protruding from the vacuum side of the interface, where the degree of order at the interface is found to be strongly dependent on both temperature and molecular weight. The surface tension values show a linear dependence on temperature and the molecular weight dependence is equally described by both M(-2∕3) and M(-1) power law models. The dynamic properties are quantified by calculating diffusion coefficients for the chain centers-of-mass and thiophene ring segments as well as first-order and second-order end-to-end vector autocorrelations and chain backbone torsion autocorrelation. All calculated dynamic properties show strong dependence on both temperature and molecular weight. All the autocorrelations are well described by Kohlrausch-Williams-Watts equation. Our detailed analysis of the static and dynamic properties of P3HT films show that the calculated static and dynamic properties data can be fit with well-known polymer models.
Effect of dynamically charged helium on tensile properties of V-4Cr-4Ti
Chung, H.M.; Loomis, B.A.; Nowicki, L.; Smith, D.L.
1995-04-01
The objective of this work is to determine the effect of displacement damage and dynamically charged helium on tensile properties of V-4Cr-4Ti alloy irradiated to 18-31 dpa at 425-600{degree}C in the Dynamic Helium Charging Experiment (DHCE).
Dynamics beyond completely positive maps: Some properties and applications
NASA Astrophysics Data System (ADS)
Carteret, Hilary A.; Terno, Daniel R.; Życzkowski, Karol
2008-04-01
Maps that are not completely positive (CP) are often useful to describe the dynamics of open systems. An apparent violation of complete positivity can occur because there are prior correlations of the principal system with the environment, or if the applied transformation is correlated with the state of the system. We provide a physically motivated definition of accessible non-CP maps and derive two necessary conditions for a map to be accessible. We also show that entanglement between the system and the environment is not necessary to generate a non-CP dynamics. We describe two simple approximations that may be sufficient for some problems in process tomography, and then outline what these methods may be able to tell us in other situations where non-CP dynamics naturally arise.
Experimental investigation of dynamic properties of chemical control analyzers
NASA Astrophysics Data System (ADS)
Egoshina, O. V.; Voronov, V. N.; Makarishcheva, N. A.; Latt, Aie Min; Rogov, A. S.
2015-05-01
General data on dynamical characteristics of chemical control analyzers under nonstationary conditions are represented. The concise description of an experimental bench modeling the operation of a chemical-engineering monitoring system with the technical specifications of analyzers is given. Basic principles for determining dynamic characteristics of the analyzers are formulated. Results of computations of mathematical models for different types of disturbances that imitate a violation in water chemistry and the failure of single equipment components in systems for chemical control of the quality of a heat-transfer agent using in HPPs and NPPs are given. Conclusions are drawn regarding the necessity in the mandatory consideration of the dynamic characteristics during the construction of automatic systems for dozing correction reagents.
Analytical properties of a three-compartmental dynamical demographic model
NASA Astrophysics Data System (ADS)
Postnikov, E. B.
2015-07-01
The three-compartmental demographic model by Korotaeyv-Malkov-Khaltourina, connecting population size, economic surplus, and education level, is considered from the point of view of dynamical systems theory. It is shown that there exist two integrals of motion, which enables the system to be reduced to one nonlinear ordinary differential equation. The study of its structure provides analytical criteria for the dominance ranges of the dynamics of Malthus and Kremer. Additionally, the particular ranges of parameters enable the derived general ordinary differential equations to be reduced to the models of Gompertz and Thoularis-Wallace.
Dynamic Screening and Spectral Functions in Bilayer Graphene
NASA Astrophysics Data System (ADS)
Sensarma, Rajdeep; Hwang, Euyheon; Das Sarma, Sankar
2011-03-01
We study the dynamic screening of Coulomb interactions in a bilayer graphene system within Random phase approximation. We derive an analytic expression for the dielectric function of the system and study the dispersion and damping of low energy plasmon modes. The quadratic dispersion and chirality of bilayer graphene systems lead to a plasmon dispersion which is distinct both from 2D electron gas and monolayer graphene plasmons. We also look at the effects of dynamic screening on the single particle spectral function of the system. We determine the quasiparticle weight, the effective mass and the damping of quasiparticles, which give a complete description of the low energy spectral function of the system.The compressibility of the system is also obtained from the self-energy renormalization of the chemical potential. We find that the presence of the second band leads to a well screened effective interaction, leading to much smaller renormalization of the Fermi liquid parameters in comparison to a 2D electron gas. However, the dynamic nature of the screening is very important in obtaining the single particle properties of this system. The authors acknowledge support from CNAM, Univ. of Maryland, and US-ONR MURI.
Optical properties of the tissue effects upon the dynamic spectrum
NASA Astrophysics Data System (ADS)
Li, Xiaoxia; Li, Gang; Lin, Ling; Liu, Yuliang; Wang, Yan; Guo, Xiumei
2006-09-01
In the research of non-invasive concentration blood measurement, the scattering behavior of the tissue may leads to significant differences in the ideal Lambert Beer's law. In this paper, Monte Carlo method is used to analyses the blood tissue's influence to the Dynamic Spectrum proposed by Professor LI Gang. The Dynamic Spectrum evaluating only the pulsatile part of the entire optical signal, this approach is rather independent of individual or time changes in scattering or absorption characteristics of the tissue. In this paper, Monte Carlo method is used to analyses the scattering behavior of the blood, the influence of the scattering behavior of the skin tissue to the scattering behavior of the blood. and their influence to the Dynamic Spectrum. The pulsatile part ofthe spectrum was modeled by performing simulations of photon migration through the tissue for the diastolic and systolic states. With the simulation of the Monte Carlo method. the diffuse reflectance and transmittance of the model was calculated, analyzed and compared. The scattering behavior must be considered in the measurement of Dynamic Spectrum to get the high precision measurement. The error caused by the transmittance is greater than the error caused by the diffuse reflectance. The thickness of the Epidermis can influence the nonlinearity of the transmittance, and influence the value of the diffuse reflectance. The thickness of the tissue can influence the scattering behavior of the tissue.
An evaluation of the dynamic soil properties pilot project in Arches National Park, Utah
Technology Transfer Automated Retrieval System (TEKTRAN)
Dynamic soil properties are gaining increasing attention by producers and users of soil survey data. Near-surface property data, along with vegetation characteristics, provides soil survey users with important new tools, and is a valuable aid in the development and monitoring of state in transition ...
Transient dynamic mechanical properties of resilin-based elastomeric hydrogels
Li, Linqing; Kiick, Kristi L.
2014-01-01
The outstanding high-frequency properties of emerging resilin-like polypeptides (RLPs) have motivated their development for vocal fold tissue regeneration and other applications. Recombinant RLP hydrogels show efficient gelation, tunable mechanical properties, and display excellent extensibility, but little has been reported about their transient mechanical properties. In this manuscript, we describe the transient mechanical behavior of new RLP hydrogels investigated via both sinusoidal oscillatory shear deformation and uniaxial tensile testing. Oscillatory stress relaxation and creep experiments confirm that RLP-based hydrogels display significantly reduced stress relaxation and improved strain recovery compared to PEG-based control hydrogels. Uniaxial tensile testing confirms the negligible hysteresis, reversible elasticity and superior resilience (up to 98%) of hydrated RLP hydrogels, with Young's modulus values that compare favorably with those previously reported for resilin and that mimic the tensile properties of the vocal fold ligament at low strain (<15%). These studies expand our understanding of the properties of these RLP materials under a variety of conditions, and confirm the unique applicability, for mechanically demanding tissue engineering applications, of a range of RLP hydrogels. PMID:24809044
Ji, Pengfei; Zhang, Yuwen; Yang, Mo
2013-12-21
The structural, dynamic, and vibrational properties during heat transfer process in Si/Ge superlattices are studied by analyzing the trajectories generated by the ab initio Car-Parrinello molecular dynamics simulation. The radial distribution functions and mean square displacements are calculated and further discussions are made to explain and probe the structural changes relating to the heat transfer phenomenon. Furthermore, the vibrational density of states of the two layers (Si/Ge) are computed and plotted to analyze the contributions of phonons with different frequencies to the heat conduction. Coherent heat conduction of the low frequency phonons is found and their contributions to facilitate heat transfer are confirmed. The Car-Parrinello molecular dynamics simulation outputs in the work show reasonable thermophysical results of the thermal energy transport process and shed light on the potential applications of treating the heat transfer in the superlattices of semiconductor materials from a quantum mechanical molecular dynamics simulation perspective.
Decay spectroscopy of 160Sm: The lightest four-quasiparticle K isomer
NASA Astrophysics Data System (ADS)
Patel, Z.; Podolyák, Zs.; Walker, P. M.; Regan, P. H.; Söderström, P.-A.; Watanabe, H.; Ideguchi, E.; Simpson, G. S.; Nishimura, S.; Browne, F.; Doornenbal, P.; Lorusso, G.; Rice, S.; Sinclair, L.; Sumikama, T.; Wu, J.; Xu, Z. Y.; Aoi, N.; Baba, H.; Bello Garrote, F. L.; Benzoni, G.; Daido, R.; Dombrádi, Zs.; Fang, Y.; Fukuda, N.; Gey, G.; Go, S.; Gottardo, A.; Inabe, N.; Isobe, T.; Kameda, D.; Kobayashi, K.; Kobayashi, M.; Komatsubara, T.; Kojouharov, I.; Kubo, T.; Kurz, N.; Kuti, I.; Li, Z.; Liu, H. L.; Matsushita, M.; Michimasa, S.; Moon, C.-B.; Nishibata, H.; Nishizuka, I.; Odahara, A.; Şahin, E.; Sakurai, H.; Schaffner, H.; Suzuki, H.; Takeda, H.; Tanaka, M.; Taprogge, J.; Vajta, Zs.; Xu, F. R.; Yagi, A.; Yokoyama, R.
2016-02-01
The decay of a new four-quasiparticle isomeric state in 160Sm has been observed using γ-ray spectroscopy at the RIBF, RIKEN. The four-quasiparticle state is assigned a 2 π ⊗ 2 ν π5/2- [ 532 ], π5/2+ [ 413 ], ν5/2- [ 523 ], ν7/2+ [ 633 ] configuration. The half-life of this (11+) state is measured to be 1.8(4) μs. The (11+) isomer decays into a rotational band structure, based on a (6-) ν5/2- [ 523 ] ⊗ ν7/2+ [ 633 ] bandhead, consistent with the gK -gR values. This decays to a (5-) two-proton quasiparticle state, which in turn decays to the ground state band. Potential energy surface and blocked-BCS calculations were performed in the deformed midshell region around 160Sm. They reveal a significant influence from β6 deformation and that 160Sm is the best candidate for the lightest four-quasiparticle K isomer to exist in this region. The relationship between reduced hindrance and isomer excitation energy for E1 transitions from multiquasiparticle states is considered with the new data from 160Sm. The E1 data are found to agree with the existing relationship for E2 transitions.
Dynamic relaxation properties of aromatic polyimides and polymer nanocomposites
NASA Astrophysics Data System (ADS)
Comer, Anthony C.
The dynamic relaxation characteristics of MatrimidRTM (BTDA-DAPI) polyimide and several functionalized aromatic polyimides have been investigated using dynamic mechanical and dielectric methods. The functionalized polyimides were thermally rearranged to generate polybenzoxazole membranes with controlled free volume characteristics. All polyimides have application in membrane separations and exhibit three motional processes with increasing temperature: two sub-glass relaxations (gamma and beta transitions), and the glass-rubber (alpha) transition. For Matrimid, the low-temperature gamma transition is purely non-cooperative, while the beta sub-glass transition shows a more cooperative character as assessed via the Starkweather method. For the thermally rearranged polyimides, the gamma transition is a function of the polymer synthesis method, thermal history, and ambient moisture. The beta relaxation shows a dual character with increasing thermal rearrangement, the emerging lower-temperature component reflecting motions encompassing a more compact backbone contour. For the glass-rubber (alpha) transition, dynamic mechanical studies reveal a strong shift in Talpha to higher temperatures and a progressive reduction in relaxation intensity with increasing degree of thermal rearrangement. The dynamic relaxation characteristics of poly(ether imide) and poly(methyl methacrylate) nanocomposites were investigated by dynamic mechanical analysis and dielectric spectroscopy. The nanoparticles used were native and surface-modified fumed silicas. The nanocomposites display a dual glass transition behavior encompassing a bulk polymer glass transition, and a second, higher-temperature transition reflecting relaxation of polymer chain segments constrained owing to their proximity to the particle surface. The position and intensity of the higher-temperature transition varies with particle loading and surface chemistry, and reflects the relative populations of segments constrained or
NASA Astrophysics Data System (ADS)
Weber, Cédric; Haule, Kristjan; Kotliar, Gabriel
2008-10-01
We use the local density approximation in combination with the dynamical mean-field theory to investigate intermediate energy properties of the copper oxides. We identify coherent and incoherent spectral features that result from doping a charge-transfer insulator, namely quasiparticles, Zhang-Rice singlet band, and the upper and lower Hubbard bands. Angle resolving these features, we identify a waterfall-like feature between the quasiparticle part and the incoherent part of the Zhang-Rice band. We investigate the asymmetry between particle and hole doping. On the hole-doped side, there is a very rapid transfer of spectral weight upon doping in the one particle spectra. The optical spectral weight increases superlinearly on the hole-doped side in agreement with experiments.
Spectral properties of the one-dimensional Hubbard model: cluster dynamical mean-field approaches
NASA Astrophysics Data System (ADS)
Go, Ara; Jeon, Gun Sang
2011-03-01
We investigate static and dynamic properties of the one-dimensional Hubbard model using cluster extensions of the dynamical mean-field theory. It is shown that the two different extensions, the cellular dynamical mean-field theory and the dynamic cluster approximation, yield the ground-state properties which are qualitatively in good agreement with each other. We compare the results with the Bethe ansatz results to check the accuracy of the calculation with finite sizes of clusters. We also analyze the spectral properties of the model with the focus on the spin-charge separation and discuss the dependency on the cluster size in the two approaches. This research was supported by Basic Science Research Program through the National Research Foundation of Korea(NRF) funded by the Ministry of Education, Science and Technology(2010-0010937).
Dynamical properties of the soft-wall elliptical billiard.
Kroetz, Tiago; Oliveira, Hércules A; Portela, Jefferson S E; Viana, Ricardo L
2016-08-01
Physical systems such as optical traps and microwave cavities are realistically modeled by billiards with soft walls. In order to investigate the influence of the wall softness on the billiard dynamics, we study numerically a smooth two-dimensional potential well that has the elliptical (hard-wall) billiard as a limiting case. Considering two parameters, the eccentricity of the elliptical equipotential curves and the wall hardness, which defines the steepness of the well, we show that (1) whereas the hard-wall limit is integrable and thus completely regular, the soft wall elliptical billiard exhibits chaos, (2) the chaotic fraction of the phase space depends nonmonotonically on the hardness of the wall, and (3) the effect of the hardness on the dynamics depends strongly on the eccentricity of the billiard. We further show that the limaçon billiard can exhibit enhanced chaos induced by wall softness, which suggests that our findings generalize to quasi-integrable systems. PMID:27627309
Dynamical properties of the soft-wall elliptical billiard
NASA Astrophysics Data System (ADS)
Kroetz, Tiago; Oliveira, Hércules A.; Portela, Jefferson S. E.; Viana, Ricardo L.
2016-08-01
Physical systems such as optical traps and microwave cavities are realistically modeled by billiards with soft walls. In order to investigate the influence of the wall softness on the billiard dynamics, we study numerically a smooth two-dimensional potential well that has the elliptical (hard-wall) billiard as a limiting case. Considering two parameters, the eccentricity of the elliptical equipotential curves and the wall hardness, which defines the steepness of the well, we show that (1) whereas the hard-wall limit is integrable and thus completely regular, the soft wall elliptical billiard exhibits chaos, (2) the chaotic fraction of the phase space depends nonmonotonically on the hardness of the wall, and (3) the effect of the hardness on the dynamics depends strongly on the eccentricity of the billiard. We further show that the limaçon billiard can exhibit enhanced chaos induced by wall softness, which suggests that our findings generalize to quasi-integrable systems.
Radiating Shock Properties in the Z-pinch Dynamic Hohlraum
Rochau, Gregory A.; Bailey, J. E.; Chandler, G.; Lemke, R.; Peterson, K.; Slutz, S.; Maron, Y.; Fisher, V.; Stambulchik, E.; MacFarlane, J.
2009-09-10
The Z-pinch dynamic hohlraum is a high-power x-ray source used for a variety of high energy-density physics applications including high temperature opacity measurements and inertial confinement fusion (ICF). The system consists of a tungsten wire-array Z pinch that implodes onto a low-density CH{sub 2} foam launching a radiating shock that heats the hohlraum to radiation temperatures >200 eV. The temperature and density evolution of this shock have been inferred through the measurement of time- and space-resolved line emission from Si atoms locally doped in the CH{sub 2} foam. The observed emission spectra are analyzed through comparison to collisional-radiative calculations that include a detailed treatment of line-shapes and the effect of non-local radiation on the atomic level populations. As a complement to the detailed spectral data, the radial and azimuthal distribution of the axially directed shock emission is recorded with time-gated x-ray pinhole images that provide information on the spatial profile of the shock conditions. Together with broadband x-ray power measurements, these data provide a comprehensive suite of information to determine the shock dynamics and associated energetics of the Z-pinch dynamic hohlraum.
Dynamics and thermodynamic properties of CXCL7 chemokine.
Herring, Charles A; Singer, Christopher M; Ermakova, Elena A; Khairutdinov, Bulat I; Zuev, Yuriy F; Jacobs, Donald J; Nesmelova, Irina V
2015-11-01
Chemokines form a family of signaling proteins mainly responsible for directing the traffic of leukocytes, where their biological activity can be modulated by their oligomerization state. We characterize the dynamics and thermodynamic stability of monomer and homodimer structures of CXCL7, one of the most abundant platelet chemokines, using experimental methods that include circular dichroism (CD) and nuclear magnetic resonance (NMR) spectroscopy, and computational methods that include the anisotropic network model (ANM), molecular dynamics (MD) simulations and the distance constraint model (DCM). A consistent picture emerges for the effects of dimerization and Cys5-Cys31 and Cys7-Cys47 disulfide bonds formation. The presence of disulfide bonds is not critical for maintaining structural stability in the monomer or dimer, but the monomer is destabilized more than the dimer upon removal of disulfide bonds. Disulfide bonds play a key role in shaping the characteristics of native state dynamics. The combined analysis shows that upon dimerization flexibly correlated motions are induced between the 30s and 50s loop within each monomer and across the dimer interface. Interestingly, the greatest gain in flexibility upon dimerization occurs when both disulfide bonds are present, and the homodimer is least stable relative to its two monomers. These results suggest that the highly conserved disulfide bonds in chemokines facilitate a structural mechanism that is tuned to optimally distinguish functional characteristics between monomer and dimer. PMID:26297927
Static and dynamic properties of large polymer melts in equilibrium
NASA Astrophysics Data System (ADS)
Hsu, Hsiao-Ping; Kremer, Kurt
2016-04-01
We present a detailed study of the static and dynamic behaviors of long semiflexible polymer chains in a melt. Starting from previously obtained fully equilibrated high molecular weight polymer melts [G. Zhang et al., ACS Macro Lett. 3, 198 (2014)], we investigate their static and dynamic scaling behaviors as predicted by theory. We find that for semiflexible chains in a melt, results of the mean square internal distance, the probability distributions of the end-to-end distance, and the chain structure factor are well described by theoretical predictions for ideal chains. We examine the motion of monomers and chains by molecular dynamics simulations using the ESPResSo++ package. The scaling predictions of the mean squared displacement of inner monomers, center of mass, and relations between them based on the Rouse and the reptation theory are verified, and related characteristic relaxation times are determined. Finally, we give evidence that the entanglement length Ne,PPA as determined by a primitive path analysis (PPA) predicts a plateau modulus, GN 0 = /4 5 ( ρ k B T / N e ) , consistent with stresses obtained from the Green-Kubo relation. These comprehensively characterized equilibrium structures, which offer a good compromise between flexibility, small Ne, computational efficiency, and small deviations from ideality, provide ideal starting states for future non-equilibrium studies.
NASA Astrophysics Data System (ADS)
Kruszka, Leopold; Vorobiov, Iurii S.; Ovcharova, Nataliia Iu.
2015-09-01
Protective structures such as process chambers, protective boxes, facing elements of vehicles, personal protection equipment, motors cases etc. widely used in modern technology has been tested in the following project. Under the influence of impact loads, the three-dimensional dynamic stress-strain state with finite dynamic displacements and deformations has arised. The deformations occur in the elastic- plastic stage. In the analysis of the high-rate deformations, the dynamic properties of the materials, which are determined based on experimental data should be taken into account. The dynamic stress state of structural elements depends essentially on the dynamic properties of the materials used. The problem is solved using the finite element method, which takes into account the specifics of the process. Boundary conditions in the element nodes must satisfy the equality movement as well as derivatives. The formed function allows to describe continuous and smooth stress changes. The numerical analysis of the dynamic stress-strain state of structural elements under impact loads, takes into account different dynamic properties of the materials. A series of numerical calculations allows to reveal the features of high-rate deformation elements of protective structures and makes recommendations to improve their dynamic strength under different loading conditions.
Properties of fiber reinforced plastics about static and dynamic loadings
NASA Astrophysics Data System (ADS)
Kudinov, Vladimir V.; Korneeva, Natalia V.
2016-05-01
A method for investigation of impact toughness of anisotropic polymer composite materials (reinforced plastics) with the help of CM model sample in the configuration of microplastic (micro plastic) and impact pendulum-type testing machine under static and dynamic loadings has been developed. The method is called "Break by Impact" (Impact Break IB). The estimation of impact resistance CFRP by this method showed that an increase in loading velocity ~104 times the largest changes occurs in impact toughness and deformation ability of a material.
Transport Properties of Metallic Ruthenates: A DFT+DMFT Investigation.
Deng, Xiaoyu; Haule, Kristjan; Kotliar, Gabriel
2016-06-24
We present a systematical theoretical study on the transport properties of an archetypal family of Hund's metals, Sr_{2}RuO_{4}, Sr_{3}Ru_{2}O_{7}, SrRuO_{3}, and CaRuO_{3}, within the combination of first principles density functional theory and dynamical mean field theory. The agreement between theory and experiments for optical conductivity and resistivity is good, which indicates that electron-electron scattering dominates the transport of ruthenates. We demonstrate that in the single-site dynamical mean field approach the transport properties of Hund's metals fall into the scenario of "resilient quasiparticles." We explain why the single layered compound Sr_{2}RuO_{4} has a relative weak correlation with respect to its siblings, which corroborates its good metallicity. PMID:27391734
Transport Properties of Metallic Ruthenates: A DFT +DMFT Investigation
NASA Astrophysics Data System (ADS)
Deng, Xiaoyu; Haule, Kristjan; Kotliar, Gabriel
2016-06-01
We present a systematical theoretical study on the transport properties of an archetypal family of Hund's metals, Sr2RuO4 , Sr3 Ru2 O7 , SrRuO3 , and CaRuO3 , within the combination of first principles density functional theory and dynamical mean field theory. The agreement between theory and experiments for optical conductivity and resistivity is good, which indicates that electron-electron scattering dominates the transport of ruthenates. We demonstrate that in the single-site dynamical mean field approach the transport properties of Hund's metals fall into the scenario of "resilient quasiparticles." We explain why the single layered compound Sr2 RuO4 has a relative weak correlation with respect to its siblings, which corroborates its good metallicity.
NASA Astrophysics Data System (ADS)
da Jornada, Felipe H.; Ong, Chin Shen; Qiu, Diana Y.; Louie, Steven G.
There has been a considerable effort to experimentally characterize the electronic and optical properties of novel atomically thin 2D semiconductors, such as mono- and few-layer transition metal dichalcogenides (TMDs). However, the role that different substrates play in these experiments still remains unclear. From a theoretical perspective, it is hard to include the substrate in an ab initio framework, while in experiments, it is often difficult to suspend these samples. Here, we present a new method to compute the substrate effect on the quasiparticle and optical properties of quasi-2D materials based on state-of-the-art ab initio GW and GW plus Bethe-Salpeter equation (GW-BSE) methods. We compute the effects of different metallic and semiconducting substrates, and show that the quasiparticle gap and exciton binding energy can be dramatically reduced even with semiconducting substrates. This work was supported by the National Science Foundation under Grant No. DMR15-1508412 and the DOE under Contract No. DE-AC02-05CH11231.
Dynamic properties of extremophilic subtilisin-like serine-proteases.
Tiberti, Matteo; Papaleo, Elena
2011-04-01
The investigation of the structural determinants of enzymatic temperature adaptation is a crucial pre-requisite both in terms of fundamental research and industrial applications to develop new biocatalysts active at different temperature ranges. In several cases, the differences related to cold- or warm-adaptation are related to subtle structural and aminoacidic differences at the molecular level, often hard to detect. In this context, we present a comparative study of psychrophilic, mesophilic and thermophilic subtilisin-like serine proteases by all-atom molecular dynamics (MD) simulations in explicit solvent using a multiple-replica approach. Our results strongly enforce the current view on localized flexibility in crucial functional regions for cold-adapted serine proteases and point out a different optimization and usage of salt-bridge interactions and networks in cold- and warm-adapted enzymes. The analyses allow to identify a subset of structural and dynamic features strictly associated to cold adaptation and which change from cold- to heat-active subtilisins. In particular, the thermophilic subtilisin presents a high affinity calcium binding site which is not structurally conserved in the mesophilic and psychrophilic counterparts, which, as it turns out from the MD analyses, at the same position show a stable salt bridge network and no stabilizing intra-molecular interactions, respectively. These aspects, along with differential flexibility in regions close to the active site or substrate binding pocket, can be an indication of evolution at this protein site toward a lower stability moving from high to low temperature conditions.
General Critical Properties of the Dynamics of Scientific Discovery
Bettencourt, L. M. A.; Kaiser, D. I.
2011-05-31
Scientific fields are difficult to define and compare, yet there is a general sense that they undergo similar stages of development. From this point of view it becomes important to determine if these superficial similarities can be translated into a general framework that would quantify the general advent and subsequent dynamics of scientific ideas. Such a framework would have important practical applications of allowing us to compare fields that superficially may appear different, in terms of their subject matter, research techniques, typical collaboration size, etc. Particularh' important in a field's history is the moment at which conceptual and technical unification allows widespread exchange of ideas and collaboration, at which point networks of collaboration show the analog of a percolation phenomenon, developing a giant connected component containing most authors. Here we investigate the generality of this topological transition in the collaboration structure of scientific fields as they grow and become denser. We develop a general theoretical framework in which each scientific field is an instantiation of the same large-scale topological critical phenomenon. We consider whether the evidence from a variety of specific fields is consistent with this picture, and estimate critical exponents associated with the transition. We then discuss the generality of the phenomenon and to what extent we may expect other scientific fields — including very large ones — to follow the same dynamics.
Preservation of dynamic properties in qualitative modeling frameworks for gene regulatory networks.
Jamshidi, Shahrad; Siebert, Heike; Bockmayr, Alexander
2013-05-01
Mathematical modeling often helps to provide a systems perspective on gene regulatory networks. In particular, qualitative approaches are useful when detailed kinetic information is lacking. Multiple methods have been developed that implement qualitative information in different ways, e.g., in purely discrete or hybrid discrete/continuous models. In this paper, we compare the discrete asynchronous logical modeling formalism for gene regulatory networks due to R. Thomas with piecewise affine differential equation models. We provide a local characterization of the qualitative dynamics of a piecewise affine differential equation model using the discrete dynamics of a corresponding Thomas model. Based on this result, we investigate the consistency of higher-level dynamical properties such as attractor characteristics and reachability. We show that although the two approaches are based on equivalent information, the resulting qualitative dynamics are different. In particular, the dynamics of the piecewise affine differential equation model is not a simple refinement of the dynamics of the Thomas model.
Setterbo, Jacob J.; Chau, Anh; Fyhrie, Patricia B.; Hubbard, Mont; Upadhyaya, Shrini K.; Symons, Jennifer E.; Stover, Susan M.
2012-01-01
Background Racetrack surface is a risk factor for racehorse injuries and fatalities. Current research indicates that race surface mechanical properties may be influenced by material composition, moisture content, temperature, and maintenance. Race surface mechanical testing in a controlled laboratory setting would allow for objective evaluation of dynamic properties of surface and factors that affect surface behavior. Objective To develop a method for reconstruction of race surfaces in the laboratory and validate the method by comparison with racetrack measurements of dynamic surface properties. Methods Track-testing device (TTD) impact tests were conducted to simulate equine hoof impact on dirt and synthetic race surfaces; tests were performed both in situ (racetrack) and using laboratory reconstructions of harvested surface materials. Clegg Hammer in situ measurements were used to guide surface reconstruction in the laboratory. Dynamic surface properties were compared between in situ and laboratory settings. Relationships between racetrack TTD and Clegg Hammer measurements were analyzed using stepwise multiple linear regression. Results Most dynamic surface property setting differences (racetrack-laboratory) were small relative to surface material type differences (dirt-synthetic). Clegg Hammer measurements were more strongly correlated with TTD measurements on the synthetic surface than the dirt surface. On the dirt surface, Clegg Hammer decelerations were negatively correlated with TTD forces. Conclusions Laboratory reconstruction of racetrack surfaces guided by Clegg Hammer measurements yielded TTD impact measurements similar to in situ values. The negative correlation between TTD and Clegg Hammer measurements confirms the importance of instrument mass when drawing conclusions from testing results. Lighter impact devices may be less appropriate for assessing dynamic surface properties compared to testing equipment designed to simulate hoof impact (TTD
Dynamic properties of human tympanic membrane based on frequency-temperature superposition.
Zhang, Xiangming; Gan, Rong Z
2013-01-01
The human tympanic membrane (TM) transfers sound in the ear canal into the mechanical vibration of the ossicles in the middle ear. The dynamic properties of TM directly affect the middle ear transfer function. The static or quasi-static mechanical properties of TM were reported in the literature, but the dynamic properties of TM over the auditory frequency range are very limited. In this paper, a new method was developed to measure the dynamic properties of human TM using the Dynamic-Mechanical Analyzer (DMA). The test was conducted at the frequency range of 1-40 Hz at three different temperatures: 5, 25, and 37 °C. The frequency-temperature superposition was applied to extend the testing frequency range to a much higher level (at least 3800 Hz). The generalized linear solid model was employed to describe the constitutive relation of the TM. The storage modulus E' and the loss modulus E″ were obtained from 11 specimens. The mean storage modulus was 15.1 MPa at 1 Hz and 27.6 MPa at 3800 Hz. The mean loss modulus was 0.28 MPa at 1 Hz and 4.1 MPa at 3800 Hz. The results show that the frequency-temperature superposition is a feasible approach to study the dynamic properties of the ear soft tissues. The dynamic properties of human TM obtained in this study provide a better description of the damping behavior of ear tissues. The properties can be transferred into the finite element model of the human ear to replace the Rayleigh type damping. The data reported here contribute to the biomechanics of the middle ear and improve the accuracy of the FE model for the human ear. PMID:22820983
Using dynamic holography for studying the elastic properties of solids
NASA Astrophysics Data System (ADS)
Kamshilin, A. A.; Oliva, A.; Moreno, E.
1990-06-01
The elastic properties of several well-known materials (aluminum, duralumin, steel, and PVC) were investigated using an automatic holographic interferometer with a photorefractive electrooptical titanium sillenite crystal (Bi12TiO20). The Young's moduli determined by this method are in good agreement with the values from reference tables. The method is characterized by high reliability and does not require the use of expensive vibration isolation equipment since the reliability of holographic interferograms depends on the adaptability of the crystals to changing external conditions.
Properties of hot liquid cerium by LDA + U molecular dynamics.
Siberchicot, Bruno; Clérouin, Jean
2012-11-14
We present ab initio simulations of liquid cerium in the framework of the LDA + U formulation. The liquid density has been determined self-consistently by searching for the zero pressure equilibrium state at 1320 K with the same set of parameters (U and J) and occupation matrices as those optimized for the γ phase. We have computed static and transport properties. The liquid produced by the simulations appears more structured than the available measurements. This raises questions regarding the ability of the theory to describe such a complex liquid. Conductivity calculations and temperature dependences are nevertheless in reasonable agreement with data.
The Structural and Dynamic Properties of Cobalt Metal Under Temperature
NASA Astrophysics Data System (ADS)
Kien, P. H.; Hung, P. K.
2013-12-01
In this paper, cobalt metal is investigated by molecular dynamics (MD) simulation with the Pak-Doyam potential. The models of cobalt metal are constructed in a wide temperature range. The simulation reveals that the cobalt metal may exist in three phases: amorphous, nano-crystalline and liquid in the temperature range from 200 K to 1500 K. The structure of obtained models Co is analyzed through the radial distribution function (RDF), coordination number distribution and dependence of the Wendt-Abraham ratio defined as gmin/gmax under temperature. The simulation found a large number of native vacancies depending on the relaxation degree. The number of these native vacancies can play a role of diffusion vehicle for cobalt atom in amorphous matrix. The diffusion coefficient of cobalt atom in liquid and amorphous phases is evaluated by Einstein equation and concentration of native vacancies.
Dynamical properties of ultracold bosons in an optical lattice
Huber, S. D.; Blatter, G.; Altman, E.; Buechler, H. P.
2007-02-15
We study the excitation spectrum of strongly correlated lattice bosons for the Mott-insulating phase and for the superfluid phase close to localization. Within a Schwinger-boson mean-field approach we find two gapped modes in the Mott insulator and the combination of a sound mode (Goldstone) and a gapped (Higgs) mode in the superfluid. To make our findings comparable with experimental results, we calculate the dynamic structure factor as well as the linear response to the optical lattice modulation introduced by Stoeferle et al. [Phys. Rev. Lett. 92, 130403 (2004)]. We find that the puzzling finite frequency absorption observed in the superfluid phase could be explained via the excitation of the gapped (Higgs) mode. We check the consistency of our results with an adapted f-sum rule and propose an extension of the experimental technique by Stoeferle et al. to further verify our findings.
Dynamical properties of nimodipine molecules confined in SBA-15 matrix
NASA Astrophysics Data System (ADS)
Kiwilsza, A.; Pajzderska, A.; Mielcarek, J.; Jenczyk, J.; Wąsicki, J.
2016-08-01
The paper reports results of 13C and 1H ssNMR for nimodipine confined in mesopores of SBA-15 for the samples (i) containing nimodipine molecules inside and on the external surface of silica, (ii) containing nimodipine only inside pores forming an incomplete monolayer on the surface (iii) for bulk nimodipine. The measurements permitted comparison of the dynamics of nimodipine bulk and confined in pores. The confined nimodipine is in an amorphous state and has additional degrees of rotational freedom with respect to the bulk one. The height of the energy barrier related to the rotation of methyl groups in confined nimodipine is lower than in bulk nimodipine. The higher mobility of nimodipine molecules confined in silica pores can explain the higher release rate of nimodipine from silica matrix than dissolution rate of bulk drug.
RAPID DYNAMICAL MASS SEGREGATION AND PROPERTIES OF FRACTAL STAR CLUSTERS
Yu Jincheng; Chen Li; De Grijs, Richard
2011-05-01
We investigate the evolution of young star clusters using N-body simulations. We confirm that subvirial and fractal-structured clusters will dynamically mass segregate on a short timescale (within 0.5 Myr). We adopt a modified minimum-spanning-tree method to measure the degree of mass segregation, demonstrating that the stars escaping from a cluster's potential are important for the temporal dependence of mass segregation in the cluster. The form of the initial velocity distribution will also affect the degree of mass segregation. If it depends on radius, the outer parts of the cluster would expand without undergoing collapse. In velocity space, we find 'inverse mass segregation', which indicates that massive stars have higher velocity dispersions than their lower-mass counterparts.
Dynamic properties of structural transition in iron under uniaxial compression.
Shao, J L; Duan, S Q; He, A M; Qin, C S; Wang, P
2009-06-17
By using molecular dynamics simulations, we have successfully simulated the bcc [Formula: see text] hcp structural transition in single-crystal iron under isothermal compression along the [001] direction. The results reveal a distinct softening of C(33) and a hardening of C(31) (or C(32)) prior to the transition and an over-relaxation of the stress after transition. Above the critical stress the morphology evolution of structural transition is analyzed, which can be divided into four stages: hcp homogeneously nucleated, columnar grains formed, nuclei competed and merged, and a laminar structure formed along {110} planes. Besides, our simulations demonstrate that in mixed phases the hcp phase has negative shear stress and the potential of the hcp phase is higher than the bcc phase, and the shear stress of the system keeps a linear decrease with hcp mass fraction. The effect of temperature on the structural transition is also discussed. PMID:21693955
Measurement of interstage fluid-annulus dynamical properties
NASA Technical Reports Server (NTRS)
Adams, M. L.; Makay, E.; Diaz-Tous, I. A.
1982-01-01
The work described in this paper is part of an Electric Power Research Institute sponsored effort to improve rotor vibrational performance on power plant feed water pumps. A major objective of this effort is to reduce vibration levels by devising inter-stage sealing configurations with optimized damping capacity, realizing that the typical multi-stage centrifugal pump has several ore inter-stage fluid annuli than it has journal bearings. Also, the fluid annuli are distributed between the journal bearings where vibration levels are highest and can therefore be 'exercised' more as dampers than can the bearings. Described in this paper is a test apparatus which has been built to experimentally determine fluid-annulus dynamical coefficients for various configurations of inter-stage sealing geometry.
Experimental Studies on Dynamic Properties of Fibrous Aerosols
NASA Astrophysics Data System (ADS)
Yang, Miintsong
Throughout the development of the theory of fibrous aerosol particles, the dynamic behaviour of fibrous aerosol particles has most often been approximated by prolate spheroids. During recent experiments with chain-like particles of axis ratios between 5 and 1000, it became clear that the dynamics of fibrous particles needs to be well studied. This work addresses this need by studying both translational and rotational motions using various techniques. One of the measurements described below extends the classical work done with macroscopic bodies in oil tanks. The determination of drag and shape factors of chains and cylinders relative to that of prolate spheroids was obtained with chains of equal sized spheres and tungsten cylinders of various axis ratios between 2 and 50. Re was kept below ca. 0.01 for all particles by using silicone oil with a viscosity of ca. 110 poise. Empirical wall corrections in both principal orientations were developed for prolated bodies moving along the axis of an "infinitely long" cylindrical tube. Respective uncertainties for shape factors and wall corrections were typically (+OR-)1% and (+OR-)10%. The other measurement studied measures electrical light scattering of fibrous aerosols. Due to Brownian rotational motion, the size distribution function to nonspherical aerosols was determined after removing the electrical field which had been applied to the aerosol flow by measuring the decay of intensity of scattered light in a small foward angle with respect to the laser beam. Some necessary inter -instrument comparisons were made by using three different sizes of chain-like aerosols. Whether NNLS, nonlinear regression, or lognormal fittings were used they yielded very consistent results. The agreement of the count median between comparisons was very satisfactory. The uncertainty of the mean size was typically (+OR-)3%.
Dynamic Regulation of Hepatic Lipid Droplet Properties by Diet
Crunk, Amanda E.; Monks, Jenifer; Murakami, Aya; Jackman, Matthew; MacLean, Paul S.; Ladinsky, Mark; Bales, Elise S.; Cain, Shannon; Orlicky, David J.; McManaman, James L.
2013-01-01
Cytoplasmic lipid droplets (CLD) are organelle-like structures that function in neutral lipid storage, transport and metabolism through the actions of specific surface-associated proteins. Although diet and metabolism influence hepatic CLD levels, how they affect CLD protein composition is largely unknown. We used non-biased, shotgun, proteomics in combination with metabolic analysis, quantitative immunoblotting, electron microscopy and confocal imaging to define the effects of low- and high-fat diets on CLD properties in fasted-refed mice. We found that the hepatic CLD proteome is distinct from that of CLD from other mammalian tissues, containing enzymes from multiple metabolic pathways. The hepatic CLD proteome is also differentially affected by dietary fat content and hepatic metabolic status. High fat feeding markedly increased the CLD surface density of perilipin-2, a critical regulator of hepatic neutral lipid storage, whereas it reduced CLD levels of betaine-homocysteine S-methyltransferase, an enzyme regulator of homocysteine levels linked to fatty liver disease and hepatocellular carcinoma. Collectively our data demonstrate that the hepatic CLD proteome is enriched in metabolic enzymes, and that it is qualitatively and quantitatively regulated by diet and metabolism. These findings implicate CLD in the regulation of hepatic metabolic processes, and suggest that their properties undergo reorganization in response to hepatic metabolic demands. PMID:23874434
Effects of Thermal Treatment on the Dynamic Mechanical Properties of Coal Measures Sandstone
NASA Astrophysics Data System (ADS)
Li, Ming; Mao, Xianbiao; Cao, Lili; Pu, Hai; Mao, Rongrong; Lu, Aihong
2016-09-01
Many projects such as the underground gasification of coal seams and coal-bed methane mining (exploitation) widely involve the dynamic problems of coal measures sandstone achieved via thermal treatment. This study examines the dynamic mechanical properties of coal measures sandstone after thermal treatment by means of an MTS653 high-temperature furnace and Split Hopkinson pressure bar test system. Experimental results indicate that 500 °C is a transition point for the dynamic mechanical parameters of coal measures sandstone. The dynamic elastic modulus and peak strength increase linearly from 25 to 500 °C while the dynamic peak strain decreases linearly over the same temperature range. The dynamic elastic modulus and peak strength drop quickly from 500 to 800 °C, with a significant increase in the dynamic peak strain over the same temperature range. The rock mechanics are closely linked to material composition and mesoscopic structure. Analysis by X-ray diffraction and scanning electron microscopy indicate that the molecules inside the sandstone increase in density due to the thermal expansion of the material particles, which effectively improves the deformation resistance and carrying capacity of the sandstone and reduces the likelihood of axial deformation. With heat treatment that exceeds 500 °C, the dynamic mechanical properties rapidly weaken due to the decomposition of kaolinite; additionally, hot cracking of the mineral particles within the materials arises from coal sandstone internal porosity, and other defects gradually appear.
NASA Astrophysics Data System (ADS)
Schwanzer, Dieter F.; Coslovich, Daniele; Kahl, Gerhard
2016-10-01
Systems with short-range attractive and long-range repulsive interactions are able to form mesophases at sufficiently low temperatures. In two dimensions, such mesophases emerge as clusters, stripes or bubbles. Using extensive Monte Carlo simulations we investigate the static and the dynamic properties of such a cluster-forming system over a broad temperature range and for different densities. Via the static properties we analyse how ordering into close packed configurations sets in both at the level of the particles as well as at the level of the clusters. The dynamic properties provide information on how, at low temperature, the motion of individual particles is influenced by the dynamic slowing down of the clusters. Finally, we discuss the different diffusion mechanisms at play at low and intermediate densities.
Schwanzer, Dieter F; Coslovich, Daniele; Kahl, Gerhard
2016-10-19
Systems with short-range attractive and long-range repulsive interactions are able to form mesophases at sufficiently low temperatures. In two dimensions, such mesophases emerge as clusters, stripes or bubbles. Using extensive Monte Carlo simulations we investigate the static and the dynamic properties of such a cluster-forming system over a broad temperature range and for different densities. Via the static properties we analyse how ordering into close packed configurations sets in both at the level of the particles as well as at the level of the clusters. The dynamic properties provide information on how, at low temperature, the motion of individual particles is influenced by the dynamic slowing down of the clusters. Finally, we discuss the different diffusion mechanisms at play at low and intermediate densities. PMID:27546155
Transformation properties and third-order aberrations of thin dynamic χ(2) holograms
NASA Astrophysics Data System (ADS)
Miloglyadov, E. V.; Stasel'ko, D. I.
2016-07-01
The results of a theoretical study of the transformation properties of thin dynamic χ(2) holograms for all frequency mixing versions are generalized, and a general pattern of transformations of reconstructed images (recorded and read at different frequencies) is developed. The principles of ray geometric construction of reconstructed images are determined. The theory of thin dynamic χ(2) holograms is extended to the range of third-order aberrations.
Phonon properties of graphene derived from molecular dynamics simulations.
Koukaras, Emmanuel N; Kalosakas, George; Galiotis, Costas; Papagelis, Konstantinos
2015-01-01
A method that utilises atomic trajectories and velocities from molecular dynamics simulations has been suitably adapted and employed for the implicit calculation of the phonon dispersion curves of graphene. Classical potentials widely used in the literature were employed. Their performance was assessed for each individual phonon branch and the overall phonon dispersion, using available inelastic x-ray scattering data. The method is promising for systems with large scale periodicity, accounts for anharmonic effects and non-bonding interactions with a general environment, and it is applicable under finite temperatures. The temperature dependence of the phonon dispersion curves has been examined with emphasis on the doubly degenerate Raman active Γ-E2g phonon at the zone centre, where experimental results are available. The potentials used show diverse behaviour. The Tersoff-2010 potential exhibits the most systematic and physically sound behaviour in this regard, and gives a first-order temperature coefficient of χ = -0.05 cm(-1)/K for the Γ-E2g shift in agreement with reported experimental values.
Characterization of Sensory Properties of Flavanols - A Molecular Dynamic Approach.
Ferrer-Gallego, Raúl; Quijada-Morín, Natalia; Brás, Natércia F; Gomes, Paula; de Freitas, Victor; Rivas-Gonzalo, Julián C; Escribano-Bailón, M Teresa
2015-07-01
In this work, sensations elicited by catechin and procyanidins in comparison with those elicited by gallocatechin and prodelphinidins were evaluated by means of a sensory panel. To obtain further insights into the mechanisms of action, molecular dynamics (MD) simulations and saturation transfer difference nuclear magnetic resonance (STD NMR) experiments have been performed. Results showed clear differences between the 2 types of flavanols. Dihydroxylated B-ring flavanols were more astringent, bitter, dry, rough, unripe, and persistent than trihydroxylated B-ring ones. Besides, these last compounds were smoother, more velvety, and viscous. MD simulations and STD NMR experiments support results obtained from tasting panel. MD results suggested that catechin binds to a human salivary proline-rich peptide IB714 faster than gallocatechin and this interaction is maintained longer. IB714 can interact with 2 catechin molecules concurrently while only interacts with 1 gallocatechin molecule. Accordingly, STD NMR experiments showed a greater affinity of catechin than gallocatechin for the peptide (K D = 2.7 and 25.7, respectively). Results indicate that the number of hydroxyl substituents present in B-ring of the flavanic nucleus is decisive for the interaction with salivary proteins and the development of astringency perception. PMID:25934978
Nanocrystalline silicon: Lattice dynamics and enhanced thermoelectric properties
Claudio, Tania; Stein, Niklas; Stroppa, Daniel G.; Klobes, Benedikt; Koza, Michael Marek; Kudejova, Petra; Petermann, Nils; Wiggers, Hartmut; Schierning, Gabi; Hermann, Raphaël P.
2014-12-21
In this study, silicon has several advantages when compared to other thermoelectric materials, but until recently it was not used for thermoelectric applications due to its high thermal conductivity, 156 W K^{-1} m^{-1} at room temperature. Nanostructuration as means to decrease thermal transport through enhanced phonon scattering has been a subject of many studies. In this work we have evaluated the effects of nanostructuration on the lattice dynamics of bulk nanocrystalline doped silicon. The samples were prepared by gas phase synthesis, followed by current and pressure assisted sintering. The heat capacity, density of phonons states, and elastic constants were measured, which all reveal a significant, ≈25%, reduction in the speed of sound. The samples present a significantly decreased lattice thermal conductivity, ≈25 W K^{-1} m^{-1}, which, combined with a very high carrier mobility, results in a dimensionless figure of merit with a competitive value that peaks at ZT ≈ 0.57 at 973 °C. Due to its easily scalable and extremely low-cost production process, nanocrystalline Si prepared by gas phase synthesis followed by sintering could become the material of choice for high temperature thermoelectric generators.
Phonon properties of graphene derived from molecular dynamics simulations
Koukaras, Emmanuel N.; Kalosakas, George; Galiotis, Costas; Papagelis, Konstantinos
2015-01-01
A method that utilises atomic trajectories and velocities from molecular dynamics simulations has been suitably adapted and employed for the implicit calculation of the phonon dispersion curves of graphene. Classical potentials widely used in the literature were employed. Their performance was assessed for each individual phonon branch and the overall phonon dispersion, using available inelastic x-ray scattering data. The method is promising for systems with large scale periodicity, accounts for anharmonic effects and non-bonding interactions with a general environment, and it is applicable under finite temperatures. The temperature dependence of the phonon dispersion curves has been examined with emphasis on the doubly degenerate Raman active Γ-E2g phonon at the zone centre, where experimental results are available. The potentials used show diverse behaviour. The Tersoff-2010 potential exhibits the most systematic and physically sound behaviour in this regard, and gives a first-order temperature coefficient of χ = −0.05 cm−1/K for the Γ-E2g shift in agreement with reported experimental values. PMID:26316252
Nanocrystalline silicon: Lattice dynamics and enhanced thermoelectric properties
Claudio, Tania; Stein, Niklas; Stroppa, Daniel G.; Klobes, Benedikt; Koza, Michael Marek; Kudejova, Petra; Petermann, Nils; Wiggers, Hartmut; Schierning, Gabi; Hermann, Raphaël P.
2014-12-21
In this study, silicon has several advantages when compared to other thermoelectric materials, but until recently it was not used for thermoelectric applications due to its high thermal conductivity, 156 W K-1 m-1 at room temperature. Nanostructuration as means to decrease thermal transport through enhanced phonon scattering has been a subject of many studies. In this work we have evaluated the effects of nanostructuration on the lattice dynamics of bulk nanocrystalline doped silicon. The samples were prepared by gas phase synthesis, followed by current and pressure assisted sintering. The heat capacity, density of phonons states, and elastic constants were measured,more » which all reveal a significant, ≈25%, reduction in the speed of sound. The samples present a significantly decreased lattice thermal conductivity, ≈25 W K-1 m-1, which, combined with a very high carrier mobility, results in a dimensionless figure of merit with a competitive value that peaks at ZT ≈ 0.57 at 973 °C. Due to its easily scalable and extremely low-cost production process, nanocrystalline Si prepared by gas phase synthesis followed by sintering could become the material of choice for high temperature thermoelectric generators.« less
Nanocrystalline silicon: lattice dynamics and enhanced thermoelectric properties.
Claudio, Tania; Stein, Niklas; Stroppa, Daniel G; Klobes, Benedikt; Koza, Michael Marek; Kudejova, Petra; Petermann, Nils; Wiggers, Hartmut; Schierning, Gabi; Hermann, Raphaël P
2014-12-21
Silicon has several advantages when compared to other thermoelectric materials, but until recently it was not used for thermoelectric applications due to its high thermal conductivity, 156 W K(-1) m(-1) at room temperature. Nanostructuration as means to decrease thermal transport through enhanced phonon scattering has been a subject of many studies. In this work we have evaluated the effects of nanostructuration on the lattice dynamics of bulk nanocrystalline doped silicon. The samples were prepared by gas phase synthesis, followed by current and pressure assisted sintering. The heat capacity, density of phonons states, and elastic constants were measured, which all reveal a significant, ≈25%, reduction in the speed of sound. The samples present a significantly decreased lattice thermal conductivity, ≈25 W K(-1) m(-1), which, combined with a very high carrier mobility, results in a dimensionless figure of merit with a competitive value that peaks at ZT≈ 0.57 at 973 °C. Due to its easily scalable and extremely low-cost production process, nanocrystalline Si prepared by gas phase synthesis followed by sintering could become the material of choice for high temperature thermoelectric generators. PMID:24848359
Investigation of dynamic properties of erbium fiber laser for ultrasonic sensing.
Wu, Qi; Okabe, Yoji; Sun, Junqiang
2014-04-01
Dynamic properties of an erbium fiber laser (EFL) is researched and demonstrated for ultrasonic sensing in this research. The EFL has ring cavity incorporated with a phase-shifted fiber Bragg grating. A numerical model is used to analyze its dynamic responses to quasi-static change, continuous wave and burst wave. The ultrasonic behavior of the EFL resembles the forced single degree of freedom vibration with damping. Corresponding experimental results fit the simulation results well, showing some interesting ultrasonic properties of this EFL. After certain data process method, this EFL can be used in practical ultrasonic nondestructive testing.
NASA Astrophysics Data System (ADS)
Zhao, G.; Mu, H. F.
2014-11-01
Using ab initio molecular dynamics simulations, the pressure dependence of structural and dynamical properties in melt sulfur along 1085 K isotherm was studied with pressure range from 4.18 to 15.8 GPa. It was found that the atomic chains in melt sulfur abruptly break twice with increasing pressure. The electric density of state near EF and the diffusion coefficient both show abrupt increase along with these two times of breakages. These changes would strongly influence the physical properties such as conductivity and viscosity. However, the density discontinuity along the isotherm, indication of a first-order phase transition, was not found.
Lattice dynamics and thermoelectric properties of nanocrystalline silicon-germanium alloys
Claudio, Tania; Stein, Niklas; Peterman, Nils; Stroppa, Daniel; Koza, Michael M.; Wiggers, Hartmut; Klobes, B.; Schierning, Gabi; Hermann, Raphael P.
2015-10-26
The lattice dynamics and thermoelectric properties of sintered phosphorus-doped nanostructured silicon- germanium alloys obtained by gas-phase synthesis were studied. Measurements of the density of phonon states by inelastic neutron scattering were combined with measurements of the elastic constants and the low- temperature heat capacity. A strong influence of nanostructuring and alloying on the lattice dynamics was observed. The thermoelectric transport properties of samples with different doping as well as samples sintered at different temperature were characterized between room temperature and 1000C. A peak figure of merit zT = 0:88 at 900C is observed and comparatively insensitive to the aforementioned param- eter variations.
Investigation of dynamic properties of erbium fiber laser for ultrasonic sensing.
Wu, Qi; Okabe, Yoji; Sun, Junqiang
2014-04-01
Dynamic properties of an erbium fiber laser (EFL) is researched and demonstrated for ultrasonic sensing in this research. The EFL has ring cavity incorporated with a phase-shifted fiber Bragg grating. A numerical model is used to analyze its dynamic responses to quasi-static change, continuous wave and burst wave. The ultrasonic behavior of the EFL resembles the forced single degree of freedom vibration with damping. Corresponding experimental results fit the simulation results well, showing some interesting ultrasonic properties of this EFL. After certain data process method, this EFL can be used in practical ultrasonic nondestructive testing. PMID:24718214
NASA Technical Reports Server (NTRS)
Grauer, Jared A.; Morelli, Eugene A.
2013-01-01
A nonlinear simulation of the NASA Generic Transport Model was used to investigate the effects of errors in sensor measurements, mass properties, and aircraft geometry on the accuracy of dynamic models identified from flight data. Measurements from a typical system identification maneuver were systematically and progressively deteriorated and then used to estimate stability and control derivatives within a Monte Carlo analysis. Based on the results, recommendations were provided for maximum allowable errors in sensor measurements, mass properties, and aircraft geometry to achieve desired levels of dynamic modeling accuracy. Results using other flight conditions, parameter estimation methods, and a full-scale F-16 nonlinear aircraft simulation were compared with these recommendations.
Mean and covariance properties of dynamic PET reconstructions from list-mode data.
Asma, Evren; Leahy, Richard M
2006-01-01
We derive computationally efficient methods for the estimation of the mean and variance properties of penalized likelihood dynamic positron emission tomography (PET) images. This allows us to predict the accuracy of reconstructed activity estimates and to compare reconstruction algorithms theoretically. We combine a bin-mode approach in which data is modeled as a collection of independent Poisson random variables at each spatiotemporal bin with the space-time separabilities in the imaging equation and penalties to derive rapidly computable analytic mean and variance approximations. We use these approximations to compare bias/variance properties of our dynamic PET image reconstruction algorithm with those of multiframe static PET reconstructions.
Avalanche properties in a transport model based on critical-gradient fluctuation dynamics
Garcia, L.; Carreras, B.A.
2005-09-15
A simple one-dimensional transport model based on critical-gradient fluctuation dynamics is applied to describe some of the properties of plasma-turbulence-induced transport. This model combines avalanche-like transport with diffusion. The particle flux is self-regulated by the stability properties of the fluctuations. A high-gradient edge region emerges where transport dynamics is close to marginal stability. In steady state, the core remains at the subcritical gradient. The avalanches change from quasiperiodic events triggered mostly near the edge region to intermittent transport events depending on the noise level of the particle source.
Impact and dynamic mechanical thermal properties of textile silk reinforced epoxy resin composites
NASA Astrophysics Data System (ADS)
Yang, K.; Guan, J.
2016-07-01
Silk fabric reinforced epoxy resin composites (SFRPs) were prepared using simple techniques of hand lay-up, hot-press and vacuum treatment, and a series of volume fractions of silk reinforcements were achieved. The impact properties and dynamic mechanical properties of SFRPs were investigated using a pendulum impact testing method and dynamic mechanical thermal analysis (DMTA). The results suggest that silk reinforcement could greatly enhance the mechanical performances of SFRPs. The impact strength reached a maximum of 71 kJ/m2 for 60%-silk SFRP, which demonstrated a potential of silk composites for defence and impact- resistant materials.
NASA Astrophysics Data System (ADS)
Wang, Yuliang; Wang, Huimin; Bi, Shusheng; Guo, Bin
2016-07-01
The dynamic wetting properties of atomic force microscopy (AFM) tips are of much concern in many AFM-related measurement, fabrication, and manipulation applications. In this study, the wetting properties of silicon and silicon nitride AFM tips are investigated through dynamic contact angle measurement using a nano-Wilhelmy balance based method. This is done by capillary force measurement during extension and retraction motion of AFM tips relative to interfacial nanobubbles. The working principle of the proposed method and mathematic models for dynamic contact angle measurement are presented. Geometric models of AFM tips were constructed using scanning electronic microscopy (SEM) images taken from different view directions. The detailed process of tip-nanobubble interaction was investigated using force-distance curves of AFM on nanobubbles. Several parameters including nanobubble height, adhesion and capillary force between tip and nanobubbles are extracted. The variation of these parameters was studied over nanobubble surfaces. The dynamic contact angles of the AFM tips were calculated from the capillary force measurements. The proposed method provides direct measurement of dynamic contact angles for AFM tips and can also be taken as a general approach for nanoscale dynamic wetting property investigation.
Wang, Yuliang; Wang, Huimin; Bi, Shusheng; Guo, Bin
2016-01-01
The dynamic wetting properties of atomic force microscopy (AFM) tips are of much concern in many AFM-related measurement, fabrication, and manipulation applications. In this study, the wetting properties of silicon and silicon nitride AFM tips are investigated through dynamic contact angle measurement using a nano-Wilhelmy balance based method. This is done by capillary force measurement during extension and retraction motion of AFM tips relative to interfacial nanobubbles. The working principle of the proposed method and mathematic models for dynamic contact angle measurement are presented. Geometric models of AFM tips were constructed using scanning electronic microscopy (SEM) images taken from different view directions. The detailed process of tip-nanobubble interaction was investigated using force-distance curves of AFM on nanobubbles. Several parameters including nanobubble height, adhesion and capillary force between tip and nanobubbles are extracted. The variation of these parameters was studied over nanobubble surfaces. The dynamic contact angles of the AFM tips were calculated from the capillary force measurements. The proposed method provides direct measurement of dynamic contact angles for AFM tips and can also be taken as a general approach for nanoscale dynamic wetting property investigation. PMID:27452115
Appalakondaiah, S.; Vaitheeswaran, G.; Lebègue, S.
2014-01-07
The effects of pressure on the structural and vibrational properties of the layered molecular crystal 1,1-diamino-2,2-dinitroethelene (FOX-7) are explored by first principles calculations. We observe significant changes in the calculated structural properties with different corrections for treating van der Waals interactions to Density Functional Theory (DFT), as compared with standard DFT functionals. In particular, the calculated ground state lattice parameters, volume and bulk modulus obtained with Grimme's scheme, are found to agree well with experiments. The calculated vibrational frequencies demonstrate the dependence of the intra and inter-molecular interactions on FOX-7 under pressure. In addition, we also found a significant increment in the N–H...O hydrogen bond strength under compression. This is explained by the change in bond lengths between nitrogen, hydrogen, and oxygen atoms, as well as calculated IR spectra under pressure. Finally, the computed band gap is about 2.3 eV with generalized gradient approximation, and is enhanced to 5.1 eV with the GW approximation, which reveals the importance of performing quasiparticle calculations in high energy density materials.
Dynamical properties of the hydration shell of fully deuterated myoglobin
NASA Astrophysics Data System (ADS)
Achterhold, Klaus; Ostermann, Andreas; Moulin, Martine; Haertlein, Michael; Unruh, Tobias; Parak, Fritz G.
2011-10-01
Freeze-dried perdeuterated sperm whale myoglobin was kept in a water-saturated atmosphere in order to obtain a hydration degree of 335 1H2O molecules per one myoglobin molecule. Incoherent neutron scattering was performed at the neutron spectrometer TOFTOF at the FRM II in an angular range of q from 0.6 to 1.8 Å-1 and a temperature range from 4 to 297 K. We used neutrons with a wavelength of λ αE 6 Å and an energy resolution of about 65 μeV corresponding to motions faster than 10 ps. At temperatures above 225 K, broad lines appear in the spectra caused by quasielastic scattering. For an explanation of these lines, we assumed that there are only two types of protons, those that are part of the hydration water (72%) and those that belong to the protein (28%). The protons of the hydration water were analyzed with the diffusion model of Singwi and Sjölander [Phys. Rev.PHRVAO0031-899X10.1103/PhysRev.119.863 119, 863 (1960)]. In this model, a water molecule stays for a time τ0 in a bound state performing oscillatory motions. Thereafter, the molecule performs free diffusion for the time τ1 in a nonbound state followed again by the oscillatory motions for τ0 and so forth. We used the general formulation with no simplifications as τ0≫τ1 or τ1≫τ0. At room temperature, we obtained τ0 αE 104 ps and τ1 αE 37 ps. For the protein bound hydrogen, the dynamics is described by a Brownian oscillator where the protons perform overdamped motions in limited space.
Dynamical properties of the hydration shell of fully deuterated myoglobin
Achterhold, Klaus; Parak, Fritz G.; Ostermann, Andreas; Moulin, Martine; Haertlein, Michael; Unruh, Tobias
2011-10-15
Freeze-dried perdeuterated sperm whale myoglobin was kept in a water-saturated atmosphere in order to obtain a hydration degree of 335 {sup 1}H{sub 2}O molecules per one myoglobin molecule. Incoherent neutron scattering was performed at the neutron spectrometer TOFTOF at the FRM II in an angular range of q from 0.6 to 1.8 A{sup -1} and a temperature range from 4 to 297 K. We used neutrons with a wavelength of {lambda}{alpha}E 6 A and an energy resolution of about 65 {mu}eV corresponding to motions faster than 10 ps. At temperatures above 225 K, broad lines appear in the spectra caused by quasielastic scattering. For an explanation of these lines, we assumed that there are only two types of protons, those that are part of the hydration water (72%) and those that belong to the protein (28%). The protons of the hydration water were analyzed with the diffusion model of Singwi and Sjoelander [Phys. Rev. 119, 863 (1960)]. In this model, a water molecule stays for a time {tau}{sub 0} in a bound state performing oscillatory motions. Thereafter, the molecule performs free diffusion for the time {tau}{sub 1} in a nonbound state followed again by the oscillatory motions for {tau}{sub 0} and so forth. We used the general formulation with no simplifications as {tau}{sub 0}>>{tau}{sub 1} or {tau}{sub 1}>>{tau}{sub 0}. At room temperature, we obtained {tau}{sub 0} {alpha}E 104 ps and {tau}{sub 1} {alpha}E 37 ps. For the protein bound hydrogen, the dynamics is described by a Brownian oscillator where the protons perform overdamped motions in limited space.
Dynamic properties of small-scale solar wind plasma fluctuations.
Riazantseva, M O; Budaev, V P; Zelenyi, L M; Zastenker, G N; Pavlos, G P; Safrankova, J; Nemecek, Z; Prech, L; Nemec, F
2015-05-13
The paper presents the latest results of the studies of small-scale fluctuations in a turbulent flow of solar wind (SW) using measurements with extremely high temporal resolution (up to 0.03 s) of the bright monitor of SW (BMSW) plasma spectrometer operating on astrophysical SPECTR-R spacecraft at distances up to 350,000 km from the Earth. The spectra of SW ion flux fluctuations in the range of scales between 0.03 and 100 s are systematically analysed. The difference of slopes in low- and high-frequency parts of spectra and the frequency of the break point between these two characteristic slopes was analysed for different conditions in the SW. The statistical properties of the SW ion flux fluctuations were thoroughly analysed on scales less than 10 s. A high level of intermittency is demonstrated. The extended self-similarity of SW ion flux turbulent flow is constantly observed. The approximation of non-Gaussian probability distribution function of ion flux fluctuations by the Tsallis statistics shows the non-extensive character of SW fluctuations. Statistical characteristics of ion flux fluctuations are compared with the predictions of a log-Poisson model. The log-Poisson parametrization of the structure function scaling has shown that well-defined filament-like plasma structures are, as a rule, observed in the turbulent SW flows. PMID:25848078
Dynamic properties of small-scale solar wind plasma fluctuations.
Riazantseva, M O; Budaev, V P; Zelenyi, L M; Zastenker, G N; Pavlos, G P; Safrankova, J; Nemecek, Z; Prech, L; Nemec, F
2015-05-13
The paper presents the latest results of the studies of small-scale fluctuations in a turbulent flow of solar wind (SW) using measurements with extremely high temporal resolution (up to 0.03 s) of the bright monitor of SW (BMSW) plasma spectrometer operating on astrophysical SPECTR-R spacecraft at distances up to 350,000 km from the Earth. The spectra of SW ion flux fluctuations in the range of scales between 0.03 and 100 s are systematically analysed. The difference of slopes in low- and high-frequency parts of spectra and the frequency of the break point between these two characteristic slopes was analysed for different conditions in the SW. The statistical properties of the SW ion flux fluctuations were thoroughly analysed on scales less than 10 s. A high level of intermittency is demonstrated. The extended self-similarity of SW ion flux turbulent flow is constantly observed. The approximation of non-Gaussian probability distribution function of ion flux fluctuations by the Tsallis statistics shows the non-extensive character of SW fluctuations. Statistical characteristics of ion flux fluctuations are compared with the predictions of a log-Poisson model. The log-Poisson parametrization of the structure function scaling has shown that well-defined filament-like plasma structures are, as a rule, observed in the turbulent SW flows.
Current Sheet Properties and Dynamics During Sympathetic Breakout Eruptions
NASA Astrophysics Data System (ADS)
Lynch, B. J.; Edmondson, J. K.
2013-12-01
We present the continued analysis of the high-resolution 2.5D MHD simulations of sympathetic magnetic breakout eruptions from a pseudostreamer source region. We examine the generation of X- and O-type null points during the current sheet tearing and track the magnetic island formation and evolution during periods of reconnection. The magnetic breakout eruption scenario forms an overlying 'breakout' current sheet that evolves slowly and removes restraining flux from above the sheared field core that will eventually become the center of the erupting flux rope-like structure. The runaway expansion from the expansion-breakout reconnection positive feedback enables the formation of the second, vertical/radial current sheet underneath the rising sheared field core as in the standard CHSKP eruptive flare scenario. We will examine the flux transfer rates through the breakout and flare current sheets and compare the properties of the field and plasma inflows into the current sheets and the reconnection jet outflows into the flare loops and flux rope ejecta.
Dynamic properties of small-scale solar wind plasma fluctuations
Riazantseva, M. O.; Budaev, V. P.; Zelenyi, L. M.; Zastenker, G. N.; Pavlos, G. P.; Safrankova, J.; Nemecek, Z.; Prech, L.; Nemec, F.
2015-01-01
The paper presents the latest results of the studies of small-scale fluctuations in a turbulent flow of solar wind (SW) using measurements with extremely high temporal resolution (up to 0.03 s) of the bright monitor of SW (BMSW) plasma spectrometer operating on astrophysical SPECTR-R spacecraft at distances up to 350 000 km from the Earth. The spectra of SW ion flux fluctuations in the range of scales between 0.03 and 100 s are systematically analysed. The difference of slopes in low- and high-frequency parts of spectra and the frequency of the break point between these two characteristic slopes was analysed for different conditions in the SW. The statistical properties of the SW ion flux fluctuations were thoroughly analysed on scales less than 10 s. A high level of intermittency is demonstrated. The extended self-similarity of SW ion flux turbulent flow is constantly observed. The approximation of non-Gaussian probability distribution function of ion flux fluctuations by the Tsallis statistics shows the non-extensive character of SW fluctuations. Statistical characteristics of ion flux fluctuations are compared with the predictions of a log-Poisson model. The log-Poisson parametrization of the structure function scaling has shown that well-defined filament-like plasma structures are, as a rule, observed in the turbulent SW flows. PMID:25848078
Dynamic biaxial tissue properties of the human cadaver aorta.
Shah, Chirag S; Hardy, Warren N; Mason, Matthew J; Yang, King H; Van Ee, Chris A; Morgan, Richard; Digges, Kennerly
2006-11-01
This study focuses on the biaxial mechanical properties of planar aorta tissue at strain rates likely to be experienced during automotive crashes. It also examines the structural response of the whole aorta to longitudinal tension. Twenty-six tissue-level tests were conducted using twelve thoracic aortas harvested from human cadavers. Cruciate samples were excised from the ascending, peri-isthmic, and descending regions. The samples were subjected to equibiaxial stretch at two nominal speed levels using a new biaxial tissue-testing device. Inertia-compensated loads were measured to facilitate calculation of true stress. High-speed videography and regional correlation analysis were used to track ink dots marked on the center of each sample to obtain strain. In a series of component-level tests, the response of the intact thoracic aorta to longitudinal stretch was obtained using seven aorta specimens. The aorta fails within the peri-isthmic region. The aorta fails in the transverse direction, and the intima fails before the media or adventitia. The aorta tissue exhibits nonlinear behavior. The aorta as complete structure can transect completely from 92 N axial load and 0.221 axial strain. Complete transection can be accompanied by intimal tears. These results have application to finite element modeling and the better understanding of traumatic rupture of the aorta. PMID:17311166
Lattice Dynamical Properties of Ferroelectric Thin Films at the Nanoscale
Xi, Xiaoxing
2014-01-13
In this project, we have successfully demonstrated atomic layer-by-layer growth by laser MBE from separate targets by depositing SrTiO3 films from SrO and TiO2 targets. The RHEED intensity oscillation was used to monitor and control the growth of each SrO and TiO2 layer. We have shown that by using separate oxide targets, laser MBE can achieve the same level of stoichiometry control as the reactive MBE. We have also studied strain relaxation in LaAlO3 films and its effect on the 2D electron gas at LaAlO3/SrTiO3 interface. We found that there are two layers of different in-plane lattice constants in the LaAlO3 films, one next to the SrTiO3 substrate nearly coherently strained, while the top part relaxed as the film thickness increases above 20 unit cells. This strain relaxation significantly affect the transport properties of the LaAlO3/SrTiO3 interface.
The dynamic, size-dependent properties of [5]-[12]cycloparaphenylenes.
Darzi, Evan R; Jasti, Ramesh
2015-09-21
[n]Cycloparaphenylenes (or "carbon nanohoops") are cyclic fragments of carbon nanotubes that consist of n para linked benzene rings. These strained, all sp(2) hybridized macrocycles, have size-dependent optical and electronic properties that are the most dynamic at the smallest size regime where n = 5-12. This review highlights the unique physical phenomena surrounding this class of polycyclic aromatic hydrocarbons, specifically emphasizing the novel structural, optical, and electronic properties of [5]-[12]CPPs. PMID:25913289
High-temperature properties of thorium dioxide: A first-principles molecular dynamics study
NASA Astrophysics Data System (ADS)
Nakamura, Hiroki; Machida, Masahiko
2016-09-01
Thorium has been considered a potential nuclear fuel for decades. To develop evaluation method for high-temperature properties of thorium dioxide as a candidate nuclear fuel, we perform first-principles molecular dynamics. The calculated enthalpy and thermal expansion agree well with the observed data. The Bredig transition temperature also coincides with experiments. Our results indicate that this method can provide reliable data of thermal properties of nuclear fuels.
Gupta, Rini; Chandra, Amalendu
2008-05-14
A series of molecular dynamics simulations of water-formic acid mixtures containing either an ionic solute or a neutral hydrophobic solute has been performed to study the extent of nonideality in the dynamics of these solutes for varying composition of the mixtures. The diffusion coefficients of the charged solutes, both cationic and anionic, are found to show nonideal behavior with variation of composition, and similar nonideality is also observed for the diffusion and orientational relaxation of solvent molecules in these mixtures. The diffusion coefficient of a neutral hydrophobic solute, however, decreases monotonically with increase in water concentration. We have also investigated some of the pair dynamical properties such as water-water and water-formic acid hydrogen bond relaxation and residence dynamics of water molecules in water and formic acid hydration shells. The lifetimes of water-water hydrogen bonds are found to be longer than those between formic acid carbonyl oxygen-water hydrogen bonds, whereas the lifetimes of formic acid hydroxyl hydrogen-water hydrogen bonds are longer than those of water-water hydrogen bonds. In general, the hydrogen bond lifetimes for both water-water and water-formic acid hydrogen bonds are found to decrease with increase in water concentration. Residence times of water molecules also show the same trend with increase in formic acid concentration. Interestingly, these pair dynamical properties show a monotonic dependence on composition without any maximum or minimum and behave almost ideally with respect to changes in the composition of the mixtures. The present calculations are performed with fixed-charge nonpolarizable models of the solvent and solute molecules without taking into account many-body polarization effects in an explicit manner. PMID:18532825
Probing Bogoliubov Quasiparticles in Superfluid ^3He with a `Vibrating-Wire Like' MEMS Device
NASA Astrophysics Data System (ADS)
Defoort, M.; Dufresnes, S.; Ahlstrom, S. L.; Bradley, D. I.; Haley, R. P.; Guénault, A. M.; Guise, E. A.; Pickett, G. R.; Poole, M.; Woods, A. J.; Tsepelin, V.; Fisher, S. N.; Godfrin, H.; Collin, E.
2016-05-01
We have measured the interaction between superfluid ^3He-B and a micro-machined goalpost-shaped device at temperatures below 0.2 T_c. The measured damping follows well the theory developed for vibrating wires, in which the Andreev reflection of quasiparticles in the flow field around the moving structure leads to a nonlinear frictional force. At low velocities, the damping force is proportional to velocity, while it tends to saturate for larger excitations. Above a velocity of 2.6 mm s^{-1}, the damping abruptly increases, which is interpreted in terms of Cooper-pair breaking. Interestingly, this critical velocity is significantly lower than that reported with other mechanical probes immersed in superfluid ^3He. Furthermore, we report on a nonlinear resonance shape for large motion amplitudes that we interpret as an inertial effect due to quasiparticle friction, but other mechanisms could possibly be invoked as well.
Fast decay of a three-quasiparticle isomer in {sup 171}Tm
Walker, P. M.; Wood, R. J.; El-Masri, H. M.; Wheldon, C.; Dracoulis, G. D.; Kibedi, T.; Bark, R. A.; Davidson, P. M.; Lane, G. J.; Moon, C.; Bruce, A. M.; Orce, J. N.; Estevez, F. M. Prados; Byrne, A. P.; Wilson, A. N.
2009-04-15
Incomplete-fusion reactions have been used to study high-spin states in {sup 171}Tm. Gamma rays and conversion electrons were measured using pulsed-beam conditions for enhanced isomer sensitivity. A K{sup {pi}}=19/2{sup +}, three-quasiparticle isomer was identified, with a half-life of 1.7(2){mu}s. The faster than expected transition rates from the isomer can be understood as being due to a chance near-degeneracy, with mixing between the isomeric state and the I{sup {pi}}=19/2{sup +} member of the one-quasiparticle rotational band to which it decays. The implied mixing matrix element is 12(2) eV.
Hess, Christian; Sykora, Steffen; Hänke, Torben; Schlegel, Ronny; Baumann, Danny; Zabolotnyy, Volodymyr B; Harnagea, Luminita; Wurmehl, Sabine; van den Brink, Jeroen; Büchner, Bernd
2013-01-01
Several angle-resolved photoemission spectroscopy (ARPES) studies reveal a poorly nested Fermi surface of LiFeAs, far away from a spin density wave instability, and clear-cut superconducting gap anisotropies. On the other hand a very different, more nested Fermi surface and dissimilar gap anisotropies have been obtained from quasiparticle interference (QPI) data, which were interpreted as arising from intraband scattering within holelike bands. Here we show that this ARPES-QPI paradox is completely resolved by interband scattering between the holelike bands. The resolution follows from an excellent agreement between experimental quasiparticle scattering data and T-matrix QPI calculations (based on experimental band structure data), which allows disentangling interband and intraband scattering processes.
Two-quasiparticle states in {sup 250}Bk studied by decay scheme and transfer reaction spectroscopy
Ahmad, I.; Kondev, F. G.; Koenig, Z. M.; McHarris, Wm. C.; Yates, S. W.
2008-05-15
Two-quasiparticle states in {sup 250}Bk were investigated with decay scheme studies and the single-neutron transfer reaction {sup 249}Bk(d,p){sup 250}Bk. Mass-separated sources of {sup 254}Es were used for {alpha} singles and {alpha}-{gamma} coincidence measurements. These studies, plus previous studies of {sup 254}Es{sup m} {alpha} decay and the {sup 249}Bk(n,{gamma}) reaction, provide spins and parities of the observed levels. The transfer reaction {sup 249}Bk(d,p){sup 250}Bk was used to deduce neutron single-particle components of the observed bands. Six pairs of singlet and triplet states, formed by the coupling of proton and neutron one-quasiparticle states, were identified. The splitting energies between the triplet and singlet states were found to be in agreement with previous calculations.
Structure of three-quasiparticle isomers in {sup 169}Ho and {sup 171}Tm.
Dracoulis, G. D.; Lane, G. J.; Hughes, R. O.; Kondev, F. G.; Watanabe, H.; Seweryniak, D.; Zhu, S.; Carpenter, M. P.; Chiara, C. J.; Janssens, R. V. F.; Lauritsen, T.; Lister, C. J.; McCutchan, E. A.; Stefanescu, I.; Chowdhury, P.
2010-09-17
A three-quasiparticle isomer with {tau}=170(8) {micro}s and K{sup {pi}} = (19/2{sup +}) has been identified in the neutron-rich isotope {sup 169}Ho. The isomer decays with K-forbidden transitions to members of a band associated with the 7/2-[523] proton configuration, whose structure is characterized through analysis of the in-band {gamma}-ray branching ratios. In the isotone {sup 171}Tm, the rotational band based on the known 19/2{sup +}, three-quasiparticle isomer has also been observed. Alternative one-proton two-neutron configurations for the isomer in {sup 169}Ho are discussed in terms of multiquasiparticle calculations and through a comparison with the structures observed in {sup 171}Tm.
Structure of three-quasiparticle isomers in {sup 169}Ho and {sup 171}Tm
Dracoulis, G. D.; Lane, G. J.; Hughes, R. O.; Kondev, F. G.; Chiara, C. J.; Watanabe, H.; Seweryniak, D.; Zhu, S.; Carpenter, M. P.; Janssens, R. V. F.; Lauritsen, T.; Lister, C. J.; McCutchan, E. A.; Stefanescu, I.; Chowdhury, P.
2010-09-15
A three-quasiparticle isomer with {tau}=170(8) {mu}s and K{sup {pi}=} (19/2{sup +}) has been identified in the neutron-rich isotope {sup 169}Ho. The isomer decays with K-forbidden transitions to members of a band associated with the 7/2{sup -}[523] proton configuration, whose structure is characterized through analysis of the in-band {gamma}-ray branching ratios. In the isotone {sup 171}Tm, the rotational band based on the known 19/2{sup +}, three-quasiparticle isomer has also been observed. Alternative one-proton two-neutron configurations for the isomer in {sup 169}Ho are discussed in terms of multiquasiparticle calculations and through a comparison with the structures observed in {sup 171}Tm.
Coherent quasiparticles with a small fermi surface in lightly doped Sr(3)Ir(2)O(7).
de la Torre, A; Hunter, E C; Subedi, A; McKeown Walker, S; Tamai, A; Kim, T K; Hoesch, M; Perry, R S; Georges, A; Baumberger, F
2014-12-19
We characterize the electron doping evolution of (Sr_{1-x}La_{x})_{3}Ir_{2}O_{7} by means of angle-resolved photoemission. Concomitant with the metal insulator transition around x≈0.05 we find the emergence of coherent quasiparticle states forming a closed small Fermi surface of volume 3x/2, where x is the independently measured La concentration. The quasiparticle weight Z remains large along the entire Fermi surface, consistent with the moderate renormalization of the low-energy dispersion, and no pseudogap is observed. This indicates a conventional, weakly correlated Fermi liquid state with a momentum independent residue Z≈0.5 in lightly doped Sr_{3}Ir_{2}O_{7}. PMID:25554897
Quasiparticle electronic structure of Bi2Se3 via the sc-COHSEX+GW approach
NASA Astrophysics Data System (ADS)
Barker, Bradford A.; Deslippe, Jack; Yazyev, Oleg; Louie, Steven G.
We present ab initio calculations of the quasiparticle electronic band structure of three-dimensional topological insulator material Bi2Se3 using the full spinor GW approach. The mean-field is initially computed at the DFT level in the local density approximation (LDA) using fully-relativistic pseudopotentials. We then improve the mean-field electronic structure by solving Dyson's equation in the static COHSEX approximation, self-consistently updating the eigenvalues, eigenvectors, and dielectric screening. After a few iterations, we then perform a GW calculation to determine the quasiparticle energies. We compare our calculated results to experimental values of the band gaps and effective masses. This work was supported by NSF Grant No. DMR15-1508412 and U.S. DOE under Contract No. DE-AC02-05CH11231. Computational resources have been provided by DOE at LBNL's NERSC facility and the NSF through XSEDE resources at NICS.
Neutrino reactions on {sup 12}C by the quasiparticle random-phase approximation (QRPA)
Cheoun, Myung-Ki; Ha, Eunja; Lee, Su Youn; Kim, K. S.; So, W. Y.; Kajino, Toshitaka
2010-02-15
We applied the quasiparticle random-phase approximation to neutrino reactions on {sup 12}C target. The quasiparticle random-phase approximation (QRPA) has been found to successfully explain the nuclear {beta} and {beta}{beta} decays. To describe neutrino-nucleus reactions, various multipole transitions by weak interactions with finite momentum transfers are added to the Gamow Teller transition in the {beta} decays. Our results are shown to well reproduce most of experimental data for neutrino reactions on {sup 12}C target. In particular, energy dependence of cross sections for the exclusive reaction, {sup 12}C(nu{sub e},e{sup -}){sup 12}N{sub g.s.(1+)}, is discussed in detail by comparing the QRPA calculations to related experimental data.
NASA Astrophysics Data System (ADS)
Hübler, F.; Wolf, M. J.; Beckmann, D.; v. Löhneysen, H.
2012-11-01
We report on nonlocal transport in multiterminal superconductor-ferromagnet structures, which were fabricated by means of e-beam lithography and shadow evaporation techniques. In the presence of a significant Zeeman splitting of the quasiparticle states, we find signatures of spin transport over distances of several μm, exceeding other length scales such as the coherence length, the normal-state spin-diffusion length, and the charge-imbalance length. The relaxation length of the spin signal shows a nearly linear increase with magnetic field, hinting at a freeze-out of relaxation by the Zeeman splitting. We propose that the relaxation length is given by the recombination length of the quasiparticles rather than a renormalized spin-diffusion length.
Coherent quasiparticles with a small fermi surface in lightly doped Sr(3)Ir(2)O(7).
de la Torre, A; Hunter, E C; Subedi, A; McKeown Walker, S; Tamai, A; Kim, T K; Hoesch, M; Perry, R S; Georges, A; Baumberger, F
2014-12-19
We characterize the electron doping evolution of (Sr_{1-x}La_{x})_{3}Ir_{2}O_{7} by means of angle-resolved photoemission. Concomitant with the metal insulator transition around x≈0.05 we find the emergence of coherent quasiparticle states forming a closed small Fermi surface of volume 3x/2, where x is the independently measured La concentration. The quasiparticle weight Z remains large along the entire Fermi surface, consistent with the moderate renormalization of the low-energy dispersion, and no pseudogap is observed. This indicates a conventional, weakly correlated Fermi liquid state with a momentum independent residue Z≈0.5 in lightly doped Sr_{3}Ir_{2}O_{7}.
Dynamic Mechanical Properties of Ceramics and Ceramic Composites at Elevated Temperatures
NASA Astrophysics Data System (ADS)
Yang, Shuo
1995-01-01
Advanced ceramics and ceramic matrix composites (CMCs) have great potential for structural application in combustion engines and other energy generating equipment since the required high operating temperatures in such environments have driven traditional metals and superalloys to their limits due to their melting points. As promising substitutes, ceramics and ceramic matrix composites not only significantly increase service temperature, but also have other salient features, such as low density, good chemical stability, and excellent hardness, which offer additional potential for extending performance limits beyond those offered by metallic materials. Dynamic mechanical properties are significant properties for structural materials which subject to dynamic loading. Because of the challenge of high temperature and vibratory environments in advanced combustion engines and energy generating systems, ceramics and ceramic composites also should have good dynamic properties so as to increase durability, reliability, and reduce noise and vibration levels. But, unfortunately, knowledge regarding dynamic mechanical properties of ceramics and ceramic composites at elevated temperatures is limited. This research has focused on the dynamic mechanical properties of silicon nitride based ceramics and composites reinforced with silicon carbide whiskers. These ceramic materials have been considered to be the most attractive structural materials for engine applications. By conducting experiments up to 1100^circC, this research systematically investigates the damping and elastic behavior, explores the possible mechanisms which dominate the damping properties of these materials, and examines the effects of simulated thermal cycling loads on dynamic mechanical properties and microstructures of these promising high temperature structural materials. This research also studies the experimental methods for dynamic testing of ceramic materials, compares experimental results with some
NASA Astrophysics Data System (ADS)
Osorio-Guillén, J. M.; Espinosa-García, W. F.; Moyses Araujo, C.
2015-09-01
First-principles quasi-particle theory has been employed to assess catalytic power of graphitic carbon nitride, g-C3N4, for solar fuel production. A comparative study between g-h-triazine and g-h-heptazine has been carried out taking also into account van der Waals dispersive forces. The band edge potentials have been calculated using a recently developed approach where quasi-particle effects are taken into account through the GW approximation. First, it was found that the description of ground state properties such as cohesive and surface formation energies requires the proper treatment of dispersive interaction. Furthermore, through the analysis of calculated band-edge potentials, it is shown that g-h-triazine has high reductive power reaching the potential to reduce CO2 to formic acid, coplanar g-h-heptazine displays the highest thermodynamics force toward H2O/O2 oxidation reaction, and corrugated g-h-heptazine exhibits a good capacity for both reactions. This rigorous theoretical study shows a route to further improve the catalytic performance of g-C3N4.
Osorio-Guillén, J M; Espinosa-García, W F; Moyses Araujo, C
2015-09-01
First-principles quasi-particle theory has been employed to assess catalytic power of graphitic carbon nitride, g-C3N4, for solar fuel production. A comparative study between g-h-triazine and g-h-heptazine has been carried out taking also into account van der Waals dispersive forces. The band edge potentials have been calculated using a recently developed approach where quasi-particle effects are taken into account through the GW approximation. First, it was found that the description of ground state properties such as cohesive and surface formation energies requires the proper treatment of dispersive interaction. Furthermore, through the analysis of calculated band-edge potentials, it is shown that g-h-triazine has high reductive power reaching the potential to reduce CO2 to formic acid, coplanar g-h-heptazine displays the highest thermodynamics force toward H2O/O2 oxidation reaction, and corrugated g-h-heptazine exhibits a good capacity for both reactions. This rigorous theoretical study shows a route to further improve the catalytic performance of g-C3N4.
Four-Quasiparticle High-K States in Neutron-Deficient Lead and Polonium Nuclei
NASA Astrophysics Data System (ADS)
Shi, Yue; Xu, Furong
2012-06-01
Configuration-constrained potential energy surface calculations have been performed to investigate four-quasiparticle high-K configurations in neutron-deficient lead and polonium isotopes. A good agreement between the calculations and the experimental data has been found for the excitation energy of the observed Kπ = 19- state in 188Pb. Several lowly excited high-K states are predicted, and the large oblate deformation and low energy indicate high-K isomerism in these nuclei.
Analytical results for quasiparticle excitations in the Fractional Quantum Hall Effect regime
NASA Astrophysics Data System (ADS)
Bentalha, Z.
2016-07-01
In this work, quasiparticle energies for systems with N = 3 , 4 , 5 , 6 and 7 electrons are calculated analytically in both Laughlin and composite fermions (CF) theories by considering the electron-electron interaction potential. The exact results we have obtained for the first and the second excited states agree with previous numerical results. This study shows that at this level the CF-wave function has lower energy in comparison with Laughlin wave function energy.
Determination of the Superfluid Gap in Atomic Fermi Gases by Quasiparticle Spectroscopy
Schirotzek, Andre; Shin, Yong-il; Schunck, Christian H.; Ketterle, Wolfgang
2008-10-03
We present majority and minority radio frequency spectra of strongly interacting imbalanced Fermi gases of {sup 6}Li. We observed a smooth evolution in the nature of pairing correlations from pairing in the superfluid region to polaron binding in the highly polarized normal region. The imbalance induces quasiparticles in the superfluid region even at very low temperature. This leads to a local bimodal spectral response, which allowed us to determine the superfluid gap {delta} and the Hartree energy U.
NASA Astrophysics Data System (ADS)
Mross, David F.; Essin, Andrew; Alicea, Jason; Stern, Ady
2016-01-01
We show that boundaries of 3D weak topological insulators can become gapped by strong interactions while preserving all symmetries, leading to Abelian surface topological order. The anomalous nature of weak topological insulator surfaces manifests itself in a nontrivial action of symmetries on the quasiparticles; most strikingly, translations change the anyon types in a manner impossible in strictly 2D systems with the same symmetry. As a further consequence, screw dislocations form non-Abelian defects that trap Z4 parafermion zero modes.
Mross, David F; Essin, Andrew; Alicea, Jason; Stern, Ady
2016-01-22
We show that boundaries of 3D weak topological insulators can become gapped by strong interactions while preserving all symmetries, leading to Abelian surface topological order. The anomalous nature of weak topological insulator surfaces manifests itself in a nontrivial action of symmetries on the quasiparticles; most strikingly, translations change the anyon types in a manner impossible in strictly 2D systems with the same symmetry. As a further consequence, screw dislocations form non-Abelian defects that trap Z_{4} parafermion zero modes.
Basconi, Joseph E; Shirts, Michael R
2013-07-01
Temperature control algorithms in molecular dynamics (MD) simulations are necessary to study isothermal systems. However, these thermostatting algorithms alter the velocities of the particles and thus modify the dynamics of the system with respect to the microcanonical ensemble, which could potentially lead to thermostat-dependent dynamical artifacts. In this study, we investigate how six well-established thermostat algorithms applied with different coupling strengths and to different degrees of freedom affect the dynamics of various molecular systems. We consider dynamic processes occurring on different times scales by measuring translational and rotational self-diffusion as well as the shear viscosity of water, diffusion of a small molecule solvated in water, and diffusion and the dynamic structure factor of a polymer chain in water. All of these properties are significantly dampened by thermostat algorithms which randomize particle velocities, such as the Andersen thermostat and Langevin dynamics, when strong coupling is used. For the solvated small molecule and polymer, these dampening effects are reduced somewhat if the thermostats are applied to the solvent alone, such that the solute's temperature is maintained only through thermal contact with solvent particles. Algorithms which operate by scaling the velocities, such as the Berendsen thermostat, the stochastic velocity rescaling approach of Bussi and co-workers, and the Nosé-Hoover thermostat, yield transport properties that are statistically indistinguishable from those of the microcanonical ensemble, provided they are applied globally, i.e. coupled to the system's kinetic energy. When coupled to local kinetic energies, a velocity scaling thermostat can have dampening effects comparable to a velocity randomizing method, as we observe when a massive Nose-Hoover coupling scheme is used to simulate water. Correct dynamical properties, at least those studied in this paper, are obtained with the Berendsen
Collisional properties and dynamical accretion of centimeter-sized protoplanetesimals
NASA Astrophysics Data System (ADS)
Whizin, Akbar; Colwell, Joshua E.; Blum, Jürgen; Lewis, Mark C.
2015-11-01
The seeds of planetesimals that formed in the turbulent gaseous environment of the nascent protoplanetary disk have many barriers to overcome in their growth from millimeter to meter-sized and larger objects, such as collisional disruption and orbital decay. Centimeter-sized agglomerates can be weakly bound and quite fragile and at these sizes self-gravity is almost non-existent. Electrostatic surface forces such as van der Waal’s forces play a critical role in holding loosely bound rubble-piles together. We wish to further understand the mechanical, material, collisional properties, and outcomes of collisions between cm-sized rubble-piles at low speeds that may lead to accretion. The collisional outcomes can be determined by a set of definable collision parameters, and experimental constraints on these parameters will improve formation models for planetesimals. We have carried out a series of laboratory microgravity collision experiments of small aggregates to determine under what conditions collisional growth can occur using mm-sized silica beads and SiO2 dust as simulants. In our free-fall chambers we obtain collision velocities ranging from 1 to 200 cm s-1 for 1-2 cm aggregates with pressures ~0.1 mbars. We measure coefficients of restitution, sticking thresholds, and fragmentation thresholds, then compare the results of our experiments with numerical simulations using a collisional N-body code. We find that cm-sized agglomerates made up of mm-sized particles (or of mm-sized aggregates of micron sized SiO2 dust) are very weakly bound and require high porosity and internal cohesion to avoid fragmentation in agreement with both simulations and collision experiments. The velocity threshold for sticking is found to be near 7 cm s-1, far from the fragmentation threshold of ~1 m s-1 for cm-sized bodies. Quiescent regions in the mid-plane of the disk may cultivate abnormally low relative velocities permitting sticking to occur (~1 cm s-1), however, without a well
Understanding mechanical properties of polymer nanocomposites with molecular dynamics simulations
NASA Astrophysics Data System (ADS)
Sen, Suchira
Equilibrium Molecular Dynamics (MD) simulations are used extensively to study various aspects of polymer nanocomposite (PNC) behavior in the melt state---the key focus is on understanding mechanisms of mechanical reinforcement. Mechanical reinforcement of the nanocomposite is believed to be caused by the formation of a network-like structure---a result of polymer chains bridging particles to introduce network elasticity. In contrast, in traditional composites, where the particle size range is hundreds of microns and high loadings of particle are used, the dominant mechanism is the formation of a percolated filler structure. The difference in mechanism with varying particle sizes, at similar particle loading, arises from the polymer-particle interfacial area available, which increases dramatically as the particle size decreases. Our interest in this work is to find (a) the kind of polymer-particle interactions necessary to facilitate the formation of a polymer network in a nanocomposite, and (b) the reinforcing characteristics of such a polymer network. We find that very strong polymer-particle binding is necessary to create a reinforcing network. The strength of the binding has to be enough to immobilize polymer on the particle surface for timescales comparable and larger than the terminal relaxation time of the stress of the neat melt. The second finding, which is a direct outcome of very strong binding, is that the method of preparation plays a critical role in determining the reinforcement of the final product. The starting conformations of the polymer chains determine the quality of the network. The strong binding traps the polymer on the particle surface which gets rearranged to a limited extent, within stress relaxation times. Significant aging effects are seen in system relaxation; the inherent non-equilibrium consequences of such strong binding. The effect of the polymer immobilization slows down other relaxation processes. The diffusivity of all chains is
Azam, S Sikander; Lim, Len Herald V; Hofer, Thomas S; Randolf, Bernhard R; Rode, Bernd M
2010-01-30
Structural and dynamical properties of Ge (II) in aqueous solution have been investigated using the novel ab initio quantum mechanical charge field (QMCF) molecular dynamics (MD) formalism. The first and second hydration shells were treated by ab initio quantum mechanics at restricted Hartree-Fock (RHF) level using the cc-pVDZ-PP basis set for Ge (II) and Dunning double-zeta plus polarization basis sets for O and H. Besides ligand exchange processes and mean ligand residence times to observe dynamics, tilt- and theta-angle distributions along with an advanced structural parameter, namely radial and angular distribution functions (RAD) for different regions were also evaluated. The combined radial and angular distribution depicted through surface plot and contour map is presented to provide a detailed insight into the density distribution of water molecules around the Ge(2+) ion. A strongly distorted hydration structure with two trigonal pyramidal substructures within the first hydration shell is observed, which demonstrates the lone-pair influence and provides a new basis for the interpretation of the catalytic and pharmacological properties of germanium coordination compounds.
Charge dynamics in doped cuprates
NASA Astrophysics Data System (ADS)
Maska, Maciej; Mierzejewski, Marcin; Kochetov, Evgeny; Bonca, Janez
It has recently been suggested that contrary to common belief, the quantum spin fluctuations of the antiferromagnetic background may not be crucial in explaining the dynamical properties of quasiparticles in strongly correlated systems near half-filling (see). In accordance with this suggestion, we demonstrate that the t- J model even without the transverse spin components reproduces many of the ARPES results, provided that the three-site term, usually neglected in calculations, is properly taken into account. The dynamical properties of doped charges are calculated with the help of the Monte Carlo method combined with exact diagonalization. The validity of neglecting the spin-flip processes in the Ising version of the t- J model is checked by a comparison with results of a fully quantum approach based on exact diagonalization in the limited functional space (EDLFS). Our method allows us to show how the spectral properties of doped holes change for a wide range of the doping level. We also demonstrate that the effective model reveals a tendency towards formation of charge density waves. This work was supported by the Polish National Science Centre (NCN) Grant DEC-2013/11/B/ST3/00824.
NASA Astrophysics Data System (ADS)
Robin, Caroline; Litvinova, Elena
2016-07-01
A new theoretical approach to spin-isospin excitations in open-shell nuclei is presented. The developed method is based on the relativistic meson-exchange nuclear Lagrangian of Quantum Hadrodynamics and extends the response theory for superfluid nuclear systems beyond relativistic quasiparticle random phase approximation in the proton-neutron channel (pn-RQRPA). The coupling between quasiparticle degrees of freedom and collective vibrations (phonons) introduces a time-dependent effective interaction, in addition to the exchange of pion and ρ -meson taken into account without retardation. The time-dependent contributions are treated in the resonant time-blocking approximation, in analogy to the previously developed relativistic quasiparticle time-blocking approximation (RQTBA) in the neutral (non-isospin-flip) channel. The new method is called proton-neutron RQTBA (pn-RQTBA) and is applied to the Gamow-Teller resonance in a chain of neutron-rich nickel isotopes 68-78Ni . A strong fragmentation of the resonance along with quenching of the strength, as compared to pn-RQRPA, is obtained. Based on the calculated strength distribution, beta-decay half-lives of the considered isotopes are computed and compared to pn-RQRPA half-lives and to experimental data. It is shown that a considerable improvement of the half-life description is obtained in pn-RQTBA because of the spreading effects, which bring the lifetimes to a very good quantitative agreement with data.
GW correlation effects on plutonium quasiparticle energies: changes in crystal-field splitting
Albers, Robert C; Chantis, Athanasios N; Svane, Axel; Christensen, Niels E
2009-01-01
We present results for the electronic structure of plutonium by using a recently developed quasiparticle self-consistent GW method (QSGW). We consider a paramagnetic solution without spin-orbit interaction as a function of volume for the face-centered cubic (fcc) unit cell. We span unit-cell volumes ranging from 10% greater than the equilibrium volume of the 8 phase to 90 % of the equivalent for the a phase of Pu. The self-consistent GW quasiparticle energies are compared to those obtained within the Local Density Approximation (LDA). The goal of the calculations is to understand systematic trends in the effects of electronic correlations on the quasiparticle energy bands of Pu as a function of the localization of the J orbitals. We show that correlation effects narrow the f bands in two significantly different ways. Besides the expected narrowing of individual f bands (flatter dispersion), we find that an even more significant effect on the f bands is a decrease in the crystal-field splitting of the different bands
Decay and Fission Hindrance of Two- and Four-Quasiparticle K Isomers in ^{254}Rf.
David, H M; Chen, J; Seweryniak, D; Kondev, F G; Gates, J M; Gregorich, K E; Ahmad, I; Albers, M; Alcorta, M; Back, B B; Baartman, B; Bertone, P F; Bernstein, L A; Campbell, C M; Carpenter, M P; Chiara, C J; Clark, R M; Cromaz, M; Doherty, D T; Dracoulis, G D; Esker, N E; Fallon, P; Gothe, O R; Greene, J P; Greenlees, P T; Hartley, D J; Hauschild, K; Hoffman, C R; Hota, S S; Janssens, R V F; Khoo, T L; Konki, J; Kwarsick, J T; Lauritsen, T; Macchiavelli, A O; Mudder, P R; Nair, C; Qiu, Y; Rissanen, J; Rogers, A M; Ruotsalainen, P; Savard, G; Stolze, S; Wiens, A; Zhu, S
2015-09-25
Two isomers decaying by electromagnetic transitions with half-lives of 4.7(1.1) and 247(73) μs have been discovered in the heavy ^{254}Rf nucleus. The observation of the shorter-lived isomer was made possible by a novel application of a digital data acquisition system. The isomers were interpreted as the K^{π}=8^{-}, ν^{2}(7/2^{+}[624],9/2^{-}[734]) two-quasineutron and the K^{π}=16^{+}, 8^{-}ν^{2}(7/2^{+}[624],9/2^{-}[734])⊗8^{-}π^{2}(7/2^{-}[514],9/2^{+}[624]) four-quasiparticle configurations, respectively. Surprisingly, the lifetime of the two-quasiparticle isomer is more than 4 orders of magnitude shorter than what has been observed for analogous isomers in the lighter N=150 isotones. The four-quasiparticle isomer is longer lived than the ^{254}Rf ground state that decays exclusively by spontaneous fission with a half-life of 23.2(1.1) μs. The absence of sizable fission branches from either of the isomers implies unprecedented fission hindrance relative to the ground state.
Quasi-particles ultrafastly releasing kink bosons to form Fermi arcs in a cuprate superconductor
Ishida, Y.; Saitoh, T.; Mochiku, T.; Nakane, T.; Hirata, K.; Shin, S.
2016-01-01
In a conventional framework, superconductivity is lost at a critical temperature (Tc) because, at higher temperatures, gluing bosons can no longer bind two electrons into a Cooper pair. In high-Tc cuprates, it is still unknown how superconductivity vanishes at Tc. We provide evidence that the so-called ≲70-meV kink bosons that dress the quasi-particle excitations are playing a key role in the loss of superconductivity in a cuprate. We irradiated a 170-fs laser pulse on Bi2Sr2CaCu2O8+δ and monitored the responses of the superconducting gap and dressed quasi-particles by time- and angle-resolved photoemission spectroscopy. We observe an ultrafast loss of superconducting gap near the d-wave node, or light-induced Fermi arcs, which is accompanied by spectral broadenings and weight redistributions occurring within the kink binding energy. We discuss that the underlying mechanism of the spectral broadening that induce the Fermi arc is the undressing of quasi-particles from the kink bosons. The loss mechanism is beyond the conventional framework, and can accept the unconventional phenomena such as the signatures of Cooper pairs remaining at temperatures above Tc. PMID:26728626
NASA Astrophysics Data System (ADS)
Egorova, Irina A.; Litvinova, Elena
2016-09-01
New results for electric dipole strength in the chain of even-even calcium isotopes with the mass numbers A =40 -54 are presented. Starting from the covariant Lagrangian of quantum hadrodynamics, spectra of collective vibrations (phonons) and phonon-nucleon coupling vertices for J ≤6 and natural parity were computed in a self-consistent relativistic quasiparticle random-phase approximation (RQRPA). These vibrations coupled to Bogoliubov two-quasiparticle configurations (2 q ⊗phonon ) formed the model space for the calculations of the dipole response function in the relativistic quasiparticle time blocking approximation. The calculations in the latter approach were performed for the giant dipole resonance (GDR) and compared to those obtained with the RQRPA and to available data. The evolution of the dipole strength with the neutron number is investigated for both high-frequency GDRs and low-lying strengths. The development of a pygmy resonant structure on the low-energy shoulder of the GDR is traced and analyzed in terms of transition densities. A dependence of the pygmy dipole strength on the isospin asymmetry parameter is extracted.
Quasi-particles ultrafastly releasing kink bosons to form Fermi arcs in a cuprate superconductor.
Ishida, Y; Saitoh, T; Mochiku, T; Nakane, T; Hirata, K; Shin, S
2016-01-01
In a conventional framework, superconductivity is lost at a critical temperature (Tc) because, at higher temperatures, gluing bosons can no longer bind two electrons into a Cooper pair. In high-Tc cuprates, it is still unknown how superconductivity vanishes at Tc. We provide evidence that the so-called ≲ 70-meV kink bosons that dress the quasi-particle excitations are playing a key role in the loss of superconductivity in a cuprate. We irradiated a 170-fs laser pulse on Bi2Sr2CaCu2O(8+δ) and monitored the responses of the superconducting gap and dressed quasi-particles by time- and angle-resolved photoemission spectroscopy. We observe an ultrafast loss of superconducting gap near the d-wave node, or light-induced Fermi arcs, which is accompanied by spectral broadenings and weight redistributions occurring within the kink binding energy. We discuss that the underlying mechanism of the spectral broadening that induce the Fermi arc is the undressing of quasi-particles from the kink bosons. The loss mechanism is beyond the conventional framework, and can accept the unconventional phenomena such as the signatures of Cooper pairs remaining at temperatures above Tc.
Dynamically stabilized magnetic skyrmions
Zhou, Y.; Iacocca, E.; Awad, A. A.; Dumas, R. K.; Zhang, F. C.; Braun, H. B.; Åkerman, J.
2015-01-01
Magnetic skyrmions are topologically non-trivial spin textures that manifest themselves as quasiparticles in ferromagnetic thin films or noncentrosymmetric bulk materials. So far attention has focused on skyrmions stabilized either by the Dzyaloshinskii–Moriya interaction (DMI) or by dipolar interaction, where in the latter case the excitations are known as bubble skyrmions. Here we demonstrate the existence of a dynamically stabilized skyrmion, which exists even when dipolar interactions and DMI are absent. We establish how such dynamic skyrmions can be nucleated, sustained and manipulated in an effectively lossless medium under a nanocontact. As quasiparticles, they can be transported between two nanocontacts in a nanowire, even in complete absence of DMI. Conversely, in the presence of DMI, we observe that the dynamical skyrmion experiences strong breathing. All of this points towards a wide range of skyrmion manipulation, which can be studied in a much wider class of materials than considered so far. PMID:26351104
Zhang Yujuan; Wang Cong; Zhang Ping
2012-11-15
First-principles molecular-dynamics simulations based on density-functional theory have been used to study the electronic and optical properties of fluid nitrous oxide under extreme conditions. Systematic descriptions of pair-correlation function, atomic structure, and the charge density distribution are used to investigate the dissociation of fluid nitrous oxide. The electrical and optical properties are derived from the Kubo-Greenwood formula. It is found that the nonmetal-metal transition for fluid nitrous oxide can be directly associated to the dissociation and has significant influence on the optical properties of the fluid.
Battiste, Richard L
2013-12-31
Methods and apparatus are described for characterizing the temporal-spatial properties of a dynamic fluid front within a mold space while the mold space is being filled with fluid. A method includes providing a mold defining a mold space and having one or more openings into the mold space; heating a plurality of temperature sensors that extend into the mold space; injecting a fluid into th emold space through the openings, the fluid experiencing a dynamic fluid front while filling the mold space with a fluid; and characterizing temporal-spatial properties of the dynamic fluid front by monitoring a termperature of each of the plurality of heated temperature sensors while the mold space is being filled with the fluid. An apparatus includes a mold defining a mold space; one or more openings for introducing a fluid into th emold space and filling the mold space with the fluid, the fluid experiencing a dynamic fluid front while filling the mold space; a plurality of heated temperature sensors extending into the mold space; and a computer coupled to the plurality of heated temperature sensors for characterizing the temporal-spatial properties of the dynamic fluid front.
Battiste, Richard L.
2007-12-25
Methods and apparatus are described for characterizing the temporal-spatial properties of a dynamic fluid front within a mold space while the mold space is being filled with fluid. A method includes providing a mold defining a mold space and having one or more openings into the mold space; heating a plurality of temperature sensors that extend into the mold space; injecting a fluid into the mold space through the openings, the fluid experiencing a dynamic fluid front while filling the mold space with the fluid; and characterizing temporal-spatial properties of the dynamic fluid front by monitoring a temperature of each of the plurality of heated temperature sensors while the mold space is being filled with the fluid. An apparatus includes a mold defining a mold space; one or more openings for introducing a fluid into the mold space and filling the mold space with the fluid, the fluid experiencing a dynamic fluid front while filling the mold space; a plurality of heated temperature sensors extending into the mold space; and a computer coupled to the plurality of heated temperature sensors for characterizing the temporal-spatial properties of the dynamic fluid front.
Technology Transfer Automated Retrieval System (TEKTRAN)
Quantification of soil-water patterns in space and time is essential for understanding soil hydrological processes and to aid land management decisions. In undulating terrain, dynamics of profile soil water can vary by landscape position in relation to terrain attributes, soil properties, and plant ...
Kowsika, M.V.S.L.N.; Mantena, P.R.
1996-03-01
The manufacturing process variables significantly influence the mechanical properties of pultruded composites. In this study, a statistical central composite design (CCD) test pattern has been used to manufacture unidirectional graphite-epoxy pultruded composite beams under carefully controlled process conditions. The influences of significant pultrusion process variables and their effects/interactions on the dynamic mechanical properties were investigated. The pultruded specimens were subjected to free vibration decay tests to determine nondestructively the dynamic flexural modulus and loss factor (a measure of internal damping). Mathematical models were derived based on the observed values of the dynamic properties using regression analysis procedures. These models were used to determine the optimal pultrusion process conditions for improving the dynamic mechanical properties of the finished product. A theoretical model postulating varying distribution of fiber content through the thickness of the pultruded composite is also presented. Static flexural tests and microscopic evaluation were employed to validate the assumption that a thin distinct layer of matrix material is formed on the outer surface of these pultruded products.
ERIC Educational Resources Information Center
Grable-Wallace, Lisa; And Others
1989-01-01
Evaluates seven courseware packages covering the topics of fluid dynamics, kinetic theory, and thermal properties. Discusses the price range, sub-topics, program type, interaction, time, calculus required, graphics, and comments of each courseware. Selects some packages based on the criteria. (YP)
Lesanovsky, Igor; van Horssen, Merlijn; Guţă, Mădălin; Garrahan, Juan P
2013-04-12
We describe how to characterize dynamical phase transitions in open quantum systems from a purely dynamical perspective, namely, through the statistical behavior of quantum jump trajectories. This approach goes beyond considering only properties of the steady state. While in small quantum systems dynamical transitions can only occur trivially at limiting values of the controlling parameters, in many-body systems they arise as collective phenomena and within this perspective they are reminiscent of thermodynamic phase transitions. We illustrate this in open models of increasing complexity: a three-level system, the micromaser, and a dissipative version of the quantum Ising model. In these examples dynamical transitions are accompanied by clear changes in static behavior. This is however not always the case, and, in general, dynamical phases need to be uncovered by observables which are strictly dynamical, e.g., dynamical counting fields. We demonstrate this via the example of a class of models of dissipative quantum glasses, whose dynamics can vary widely despite having identical (and trivial) stationary states. PMID:25167231
Size and Geometry Effects on the Mechanical Properties of Carrara Marble Under Dynamic Loadings
NASA Astrophysics Data System (ADS)
Zou, Chunjiang; Wong, Louis Ngai Yuen
2016-05-01
The effects of specimen size and geometry on the dynamic mechanical properties of Carrara marble including compressive strength, failure strain and elastic modulus are investigated in this research. Four different groups of specimens of different sizes and cross-sectional geometries are loaded under a wide range of strain rates by the split Hopkinson pressure bar setup. The experimental results indicate that all these mechanical properties are significantly influenced by the specimen size and geometry to different extent, hence highlighting the importance of taking into account of the specimen size and geometry in dynamic tests on rock materials. In addition, the transmission coefficient and the determination of strain rate under dynamic tests are discussed in detail.
NASA Technical Reports Server (NTRS)
Grauer, Jared A.; Morelli, Eugene A.
2013-01-01
The NASA Generic Transport Model (GTM) nonlinear simulation was used to investigate the effects of errors in sensor measurements, mass properties, and aircraft geometry on the accuracy of identified parameters in mathematical models describing the flight dynamics and determined from flight data. Measurements from a typical flight condition and system identification maneuver were systematically and progressively deteriorated by introducing noise, resolution errors, and bias errors. The data were then used to estimate nondimensional stability and control derivatives within a Monte Carlo simulation. Based on these results, recommendations are provided for maximum allowable errors in sensor measurements, mass properties, and aircraft geometry to achieve desired levels of dynamic modeling accuracy. Results using additional flight conditions and parameter estimation methods, as well as a nonlinear flight simulation of the General Dynamics F-16 aircraft, were compared with these recommendations
De Mitri, N.; Monti, S.; Barone, V.
2015-01-01
The properties of a low molecular weight organic dye, namely 4-naphtoyloxy-1-methoxy-2,2,6,6-tetramethylpiperidine, covalently bound to an apolar polyolefin are investigated by means of a multi-level approach, combining classical molecular dynamics simulations, based on an purposely parameterized force fields, and quantum mechanical calculations, based on density functional theory (DFT) and its time-dependent extension (TD-DFT). The structure and dynamics of the dye in its embedding medium is analyzed and discussed in the light of the entangling effect of the surrounding polymer, also by comparing it to the results obtained for a different environment, i.e. toluene solution. The influence on photophysical properties of long lived cages, found in the polymeric embedding is eventually investigated in terms of slow and fast dye’s internal dynamics, by comparing computed IR and UV spectra with their experimental counterparts. PMID:24988373
Wang, Ge; Sun, L. Z.
2006-01-01
Major heart diseases such as ischemia and hypertrophic myocardiopathy are accompanied with significant changes in the passive mechanical properties and active contractility of myocardium. Identification of these changes helps diagnose heart diseases, monitor therapy, and design surgery. A dynamic cardiac elastography (DCE) framework is developed to assess the anisotropic viscoelastic passive properties and active contractility of myocardial tissues, based on the chamber pressure and dynamic displacement measured with cardiac imaging techniques. A dynamic adjoint method is derived to enhance the numerical efficiency and stability of DCE. Model-based simulations are conducted using a numerical left ventricle (LV) phantom with an ischemic region. The passive material parameters of normal and ischemic tissues are identified during LV rapid/reduced filling and artery contraction, and those of active contractility are quantified during isovolumetric contraction and rapid/reduced ejection. It is found that quasistatic simplification in the previous cardiac elastography studies may yield inaccurate material parameters. PMID:23165032
Multi-quasiparticle isomers near stability and reduced pairing
Dracoulis, G.D.
1996-12-31
The proximity of high-{Omega} orbitals near both proton and neutron Fermi surfaces in nuclei near Z = 74 and N = 104 results in high-K states competing with collective rotation of low-seniority configurations to generate the yrast line. In favorable situations it is possible to observe both the intrinsic states and associated rotational bands. The band properties allow characterization of the configurations and evaluation of orbital and seniority-dependent effects, including pairing reduction and consequent loss of nuclear superfluidity.
NASA Astrophysics Data System (ADS)
Alfi, V.; Cristelli, M.; Pietronero, L.; Zaccaria, A.
2009-02-01
We present a detailed study of the statistical properties of the Agent Based Model introduced in paper I [Eur. Phys. J. B, DOI: 10.1140/epjb/e2009-00028-4] and of its generalization to the multiplicative dynamics. The aim of the model is to consider the minimal elements for the understanding of the origin of the stylized facts and their self-organization. The key elements are fundamentalist agents, chartist agents, herding dynamics and price behavior. The first two elements correspond to the competition between stability and instability tendencies in the market. The herding behavior governs the possibility of the agents to change strategy and it is a crucial element of this class of models. We consider a linear approximation for the price dynamics which permits a simple interpretation of the model dynamics and, for many properties, it is possible to derive analytical results. The generalized non linear dynamics results to be extremely more sensible to the parameter space and much more difficult to analyze and control. The main results for the nature and self-organization of the stylized facts are, however, very similar in the two cases. The main peculiarity of the non linear dynamics is an enhancement of the fluctuations and a more marked evidence of the stylized facts. We will also discuss some modifications of the model to introduce more realistic elements with respect to the real markets.
Porto, Bruna Castro; Augusto, Pedro E D; Terekhov, Anton; Hamaker, Bruce R; Cristianini, Marcelo
2015-09-20
Dynamic high pressure (DHP) appears to be an alternative approach to physical modification of polysaccharides aimed improving their technological properties. Therefore, its effect on the functional properties of polysaccharides (i.e., oil absorption capacity, emulsifier, and rheology) needs to be investigated. Cashew tree gum (CG) is a biological macromolecule that has been proposed to be used as an emulsifier in beverage emulsions. To the best of our knowledge, none of the articles in the literature investigates the effect of DHP on the CG properties. This work presents a study on the evaluation of the effects of DHP on functional characteristics of CG, including rheological properties, molecular weight, glycosyl-linkage analysis, solubility, swelling and oil absorption capacity (OAC). The results suggest that DHP is able to modify the technological properties of cashew tree gum (increasing solubility and decreasing apparent viscosity).
NASA Astrophysics Data System (ADS)
Liu, Jun; Cao, Dapeng; Zhang, Liqun
2009-07-01
The effects of the cross-linking density on the static and dynamic properties of polymer networks are examined by using a molecular dynamics simulation based on a simple elastomer model. Simulation results indicate that the introduced cross-linking junctions show almost no effect on the static structure factor. The glass transition temperature Tg increases slightly with the cross-linking density. By analyzing the mean square displacement of the monomers, the chain diffusion, and the incoherent intermediate dynamic structure factor ϕqs(t) at the chain and segmental length scales, it is found that the mobilities of the monomers and chains are retarded and the relaxation behavior is hindered by the cross linking of polymers. Furthermore, the spatial localization of the monomers is also observed at a long time period for a highly cross-linked system. For the cross-linked system, the time-temperature superposition principle is valid at the segmental length scale but breaks down at the chain length scale. The effect of the cross-linking density on the terminal relaxation is investigated by the end-to-end vector correlation, which is well fitted to the Kohlrauch-William-Watts (KWW) or modified KWW functions. The characteristic relaxation time shows an approximately linear relationship with the cross-linking density. It is demonstrated that the relaxation behavior tends to broaden, attributed to the stronger intermolecular coupling or cooperativity induced by the cross linking, suggesting that the system with a higher cross-linking degree becomes more fragile. For the dynamic properties, the bond orientation and the end-to-end distance along the deformed direction, which is an indicator of the entropic change, and the nonbonded energy are examined during the deformation and relaxation processes, respectively. The results explore the molecular mechanism accounting for the residual stress in the stress relaxation of cross-linked elastomer networks.
Liu, Jun; Cao, Dapeng; Zhang, Liqun
2009-07-21
The effects of the cross-linking density on the static and dynamic properties of polymer networks are examined by using a molecular dynamics simulation based on a simple elastomer model. Simulation results indicate that the introduced cross-linking junctions show almost no effect on the static structure factor. The glass transition temperature T(g) increases slightly with the cross-linking density. By analyzing the mean square displacement of the monomers, the chain diffusion, and the incoherent intermediate dynamic structure factor phi(q)(s)(t) at the chain and segmental length scales, it is found that the mobilities of the monomers and chains are retarded and the relaxation behavior is hindered by the cross linking of polymers. Furthermore, the spatial localization of the monomers is also observed at a long time period for a highly cross-linked system. For the cross-linked system, the time-temperature superposition principle is valid at the segmental length scale but breaks down at the chain length scale. The effect of the cross-linking density on the terminal relaxation is investigated by the end-to-end vector correlation, which is well fitted to the Kohlrauch-William-Watts (KWW) or modified KWW functions. The characteristic relaxation time shows an approximately linear relationship with the cross-linking density. It is demonstrated that the relaxation behavior tends to broaden, attributed to the stronger intermolecular coupling or cooperativity induced by the cross linking, suggesting that the system with a higher cross-linking degree becomes more fragile. For the dynamic properties, the bond orientation and the end-to-end distance along the deformed direction, which is an indicator of the entropic change, and the nonbonded energy are examined during the deformation and relaxation processes, respectively. The results explore the molecular mechanism accounting for the residual stress in the stress relaxation of cross-linked elastomer networks. PMID:19624229
Mei, Liang; Somesfalean, Gabriel; Svanberg, Sune
2014-01-01
In the present work, fiber-based frequency-modulated light scattering interferometry (FMLSI) is developed and employed for studies of optical properties and dynamics in liquid phantoms made from Intralipid®. The fiber-based FMLSI system retrieves the optical properties by examining the intensity fluctuations through the turbid medium in a heterodyne detection scheme using a continuous-wave frequency-modulated coherent light source. A time resolution of 21 ps is obtained, and the experimental results for the diluted Intralipid phantoms show good agreement with the predicted results based on published data. The present system shows great potential for assessment of optical properties as well as dynamic studies in liquid phantoms, dairy products, and human tissues. PMID:25136504
Lavoratti, Alessandra; Scienza, Lisete Cristine; Zattera, Ademir José
2016-01-20
Composites of unsaturated polyester resin (UPR) and cellulose nanofibers (CNFs) obtained from dry cellulose waste of softwood (Pinus sp.) and hardwood (Eucalyptus sp.) were developed. The fiber properties and the influence of the CNFs in the dynamic-mechanical and thermomechanical properties of the composites were evaluated. CNFs with a diameter of 70-90 nm were obtained. Eucalyptus sp. has higher α-cellulose content than Pinus sp. fibers. The crystallinity of the cellulose pulps decreased after grinding. However, high values were still obtained. The chemical composition of the fibers was not significantly altered by the grinding process. Eucalyptus sp. CNF composites had water absorption close to the neat resin at 1 wt% filler. The dynamic-mechanical properties of Eucalyptus sp. CNFs were slightly increased and the thermal stability was improved.
Lavoratti, Alessandra; Scienza, Lisete Cristine; Zattera, Ademir José
2016-01-20
Composites of unsaturated polyester resin (UPR) and cellulose nanofibers (CNFs) obtained from dry cellulose waste of softwood (Pinus sp.) and hardwood (Eucalyptus sp.) were developed. The fiber properties and the influence of the CNFs in the dynamic-mechanical and thermomechanical properties of the composites were evaluated. CNFs with a diameter of 70-90 nm were obtained. Eucalyptus sp. has higher α-cellulose content than Pinus sp. fibers. The crystallinity of the cellulose pulps decreased after grinding. However, high values were still obtained. The chemical composition of the fibers was not significantly altered by the grinding process. Eucalyptus sp. CNF composites had water absorption close to the neat resin at 1 wt% filler. The dynamic-mechanical properties of Eucalyptus sp. CNFs were slightly increased and the thermal stability was improved. PMID:26572434
NASA Astrophysics Data System (ADS)
Russo, Pietro; Acierno, Domenico; Simeoli, Giorgio; Lopresto, Valentina
2014-05-01
Potentialities of polyolefin wastes in place of virgin polypropylene to produce composite laminates have been investigated. Plaques reinforced with a woven glass fabric were prepared by film-stacking technique and systematically analyzed in terms of thermal, mechanical and dynamic-mechanical properties. In case of PP matrices, the use of a typical compatibilizer to improve the adhesion at the interface has been considered. Thermal properties emphasized the chemical nature of plastic wastes. About mechanical properties, static tests showed an increase of flexural parameters for compatibilized systems due to the coupling effect between grafted maleic anhydride and silane groups on the surface of the glass fabric. These effects, maximized for composites based on car bumper wastes, is perfectly reflected in terms of storage modulus and damping ability of products as determined by single-cantilever bending dynamic tests.
NASA Astrophysics Data System (ADS)
Hansen, J. S.; Todd, B. D.; Daivis, Peter J.
2008-06-01
In this paper we investigate the spatiotemporal dynamics of a diatomic fluid undergoing zero mean oscillatory flow in a slit pore. The study is based on nonequilibrium molecular dynamics simulations together with two limiting solutions to the Navier-Stokes equations which include the effect of molecular rotation. By examining the viscoelastic properties of the system we can estimate the extent of the Newtonian regime, and a direct comparison between the molecular dynamics data and the solutions to the Navier-Stokes equations is then possible. It is found that the agreement is excellent, and that the vortex viscosity can be estimated by fitting the data obtained in the molecular dynamics simulations to the solutions to the Navier-Stokes equations. The quantitative effect of the coupling between the linear momentum and the spin angular momentum on flow is also investigated. We find that the maximum flow can be reduced up to 3 4 % due to the coupling.
NASA Astrophysics Data System (ADS)
Deguchi, Daiki; Sato, Kazunori; Kino, Hiori; Kotani, Takao
2016-05-01
We have recently implemented a new version of the quasiparticle self-consistent GW (QSGW) method in the ecalj package released at http://github.com/tkotani/ecalj. Since the new version of the ecalj package is numerically stable and more accurate than the previous versions, we can perform calculations easily without being bothered with tuning input parameters. Here we examine its ability to describe energy band properties, e.g., band-gap energy, eigenvalues at special points, and effective mass, for a variety of semiconductors and insulators. We treat C, Si, Ge, Sn, SiC (in 2H, 3C, and 4H structures), (Al, Ga, In) × (N, P, As, Sb), (Zn, Cd, Mg) × (O, S, Se, Te), SiO2, HfO2, ZrO2, SrTiO3, PbS, PbTe, MnO, NiO, and HgO. We propose that a hybrid QSGW method, where we mix 80% of QSGW and 20% of LDA, gives universally good agreement with experiments for these materials.
NASA Astrophysics Data System (ADS)
Glattli, D. C.; Roulleau, P.
2016-08-01
We study the Hanbury Brown and Twiss correlation of electronic quasi-particles injected in a quantum conductor using current noise correlations and we experimentally address the effect of finite temperature. By controlling the relative time of injection of two streams of electrons it is possible to probe the fermionic antibunching, performing the electron analog of the optical Hong Ou Mandel (HOM) experiment. The electrons are injected using voltage pulses with either sine-wave or Lorentzian shape. In the latter case, we propose a set of orthogonal wavefunctions, describing periodic trains of multiply charged electron pulses, which give a simple interpretation to the HOM shot noise. The effect of temperature is then discussed and experimentally investigated. We observe a perfect electron anti-bunching for a large range of temperature, showing that, as recently predicted, thermal mixing of the states does not affect anti-bunching properties, a feature qualitatively different from dephasing. For single charge Lorentzian pulses, we provide experimental evidence of the prediction that the HOM shot noise variation versus the emission time delay is remarkably independent of the temperature.
Naudé, Jérémie; Cessac, Bruno; Berry, Hugues; Delord, Bruno
2013-09-18
Homeostatic intrinsic plasticity (HIP) is a ubiquitous cellular mechanism regulating neuronal activity, cardinal for the proper functioning of nervous systems. In invertebrates, HIP is critical for orchestrating stereotyped activity patterns. The functional impact of HIP remains more obscure in vertebrate networks, where higher order cognitive processes rely on complex neural dynamics. The hypothesis has emerged that HIP might control the complexity of activity dynamics in recurrent networks, with important computational consequences. However, conflicting results about the causal relationships between cellular HIP, network dynamics, and computational performance have arisen from machine-learning studies. Here, we assess how cellular HIP effects translate into collective dynamics and computational properties in biological recurrent networks. We develop a realistic multiscale model including a generic HIP rule regulating the neuronal threshold with actual molecular signaling pathways kinetics, Dale's principle, sparse connectivity, synaptic balance, and Hebbian synaptic plasticity (SP). Dynamic mean-field analysis and simulations unravel that HIP sets a working point at which inputs are transduced by large derivative ranges of the transfer function. This cellular mechanism ensures increased network dynamics complexity, robust balance with SP at the edge of chaos, and improved input separability. Although critically dependent upon balanced excitatory and inhibitory drives, these effects display striking robustness to changes in network architecture, learning rates, and input features. Thus, the mechanism we unveil might represent a ubiquitous cellular basis for complex dynamics in neural networks. Understanding this robustness is an important challenge to unraveling principles underlying self-organization around criticality in biological recurrent neural networks.
Naudé, Jérémie; Cessac, Bruno; Berry, Hugues; Delord, Bruno
2013-09-18
Homeostatic intrinsic plasticity (HIP) is a ubiquitous cellular mechanism regulating neuronal activity, cardinal for the proper functioning of nervous systems. In invertebrates, HIP is critical for orchestrating stereotyped activity patterns. The functional impact of HIP remains more obscure in vertebrate networks, where higher order cognitive processes rely on complex neural dynamics. The hypothesis has emerged that HIP might control the complexity of activity dynamics in recurrent networks, with important computational consequences. However, conflicting results about the causal relationships between cellular HIP, network dynamics, and computational performance have arisen from machine-learning studies. Here, we assess how cellular HIP effects translate into collective dynamics and computational properties in biological recurrent networks. We develop a realistic multiscale model including a generic HIP rule regulating the neuronal threshold with actual molecular signaling pathways kinetics, Dale's principle, sparse connectivity, synaptic balance, and Hebbian synaptic plasticity (SP). Dynamic mean-field analysis and simulations unravel that HIP sets a working point at which inputs are transduced by large derivative ranges of the transfer function. This cellular mechanism ensures increased network dynamics complexity, robust balance with SP at the edge of chaos, and improved input separability. Although critically dependent upon balanced excitatory and inhibitory drives, these effects display striking robustness to changes in network architecture, learning rates, and input features. Thus, the mechanism we unveil might represent a ubiquitous cellular basis for complex dynamics in neural networks. Understanding this robustness is an important challenge to unraveling principles underlying self-organization around criticality in biological recurrent neural networks. PMID:24048833
Effects of dynamical evolution on the internal kinematical properties of star clusters
NASA Astrophysics Data System (ADS)
Tiongco, Maria; Vesperini, Enrico; Varri, Anna Lisa
2016-05-01
The observational characterization of the internal kinematics of Galactic globular clusters will soon reach an unprecedented level of richness, thanks to the synergy between the astrometric data provided by Gaia and HST, and a number of ESO/VLT spectroscopic programs. Such a wealth of information on the three-dimensional velocity space of star clusters, offers the unique opportunity to address a number of open questions on the phase space evolution of collisional stellar systems.Driven by these motivations, I will present some highlighted results of a large survey of N-body simulations aimed at exploring the long-term dynamical evolution of the kinematical properties of tidally limited star clusters. First, I will discuss of the evolution of the anisotropy in velocity space, with particular attention to the dependence on the cluster initial structural properties and dynamical history. I will then focus on the implications of cluster dynamical evolution and loss of stars on its internal rotation. Such an enriched picture of the kinematical properties of star clusters offers a solid bedrock for addressing a range of exciting new questions related to the dynamics of multiple stellar populations in globular clusters. In this context, I will illustrate some results on the internal rotational velocity profiles and the evolution of the differences in the rotation of different stellar populations.
NASA Astrophysics Data System (ADS)
Satoh, Katsuhiko
2013-08-01
The thermodynamic scaling of molecular dynamic properties of rotation and thermodynamic parameters in a nematic phase was investigated by a molecular dynamic simulation using the Gay-Berne potential. A master curve for the relaxation time of flip-flop motion was obtained using thermodynamic scaling, and the dynamic property could be solely expressed as a function of TV^{γ _τ }, where T and V are the temperature and volume, respectively. The scaling parameter γτ was in excellent agreement with the thermodynamic parameter Γ, which is the logarithm of the slope of a line plotted for the temperature and volume at constant P2. This line was fairly linear, and as good as the line for p-azoxyanisole or using the highly ordered small cluster model. The equivalence relation between Γ and γτ was compared with results obtained from the highly ordered small cluster model. The possibility of adapting the molecular model for the thermodynamic scaling of other dynamic rotational properties was also explored. The rotational diffusion constant and rotational viscosity coefficients, which were calculated using established theoretical and experimental expressions, were rescaled onto master curves with the same scaling parameters. The simulation illustrates the universal nature of the equivalence relation for liquid crystals.
Detecting abrupt dynamic change based on changes in the fractal properties of spatial images
NASA Astrophysics Data System (ADS)
Liu, Qunqun; He, Wenping; Gu, Bin; Jiang, Yundi
2016-08-01
Many abrupt climate change events often cannot be detected timely by conventional abrupt detection methods until a few years after these events have occurred. The reason for this lag in detection is that abundant and long-term observational data are required for accurate abrupt change detection by these methods, especially for the detection of a regime shift. So, these methods cannot help us understand and forecast the evolution of the climate system in a timely manner. Obviously, spatial images, generated by a coupled spatiotemporal dynamical model, contain more information about a dynamic system than a single time series, and we find that spatial images show the fractal properties. The fractal properties of spatial images can be quantitatively characterized by the Hurst exponent, which can be estimated by two-dimensional detrended fluctuation analysis (TD-DFA). Based on this, TD-DFA is used to detect an abrupt dynamic change of a coupled spatiotemporal model. The results show that the TD-DFA method can effectively detect abrupt parameter changes in the coupled model by monitoring the changing in the fractal properties of spatial images. The present method provides a new way for abrupt dynamic change detection, which can achieve timely and efficient abrupt change detection results.
Characterization of dynamic change of Fan-delta reservoir properties in water-drive development
Wu Shenghe; Xiong Qihua; Liu Yuhong
1997-08-01
Fan-delta reservoir in Huzhuangji oil field of east China, is a typical highly heterogeneous reservoir. The oil field has been developed by water-drive for 10 years, but the oil recovery is less than 12%, and water cut is over 90%, resulting from high heterogeneity and serious dynamic change of reservoir properties. This paper aims at the study of dynamic change of reservoir properties in water-drive development. Through quantitative imaging analysis and mercury injection analysis of cores from inspection wells, the dynamic change of reservoir pore structure in water-drive development was studied. The results show that the {open_quotes}large pore channels{close_quotes} develop in distributary channel sandstone and become larger in water-drive development, resulting in more serious pore heterogeneity. Through reservoir sensitivity experiments, the rock-fluid reaction in water-drive development is studied. The results show the permeability of some distal bar sandstone and deserted channel sandstone becomes lower due to swelling of I/S clay minerals in pore throats. OD the other hand, the permeability of distributary channel and mouth bar sandstone become larger because the authigenic Koalinites in pore throats are flushed away with the increase of flow rate of injection water. Well-logging analysis of flooded reservoirs are used to study the dynamic change of reservoir properties in various flow units. The distribution of remaining oil is closely related to the types and distribution of flow units.
A general numerical analysis program for the superconducting quasiparticle mixer
NASA Technical Reports Server (NTRS)
Hicks, R. G.; Feldman, M. J.; Kerr, A. R.
1986-01-01
A user-oriented computer program SISCAP (SIS Computer Analysis Program) for analyzing SIS mixers is described. The program allows arbitrary impedance terminations to be specified at all LO harmonics and sideband frequencies. It is therefore able to treat a much more general class of SIS mixers than the widely used three-frequency analysis, for which the harmonics are assumed to be short-circuited. An additional program, GETCHI, provides the necessary input data to program SISCAP. The SISCAP program performs a nonlinear analysis to determine the SIS junction voltage waveform produced by the local oscillator. The quantum theory of mixing is used in its most general form, treating the large signal properties of the mixer in the time domain. A small signal linear analysis is then used to find the conversion loss and port impedances. The noise analysis includes thermal noise from the termination resistances and shot noise from the periodic LO current. Quantum noise is not considered. Many aspects of the program have been adequately verified and found accurate.
Chen, Qian
2008-01-01
The generation, motion, and interaction of dislocations play key roles during the plastic deformation process of crystalline solids. 3D Dislocation Dynamics has been employed as a mesoscale simulation algorithm to investigate the collective and cooperative behavior of dislocations. Most current research on 3D Dislocation Dynamics is based on the solutions available in the framework of classical isotropic elasticity. However, due to some degree of elastic anisotropy in almost all crystalline solids, it is very necessary to extend 3D Dislocation Dynamics into anisotropic elasticity. In this study, first, the details of efficient and accurate incorporation of the fully anisotropic elasticity into 3D discrete Dislocation Dynamics by numerically evaluating the derivatives of Green's functions are described. Then the intrinsic properties of perfect dislocations, including their stability, their core properties and disassociation characteristics, in newly discovered rare earth-based intermetallics and in conventional intermetallics are investigated, within the framework of fully anisotropic elasticity supplemented with the atomistic information obtained from the ab initio calculations. Moreover, the evolution and interaction of dislocations in these intermetallics as well as the role of solute segregation are presented by utilizing fully anisotropic 3D dislocation dynamics. The results from this work clearly indicate the role and the importance of elastic anisotropy on the evolution of dislocation microstructures, the overall ductility and the hardening behavior in these systems.
Zeng, Yongping; Wang, Chunfeng; Xu, Yueyang; Xu, WenLin; Ju, Shengui
2015-07-01
Structrual and dynamic properties of thiophene (C4H4S) in supercritical carbon dioxide were studied using Car-Parrinello molecular dynamics simulations. The geometries and energies optimized for the thiophene-CO2 complex show a stable C-H···O hydrogen bond interactions both in gas phase and in supercritical CO2. The radial distribution functions of CO2 around thiophene in the supercritical phase state show a correlation suggesting C-H···O hydrogen bond and S···C interaction. Local structural properties of the mixtures were investigated by angular-radial distributions and spatial distribution functions. The results show a mutually parallel arrangement between the thiophene plane and CO2 molecules at short distances and a high probability of the thiophene being located in the radial directions of the CO2 molecules. The decay of orientational correlations at 318.15 K shows slower relaxation compared to those of 298.15 K for first and second rank correlations. The vibrations of CO2 and thiophene molecules have been examined through an analysis of the velocity autocorrelation functions of the atoms. The C-H stretching modes of thiophene in the isolated configuration are less red-shifted and have a much narrower frequency range than that in the mixtures.
NASA Astrophysics Data System (ADS)
Ritwiset, Aksornnarong; Krongsuk, Sriprajak; Johns, Jeffrey Roy
2016-09-01
Niosomes are non-ionic surfactant vesicles having a bilayer structure formed by self-assembly of hydrated surfactants, usually with cholesterol incorporation. Stability and mechanical properties of niosomes strongly depend on type of non-ionic surfactants and compositions used. In this study we present the structural and dynamical properties of niosome bilayers composed of sorbitan monostearate (Span60) with 0% and 50% cholesterol compositions which are investigated by using molecular dynamics simulations. The simulations reveal that niosome bilayer without cholesterol prefer to form in the gel phase with a higher order structure, while in the presence of cholesterol the bilayer exhibits more fluidity having a less ordered structure. The niosome bilayer with 50% cholesterol inclusion shows an increase of area per lipid (∼11%) and thickness (∼39%) compared with the niosome bilayer without cholesterol. The Span60 tailgroup orientation of the niosome bilayers without cholesterol exhibits more tilt (34.5o ± 0.5) than that of the bilayer with 50% cholesterol (15.4o ± 0.8). Additionally, our results show that the addition of cholesterol to the bilayer causes the higher in lateral and transverse diffusion, as well as an increase in the hydrogen bond number between Span60 and water. Such characteristics not only enhance the niosome stability but also increase the fluidity, which are necessary for the niosomal drug delivery.
Evans, W J; Yoo, C; Lee, G W; Cynn, H; Lipp, M J; Visbeck, K
2007-02-23
We have developed a unique device, a dynamic diamond anvil cell (dDAC), which repetitively applies a time-dependent load/pressure profile to a sample. This capability allows studies of the kinetics of phase transitions and metastable phases at compression (strain) rates of up to 500 GPa/sec ({approx}0.16 s{sup -1} for a metal). Our approach adapts electromechanical piezoelectric actuators to a conventional diamond anvil cell design, which enables precise specification and control of a time-dependent applied load/pressure. Existing DAC instrumentation and experimental techniques are easily adapted to the dDAC to measure the properties of a sample under the varying load/pressure conditions. This capability addresses the sparsely studied regime of dynamic phenomena between static research (diamond anvil cells and large volume presses) and dynamic shock-driven experiments (gas guns, explosive and laser shock). We present an overview of a variety of experimental measurements that can be made with this device.
Transformation properties of dynamic χ(2) holograms generating at the difference frequency
NASA Astrophysics Data System (ADS)
Miloglyadov, E. V.; Stasel'ko, D. I.
2016-07-01
The transformation properties of dynamic χ(2) holograms generating at the difference frequency are analyzed as applied to the position and scales of reconstructed images. Some regularities are established for the spatial localization and scales of images for different combinations of frequencies and positions of the reference and object point sources, involved in the formation of a holographic image. The formation of amplitude transparency images, reconstructed by dynamic χ(2) holograms with a decrease or conservation of the object beam frequency, and their transformations are experimentally demonstrated.
Crystal structural and diffusion property in titanium carbides: A molecular dynamics study
NASA Astrophysics Data System (ADS)
Lv, Yanan; Gao, Weimin
2016-09-01
Titanium carbides were studied via molecular dynamics simulation to characterize TiCx structures with respect to the carbon diffusion properties in this study. The effect of carbon concentration on atomic structures of titanium carbides was investigated through discussing the structure variation and the radial distribution functions of carbon atoms in titanium carbides. The carbon diffusion in titanium carbides was also analyzed, focusing on the dependence on carbon concentration and carbide structure. Carbon diffusivity with different carbon concentrations was determined by molecular dynamics (MD) calculations and compared with the available experimental data. The simulation results showed an atomic exchange mechanism for carbon diffusion in titanium carbide.
Test methods for the dynamic mechanical properties of polymeric materials. Final report
Baker, G.K.
1980-06-01
Various test geometries and procedures for the dynamic mechanical analysis of polymers employing a mechanical spectrometer have been evaluated. The methods and materials included in this work are forced torsional pendulum testing of Kevlar/epoxy laminates and rigid urethane foams, oscillatory parallel plate testing to determine the kinetics of the cure of VCE with Hylene MP, oscillatory compressive testing of B-3223 cellular silicone, and oscillatory tensile testing of Silastic E and single Kevlar filaments. Fundamental dynamic mechanical properties, including the storage and loss moduli and loss tangent of the materials tested, were determined as a function of temperature and sometimes of frequency.
Static and dynamic elastic properties of rocks from the Canadian Shield
King, M.S.
1983-01-01
As part of a number of research studies in the Canadian Shield associated with the stability of underground mine openings, seismic reflection surveys, and the proposed use of a tunnel-boring machine (TBM) for developing mine headings, a long-term laboratory rock mechanics program has been conducted to determine the static and dynamic elastic properties of samples of igneous and metamorphic rocks from the Canadian Shield. This paper reports the results of 174 measurements of static elastic modulus and 152 measurements of uniaxial compressive strength for these rocks as a function of dynamic elastic modulus. 20 references, 5 figures.
The dynamical properties of E-ring particles derived from CDA impact mass spectra
NASA Astrophysics Data System (ADS)
Namikis, R.; Horanyi, M.; Postberg, F.; Srama, R.; Kempf, S.
2014-12-01
The Cosmic Dust Analyser (CDA) on the Cassini spacecraft has the unique capability to obtain mass spectra of individual ring particles hitting the detector. There is empirical evidence that the spectral signatures of Saturnian water ice particles are indicative of their impact speed. Based on a detailed analysis of mass spectra recorded by CDA at the same E ring location, but at different spacecraft speeds, we devised a technique to accurately determine the speeds of E ring particles hitting CDA. This will allow us for the first time to characterize the dynamical properties of the E ring particles, which is the prerequisite for an in-depth understanding of the ring dynamics.
Tóth, László; Fekete, Attila; Balogh, Gábor; Bereczky, Zsuzsanna; Komáromi, István
2015-09-01
While antithrombin (AT) has small basal inhibitory activity, it reaches its full inhibitory potential against activated blood coagulation factors, FXa, FIXa, and FIIa (thrombin), via an allosteric and/or template (bridging) mechanism by the action of heparin, heparan sulfate, or heparin-mimetic pentasaccharides (PS). From the numerous X-ray structures available for different conformational states of AT, only indirect and incomplete conclusions can be drawn on the inherently dynamic properties of AT. As a typical example, the basal inhibitory activity of AT cannot be interpreted on the basis of "non-activated" free antithrombin X-ray structures since the Arg393 side chain, playing crucial role in antithrombin-proteinase interaction, is not exposed. In order to reveal the intrinsic dynamic properties and the reason of basal inhibitory activity of antithrombin, 2 μs molecular dynamics simulations were carried out on its native free-forms. It was shown from the simulation trajectories that the reactive center loop which is functioning as "bait" for proteases, even without any biasing potential can populate conformational state in which the Arg393 side chain is solvent exposed. It is revealed from the trajectory analysis that the peptide sequences correspond to the helix D extension, and new helix P formation can be featured with especially large root-mean-square fluctuations. Mutual information analyses of the trajectory showed remarkable (generalized) correlation between those regions of antithrombin which changed their conformations as the consequence of AT-PS complex formation. This suggests that allosteric information propagation pathways are present even in the non-activated native form of AT. PMID:25483839
Coupled light transport-heat diffusion model for laser dosimetry with dynamic optical properties
London, R.A.; Glinsky, M.E.; Zimmerman, G.B.; Eder, D.C.; Jacques, S.L.
1995-03-01
The effect of dynamic optical properties on the spatial distribution of light in laser therapy is studied via numerical simulations. A two-dimensional, time dependent computer program called LATIS is used. Laser light transport is simulated with a Monte Carlo technique including anisotropic scattering and absorption. Thermal heat transport is calculated with a finite difference algorithm. Material properties are specified on a 2-D mesh and can be arbitrary functions of space and time. Arrhenius rate equations are solved for tissue damage caused by elevated temperatures. Optical properties are functions of tissue damage, as determined by previous measurements. Results are presented for the time variation of the light distribution and damage within the tissue as the optical properties of the tissue are altered.
Static and dynamic mechanical properties of amorphous recycled poly-(ethylene terepthalate)
NASA Astrophysics Data System (ADS)
Rajakutty, Arjun
Scope and Method of Study: Polymers are among the largest used materials today in the world. PET has a significant market share among all the other polymers. More than 90% of plastic bottles made in the world are from PET. With this huge amount of material being used, the impact on the environment in the form of increasing landfills and carbon dioxide emissions has also been high. Hence the need to recycle PET and reuse it has been a topic of interest over the last few years. However, loss in properties of recycled PET (rPET) has been a concern and it is still considered secondary to virgin PET. This work was aimed at studying the mechanical properties of rPET and comparing these properties with those from virgin PET. The dynamic behavior of PET was part of this study. Apart from studying the mechanical properties of rPET, several other tests were performed to study thermal properties, crystallinity, color measurements (yellowing), friction behavior and also to determine structural performance of blow molded bottles. Material properties obtained from experimental results were used as input for Finite Element simulations. Findings and Conclusions: The findings and results from this research have provided a framework to understand the mechanical properties of rPET. The method of tensile testing using the custom fixture was an efficient means of determining bulk mechanical properties. rPET was found to have properties similar to virgin PET resins with dynamic measurements showing the greatest differences near 100 mm/min. The dynamic properties with increasing strain rates generally fit power law or exponential curves. DSC measurements along the preform helped to understand the crystallinity distribution and validate the new tensile sample injection method. Strain induced crystallization was also observed. Color measurements provided a good indication of the yellowness index values in rPET and changes in these values on addition of coloring agents. Top load and hoop
NASA Technical Reports Server (NTRS)
Tesar, Delbert; Tosunoglu, Sabri; Lin, Shyng-Her
1990-01-01
Research results on general serial robotic manipulators modeled with structural compliances are presented. Two compliant manipulator modeling approaches, distributed and lumped parameter models, are used in this study. System dynamic equations for both compliant models are derived by using the first and second order influence coefficients. Also, the properties of compliant manipulator system dynamics are investigated. One of the properties, which is defined as inaccessibility of vibratory modes, is shown to display a distinct character associated with compliant manipulators. This property indicates the impact of robot geometry on the control of structural oscillations. Example studies are provided to illustrate the physical interpretation of inaccessibility of vibratory modes. Two types of controllers are designed for compliant manipulators modeled by either lumped or distributed parameter techniques. In order to maintain the generality of the results, neither linearization is introduced. Example simulations are given to demonstrate the controller performance. The second type controller is also built for general serial robot arms and is adaptive in nature which can estimate uncertain payload parameters on-line and simultaneously maintain trajectory tracking properties. The relation between manipulator motion tracking capability and convergence of parameter estimation properties is discussed through example case studies. The effect of control input update delays on adaptive controller performance is also studied.
NASA Astrophysics Data System (ADS)
Panek, Paweł; Biczysko, Malgorzata; Latajka, Zdzisław
2011-09-01
Infrared spectra of ammonia-hydrogen chloride and hydrogen bromide were obtained from Car-Parrinello Molecular Dynamics simulations. Proton distribution and proton transfer free energy along hydrogen bond together with hydrogen bond angle distribution during the simulations have been calculated. VPT2 and VSCF anharmonic vibrational frequencies have been also computed at DFT (BLYP) and post-Hartree-Fock (MP2) levels. Hydrogen bond properties obtained from MD simulations show good agreement with previously reported static results. In the absence of experimental gas phase infrared spectra, reported results shed further light on the spectroscopic properties of ammonia-hydrogen halides molecular complexes.
NASA Astrophysics Data System (ADS)
Baines, K. H.; Smith, H. Wm.
1990-05-01
A wide range of recent full-disk spectral observations is used to constrain the atmospheric structure and dynamical properties of Neptune; analytical determinations are made of the abundances of such spectrally active gas species as the deep-atmosphere CH4 molar fraction and the mean ortho/para hydrogen ratio in the visible atmosphere, as well as stratospheric and tropospheric aerosol properties. Compared to Uranus, the greater abundance and shorter lifetimes of Neptunian particulates in the stratospheric region irradiated by the solar UV flux indicate that such radiation is the darkening agent of stratospheric aerosols on both planets.
NASA Astrophysics Data System (ADS)
Zhao, Junhua; Jiang, Jin-Wu; Rabczuk, Timon
2013-12-01
The temperature-dependent mechanical properties of single-layer molybdenum disulphide (MoS2) are obtained using molecular dynamics (MD) nanoindentation simulations. The Young's moduli, maximum load stress, and maximum loading strain decrease with increasing temperature from 4.2 K to 500 K. The obtained Young's moduli are in good agreement with those using our MD uniaxial tension simulations and the available experimental results. The tendency of maximum loading strain with different temperature is opposite with that of metal materials due to the short range Stillinger-Weber potentials in MoS2. Furthermore, the indenter tip radius and fitting strain effect on the mechanical properties are also discussed.
The effect of vulcanization on dynamic properties of high damping rubber bearing
Murota, Nobuo; Yoshizawa, Toshikazu
1995-12-01
The effect of vulcanization on the dynamic properties of the High Damping Rubber Bearing (HDR) was estimated by shear testing with the ASTM D4014 Tuning Fork (TF) specimens and scale model testing with 225mm diameter HDR isolators. TF specimens, which were vulcanized under various temperature and time conditions, apparently show cure state effect on shear modulus and equivalent damping properties. The same effect was observed with scale models whose cure state were made to correspond to the TF specimens by prediction of heat transfer with F.E.M analysis.
Photoluminescence properties and exciton dynamics in monolayer WSe{sub 2}
Yan, Tengfei; Qiao, Xiaofen; Liu, Xiaona; Tan, Pingheng; Zhang, Xinhui
2014-09-08
In this work, comprehensive temperature and excitation power dependent photoluminescence and time-resolved photoluminescence studies are carried out on monolayer WSe{sub 2} to reveal its properties of exciton emissions and related excitonic dynamics. Competitions between the localized and delocalized exciton emissions, as well as the exciton and trion emissions are observed, respectively. These competitions are suggested to be responsible for the abnormal temperature and excitation intensity dependent photoluminescence properties. The radiative lifetimes of both excitons and trions exhibit linear dependence on temperature within the temperature regime below 260 K, providing further evidence for two-dimensional nature of monolayer material.
NASA Technical Reports Server (NTRS)
Baines, Kevin H.; Smith, Wm. Hayden
1990-01-01
A wide range of recent full-disk spectral observations is used to constrain the atmospheric structure and dynamical properties of Neptune; analytical determinations are made of the abundances of such spectrally active gas species as the deep-atmosphere CH4 molar fraction and the mean ortho/para hydrogen ratio in the visible atmosphere, as well as stratospheric and tropospheric aerosol properties. Compared to Uranus, the greater abundance and shorter lifetimes of Neptunian particulates in the stratospheric region irradiated by the solar UV flux indicate that such radiation is the darkening agent of stratospheric aerosols on both planets.
NASA Astrophysics Data System (ADS)
Wan, X.; Fan, J.
2008-06-01
The dynamic thermal properties of clothing ensembles are important to thermal transient comfort, but have so far not been properly quantified. In this paper, a novel test procedure and new index based on measurements on the sweating fabric manikin-Walter are proposed to quantify and measure the dynamic thermal properties of clothing ensembles. Experiments showed that the new index is correlated to the changing rate of the body temperature of the wearer, which is an important indicator of thermal transient comfort. Clothing ensembles having higher values of the index means the wearer will have a faster changing rate of body temperature and shorter duration before approaching a dangerous thermo-physiological state, when he changes from 'resting' to 'exercising' mode. Clothing should therefore be designed to reduce the value of the index.
Dynamical Properties of a Diluted Dipolar-Interaction Heisenberg Spin Glass
NASA Astrophysics Data System (ADS)
Zhang, Kai-Cheng; Liu, Yong; Chi, Feng
2014-02-01
Up to now the chirality is seldom studied in the diluted spin glass although many investigations have been performed on the site-ordered Edwards—Anderson model. By simulation, we investigate the dynamical properties of both the spin-glass and the chiral-glass phases in a diluted dipolar system, which was manifested to have a spin-glass transition by recent numerical study. By scaling we find that both phases have the same aging behavior and closer aging parameter μ. Similarly, the domains grow in the same way and both phases have a closer barrier exponent Ψ. It means that both the spins and the chirality have the same dynamical properties and they may freeze at the same temperature.
Lattice dynamics and thermoelectric properties of nanocrystalline silicon-germanium alloys
Claudio, Tania; Stein, Niklas; Peterman, Nils; Stroppa, Daniel; Koza, Michael M.; Wiggers, Hartmut; Klobes, B.; Schierning, Gabi; Hermann, Raphael P.
2015-10-26
The lattice dynamics and thermoelectric properties of sintered phosphorus-doped nanostructured silicon- germanium alloys obtained by gas-phase synthesis were studied. Measurements of the density of phonon states by inelastic neutron scattering were combined with measurements of the elastic constants and the low- temperature heat capacity. A strong influence of nanostructuring and alloying on the lattice dynamics was observed. The thermoelectric transport properties of samples with different doping as well as samples sintered at different temperature were characterized between room temperature and 1000C. A peak figure of merit zT = 0:88 at 900C is observed and comparatively insensitive to the aforementioned param-more » eter variations.« less
NASA Astrophysics Data System (ADS)
Zellner, M. B.; Vogan McNeil, W.; Gray, G. T.; Huerta, D. C.; King, N. S. P.; Neal, G. E.; Valentine, S. J.; Payton, J. R.; Rubin, J.; Stevens, G. D.; Turley, W. D.; Buttler, W. T.
2008-04-01
This effort investigates surface-preparation methods to enhance dynamic surface-property measurements of shocked metal surfaces. To assess the ability of making reliable and consistent dynamic surface-property measurements, the amount of material ejected from the free surface upon shock release to vacuum (ejecta) was monitored for shocked Al-1100 and Sn targets. Four surface-preparation methods were considered: Fly-cut machine finish, diamond-turned machine finish, polished finish, and ball rolled. The samples were shock loaded by in-contact detonation of HE PBX-9501 on the front side of the metal coupons. Ejecta production at the back side or free side of the metal coupons was monitored using piezoelectric pins, optical shadowgraphy, and x-ray attenuation radiography.
Mitrano, M; Cotugno, G; Clark, S R; Singla, R; Kaiser, S; Stähler, J; Beyer, R; Dressel, M; Baldassarre, L; Nicoletti, D; Perucchi, A; Hasegawa, T; Okamoto, H; Jaksch, D; Cavalleri, A
2014-03-21
We measure the ultrafast recombination of photoexcited quasiparticles (holon-doublon pairs) in the one dimensional Mott insulator ET-F(2)TCNQ as a function of external pressure, which is used to tune the electronic structure. At each pressure value, we first fit the static optical properties and extract the electronic bandwidth t and the intersite correlation energy V. We then measure the recombination times as a function of pressure, and we correlate them with the corresponding microscopic parameters. We find that the recombination times scale differently than for metals and semiconductors. A fit to our data based on the time-dependent extended Hubbard Hamiltonian suggests that the competition between local recombination and delocalization of the Mott-Hubbard exciton dictates the efficiency of the recombination.
Determining dynamic properties of a nanoscale aerogel via an advanced transfer function method
NASA Astrophysics Data System (ADS)
Rashoff, Matthew
A newly-published transfer function method is employed to determine dynamic properties of an aerogel. Termed the "dynamic mass method," it can be applied to any porous, elastic material and is thought to be superior to previous methods because it employs a mass as a function of frequency and produces data that is frequency-dependent in the complex regime, which is a more accurate representation of elastic materials. Moreover, losses are determined seamlessly as imaginary components of their associated properties, which eliminates the need to calculate additional loss factors. The properties of this aerogel with respect to vibrational loading in particular are of interest because it has been manufactured relatively inexpensively compared to other similar materials currently available. The specimen is tested by fixing it between two steel plates of known mass and attaching the system to a shaker. Impulse-response data is collected by driving the shaker with a log-sweep-sine signal. Transforming the data into the frequency domain allows for spectral analysis of multiple properties, including dynamic mass, density, impedance, Young's modulus, and speed of sound in the material. The resulting data suggests that the frequency range for valid data is wider than those of previous implementations of other transfer function methods. Additionally, the material that was tested appears to be a good candidate for use as a vibration isolator because of its low ratio of input force to bottom and top acceleration at low frequencies, and because it is ductile in the same frequency range. However, the material's behavior in shear dynamic loading situations needs to be studied before anything definitive can be said about its potential as a commercial noise and vibration isolator.
Investigation of nonlinear dynamic soil property at the Savannah River Site
Lee, R.C.
2000-01-17
This document summarizes laboratory dynamic soil testing investigations conducted by the University of Texas at Austin (UTA) for the Savannah River Site (SRS) (Stokoe et al., 1995a, Stokoe et al., 1995b, Sponseller and Stokoe, 1995). The purpose of the investigation is to provide an evaluation of past testing results in the context of new test data and the development of consistent site wide models of material strain dependencies based upon geologic formation, depth, and relevant index properties.
Exact analysis of the dynamic properties of a 2-2 cement based piezoelectric transducer
NASA Astrophysics Data System (ADS)
Zhang, Taotao; Shi, Zhifei
2011-08-01
An analytical model of the dynamic properties of the 2-2 cement based piezoelectric transducer is proposed using the piezoelectric effect, based on Li's experiments. Then, the exact solutions are obtained by using the displacement method; comparison and discussion with Li's experimental results in related literature are also given and good agreement is found, which could be used for better understanding of Li's experiment. A theoretical method for applying the cement based piezoelectric composite in civil engineering is provided.
Mass transport properties of Pu/DT mixtures from orbital free molecular dynamics simulations
Kress, Joel David; Ticknor, Christopher; Collins, Lee A.
2015-09-16
Mass transport properties (shear viscosity and diffusion coefficients) for Pu/DT mixtures were calculated with Orbital Free Molecular Dynamics (OFMD). The results were fitted to simple functions of mass density (for ρ=10.4 to 62.4 g/cm^{3}) and temperature (for T=100 up to 3,000 eV) for Pu/DT mixtures consisting of 100/0, 25/75, 50/50, and 75/25 by number.
NASA Astrophysics Data System (ADS)
Sultan, Cornel
2009-05-01
The design of structures for dynamic properties is addressed by placing conditions on the separation between natural frequencies. Additional constraints, like lower and upper bounds on the natural frequencies, are also included. A fast numerical algorithm that exploits the mathematical structure of the resulting problem is developed. Examples of the algorithm's application to tensegrity structures design are presented and the connection between natural frequencies separation and proportional damping approximation is analyzed.
NASA Astrophysics Data System (ADS)
Civelli, M.
2009-05-01
In this paper we investigate the zero-temperature doping-driven evolution of a superconductor toward the Mott insulator in a two-dimensional electron model, relevant for high-temperature superconductivity. To this purpose we use a cluster extension of dynamical mean-field theory. Our results show that a standard d -wave superconductor, realized at high doping, is driven into the Mott insulator via an intermediate superconducting state displaying unconventional physical properties. By restoring the translational invariance of the lattice, we give an interpretation of these findings in momentum space. In particular, we show that at a finite doping a strong momentum-space differentiation takes place: non-Fermi liquid and insulatinglike (pseudogap) characters rise in some regions (antinodes), while Fermi liquid quasiparticles survive in other regions (nodes) of momentum space. We describe the consequence of these happenings on the spectral properties, stressing in particular the behavior of the superconducting gap, which reveals two distinct nodal and antinodal energy scales as a function of doping, detected in photoemission and Raman spectroscopy experiments. We study and compare with experimental results the doping-dependent behavior of other physical quantities, such as for instance, the nodal quasiparticle velocity (extracted in angle-resolved photoemission) and the low-energy slopes of the local density of states and of the Raman scattering response. We then propose a description of the evolution of the electronic structure while approaching the Mott transition. We show that, within our formalism, a strong asymmetry naturally arises in the local density of states, measured in scanning tunneling spectroscopy. We investigate in detail the doping evolution of the electronic bands, focusing on the kinklike quasiparticle dispersion observed with angle-resolved photoemission in specific cuts of the momentum-energy space. We finally show the consequences of the
Dynamical properties and complexity in fractional-order diffusionless Lorenz system
NASA Astrophysics Data System (ADS)
He, Shaobo; Sun, Kehui; Banerjee, Santo
2016-08-01
In this paper, dynamics and complexity of the fractional-order diffusionless Lorenz system which is solved by the developed discrete Adomian decomposition method are investigated numerically. Dynamical properties of the fractional-order diffusionless Lorenz system with the control parameter and derivative order varying is analyzed by using bifurcation diagrams, and period-doubling route to chaos in different cases is observed. The complexity of the system is investigated by means of Lyapunov characteristic exponents, multi-scale spectral entropy algorithm and multiscale Renyi permutation entropy algorithm. It can be observed that the three methods illustrate consistent results and the system has rich complex dynamics. Interestingly, complexity decreases with the increase of derivative order. It shows that the fractional-order diffusionless Lorenz system is a good model for real applications such as information encryption and secure communication.
della Sala, Flavio
2015-01-01
Abstract Existing methods for the covalent functionalization of nanoparticles rely on kinetically controlled reactions, and largely lack the sophistication of the preeminent oligonucleotide‐based noncovalent strategies. Here we report the application of dynamic covalent chemistry for the reversible modification of nanoparticle (NP) surface functionality, combining the benefits of non‐biomolecular covalent chemistry with the favorable features of equilibrium processes. A homogeneous monolayer of nanoparticle‐bound hydrazones can undergo quantitative dynamic covalent exchange. The pseudomolecular nature of the NP system allows for the in situ characterization of surface‐bound species, and real‐time tracking of the exchange reactions. Furthermore, dynamic covalent exchange offers a simple approach for reversibly switching—and subtly tuning—NP properties such as solvophilicity. PMID:27346895
della Sala, Flavio; Kay, Euan R
2015-01-01
Existing methods for the covalent functionalization of nanoparticles rely on kinetically controlled reactions, and largely lack the sophistication of the preeminent oligonucleotide-based noncovalent strategies. Here we report the application of dynamic covalent chemistry for the reversible modification of nanoparticle (NP) surface functionality, combining the benefits of non-biomolecular covalent chemistry with the favorable features of equilibrium processes. A homogeneous monolayer of nanoparticle-bound hydrazones can undergo quantitative dynamic covalent exchange. The pseudomolecular nature of the NP system allows for the in situ characterization of surface-bound species, and real-time tracking of the exchange reactions. Furthermore, dynamic covalent exchange offers a simple approach for reversibly switching—and subtly tuning—NP properties such as solvophilicity. PMID:25973468
Dynamical properties of semidilute solutions of hydrogen-bonded supramolecular polymers
NASA Astrophysics Data System (ADS)
Buhler, Eric; Candau, Sauveur-Jean; Kolomiets, Elena; Lehn, Jean-Marie
2007-12-01
The dynamical properties of semidilute solutions of supramolecular polymers formed from molecular recognition directed association between monomers bearing complementary hydrogen bonding groups were investigated by rheological and dynamic light scattering experiments. The steady-state flow curves showed a shear banding type instability, namely the occurrence of a stress plateau σp above a critical shear rate γ˙c . The values of σp and γ˙c were found to be of the same order of magnitude as those of the elastic plateau modulus and the inverse stress relaxation time, respectively. The above features are in agreement with the theoretical predictions based on the reptation model. Dynamic light scattering experiments showed the presence in the autocorrelation function of the concentration fluctuations of a slow viscoelastic relaxation process that is likely to be of Rouse type.
Calculation of transport properties of liquid metals and their alloys via molecular dynamics
NASA Astrophysics Data System (ADS)
Cherne, Frank Joseph, III
The advanced casting modeler requires accurate viscosity and diffusivity data of liquid metals and their alloys. The present work discusses the use of equilibrium and non-equilibrium molecular dynamics techniques to obtain such data without having to rely on oversimplified phenomenological expressions or difficult and expensive experiments. Utilizing the embedded atom method (EAM), the viscosities and diffusivities for a series of equilibrium and non-equilibrium molecular dynamics simulations of nickel, aluminum, and nickel-aluminum alloys are presented. A critical comparison between the equilibrium and non-equilibrium methods is presented. Besides the transport properties, structural data for the liquids are also evaluated. EAM does a poor job of describing the transport properties of nickel-aluminum alloys, particularly near the equiatomic concentration. It has been suggested that charge transfer between nickel and aluminum atoms is responsible for the discrepancy between numerical calculations and available experimental data. A modified electronic distribution function has been developed to simulate the charge transfer associated with compound formation. The effects of such a "charge transfer" modification to the embedded atom method are evaluated. The results of these simulations indicate that the embedded atom method combined with molecular dynamics may be used as a method to predict reasonably the transport properties.
A Nonlinear Discrete Dynamical Model for Transcriptional Regulation: Construction and Properties
Goutsias, John; Kim, Seungchan
2004-01-01
Transcriptional regulation is a fundamental mechanism of living cells, which allows them to determine their actions and properties, by selectively choosing which proteins to express and by dynamically controlling the amounts of those proteins. In this article, we revisit the problem of mathematically modeling transcriptional regulation. First, we adopt a biologically motivated continuous model for gene transcription and mRNA translation, based on first-order rate equations, coupled with a set of nonlinear equations that model cis-regulation. Then, we view the processes of transcription and translation as being discrete, which, together with the need to use computational techniques for large-scale analysis and simulation, motivates us to model transcriptional regulation by means of a nonlinear discrete dynamical system. Classical arguments from chemical kinetics allow us to specify the nonlinearities underlying cis-regulation and to include both activators and repressors as well as the notion of regulatory modules in our formulation. We show that the steady-state behavior of the proposed discrete dynamical system is identical to that of the continuous model. We discuss several aspects of our model, related to homeostatic and epigenetic regulation as well as to Boolean networks, and elaborate on their significance. Simulations of transcriptional regulation of a hypothetical metabolic pathway illustrate several properties of our model, and demonstrate that a nonlinear discrete dynamical system may be effectively used to model transcriptional regulation in a biologically relevant way. PMID:15041638
Experimental study on the dynamic mechanical properties of titanium alloy after thermal oxidation
NASA Astrophysics Data System (ADS)
Niu, Xiaoyan; Yu, Yingjie; Ma, Lianhua; Chen, Liangbiao
2016-06-01
In this study, the dynamic compressive properties of thermally oxidized TC4 (Ti-6Al-4V) titanium alloys were studied with split Hopkinson pressure bar. The dynamic tests were conducted under multiple strain rates from 400 to 2000 s-1 and different testing temperatures from 25 to 200 °C. Data for the true stress-strain curves of thermally oxidized TC4 titanium alloy are presented. They show that the thermal oxidation increases both the dynamic compressive strength of TC4 titanium and the rate of strain hardening. Higher compressive strengths of the material were obtained by applying higher strain rates. Under a strain rate of 2000 s-1, the stress-strain curves of TC4 titanium alloys exhibit both strain-rate-hardening behavior and thermal softening behavior. The oxidation temperature has little effect on dynamic properties of TC4 titanium alloy, but choosing different holding time for oxidation could greatly affect the initiation of plastic deformation and thus might potentially improve the ductility of the treated material. Furthermore, the data show that the increase in the testing temperature results in much lower yield stresses of the treated material.
NASA Astrophysics Data System (ADS)
Habdas, Piotr; Gratale, Matthew; Davidson, Zoey; Still, Tim; Yodh, Arjun G.
We experimentally study dynamical and vibrational properties of disordered colloidal packings as a function of the strength of the interparticle attraction. Specifically, we probe the structural and dynamical changes in disordered colloidal glasses as the interparticle interaction between constituent particles evolves from nearly hard-sphere repulsive to attractive. This increase of the interparticle attraction is achieved through use of temperature-tunable surfactant micelle depletants. The depletion-driven entropic attraction between particles in suspension grows with increasing temperature. Increasing temperature changes particle interactions in a dense colloidal packing from repulsive (weakly attractive) to strongly attractive, and accompanying variations in structure and dynamics is investigated. Preliminary experiments on these disordered systems show a continuous change in particle dynamics as attraction strength increases. Interestingly, vibrational properties show a more sudden change reflected in the behavior of the vibrational density of states. Z.B., G.H., and P.H. acknowledge financial support of the NSF Grant RUI-1306990. M.G., Z.D., T.S., and A.G.Y. acknowledge financial support of the NSF Grant DMR-1205463, NSF MRSEC Grant DMR-1120901, and NASA Grant NNX08AO0G.
NASA Astrophysics Data System (ADS)
Nikšić, T.; Kralj, N.; Tutiš, T.; Vretenar, D.; Ring, P.
2013-10-01
A new implementation of the finite amplitude method (FAM) for the solution of the relativistic quasiparticle random-phase approximation (RQRPA) is presented, based on the relativistic Hartree-Bogoliubov (RHB) model for deformed nuclei. The numerical accuracy and stability of the FAM-RQRPA is tested in a calculation of the monopole response of 22O. As an illustrative example, the model is applied to a study of the evolution of monopole strength in the chain of Sm isotopes, including the splitting of the giant monopole resonance in axially deformed systems.
Multi-quasiparticle excitation: Extending shape coexistence in A~190 neutron-deficient nuclei
NASA Astrophysics Data System (ADS)
Shi, Yue; Xu, F. R.; Liu, H. L.; Walker, P. M.
2010-10-01
Multi-quasiparticle high-K states in neutron-deficient mercury, lead, and polonium isotopes have been investigated systematically by means of configuration-constrained potential-energy-surface calculations. An abundance of high-K states is predicted with both prolate and oblate shapes, which extends the shape coexistence of the mass region. Well-deformed shapes provide good conditions for the formation of isomers, as exemplified in Pb188. Of particular interest is the prediction of low-lying 10- states in polonium isotopes, which indicate long-lived isomers.
Multi-quasiparticle excitation: Extending shape coexistence in A{approx}190 neutron-deficient nuclei
Shi Yue; Liu, H. L.; Xu, F. R.; Walker, P. M.
2010-10-15
Multi-quasiparticle high-K states in neutron-deficient mercury, lead, and polonium isotopes have been investigated systematically by means of configuration-constrained potential-energy-surface calculations. An abundance of high-K states is predicted with both prolate and oblate shapes, which extends the shape coexistence of the mass region. Well-deformed shapes provide good conditions for the formation of isomers, as exemplified in {sup 188}Pb. Of particular interest is the prediction of low-lying 10{sup -} states in polonium isotopes, which indicate long-lived isomers.
Lowest four-quasiparticle magnetic dipole band in {sup 128}Ba
Vogel, O.; Dewald, A.; von Brentano, P.; Gableske, J.; Kruecken, R.; Nicolay, N.; Gelberg, A.; Petkov, P.; Gizon, A.; Gizon, J.; Bazzacco, D.; Rossi Alvarez, C.; Pavan, P.; Lunardi, S.; Napoli, D.R.; Frauendorf, S.; Doenau, F.
1997-09-01
The four-quasiparticle magnetic dipole band in {sup 128}Ba has been investigated with the {sup 96}Zr({sup 36}S,4n){sup 128}Ba reaction at the GASP spectrometer of the Laboratori Nazionali di Legnaro. Linking transitions to the previously known positive parity states have been observed for the first time in this mass region and new transitions on top of the band have been found. The experimental results are compared to previously made tilted axis cranking calculations. {copyright} {ital 1997} {ital The American Physical Society}
Mesot, J.; Norman, M.R.; Campuzano, J.C.; Mesot, J.; Campuzano, J.C.; Fretwell, H.M.; Kaminski, A.; Ding, H.; Randeria, M.; Paramekanti, A.; Takeuchi, T.; Yokoya, T.; Sato, T.; Takahashi, T.; Mochiku, T.; Kadowaki, K.
1999-07-01
Comparing photoemission measurements on Bi2212 with penetration depth data, we show that a description of the nodal excitations of the d -wave superconducting state in terms of noninteracting quasiparticles is inadequate, and we estimate the magnitude and doping dependence of the Landau interaction parameter which renormalizes the linear T contribution to the superfluid density. Furthermore, although consistent with d -wave symmetry, the gap with underdoping cannot be fit by the simple cos k{sub x}{minus}cos k{sub y} form, which suggests an increasing importance of long range interactions as the insulator is approached. {copyright} {ital 1999} {ital The American Physical Society }
Calculation of quasiparticle energy spectrum of silicon using the correlated Hartree-Fock method
NASA Astrophysics Data System (ADS)
Ishihara, Takamitsu; Yamagami, Hiroshi; Matsuzawa, Kazuya; Yasuhara, Hiroshi
1999-06-01
We present quasiparticle energy spectrum calculations of silicon using the correlated Hartree-Fock method proposed by Yasuhara and Takada [Phys. Rev. B 43, 7200 (1991)], in which the information on the effective mass of an electron liquid is included in the form of a nonlocal spin-parallel potential in addition to a local potential. The calculated band gaps of silicon are much improved, compared with the local density approximation values. The minimum indirect band gap is evaluated to be 1.37 eV.
de Angelis, G.; Wyss, R.; Bazzacco, D.; De Poli, M.; Gadea, A.; Lunardi, S.; Napoli, D.R.; Petrache, C.M.; Rossi Alvarez, C.; Sferrazza, M.; Rubio, B. |||
1996-02-01
Six superdeformed (SD) bands have been observed in the nucleus {sup 148}Gd using the {gamma}-spectrometer GASP. The structure of the observed SD bands is discussed within the concept of cranked-Strutinsky-type calculations including pairing interaction. For the configuration assignments two different parametrizations of the Woods-Saxon potential are compared. Five of the observed SD bands are described in terms of quasiparticle configurations, whereas one is suggested to have vibrational-like structure. From this data a {Delta}{ital I}=2 staggering in the rotational spectrum of the yrast SD band also has been observed. {copyright} {ital 1996 The American Physical Society.}
Projected quasiparticle calculations for the N =82 odd-proton isotones
Losano, L. ); Dias, H. )
1991-12-01
The structure of low-lying states in odd-mass {ital N}=82 isotones (135{le}{ital A}{le}145) is investigated in terms of a number-projected one- and three-quasiparticles Tamm-Dancoff approximation. A surface-delta interaction is taken as the residual nucleon-nucleon interaction. Excitation energies, dipole and quadrupole moments, and {ital B}({ital M}1) and {ital B}({ital E}2) values are calculated and compared with the experimental data.
Mross, David F; Essin, Andrew; Alicea, Jason; Stern, Ady
2016-01-22
We show that boundaries of 3D weak topological insulators can become gapped by strong interactions while preserving all symmetries, leading to Abelian surface topological order. The anomalous nature of weak topological insulator surfaces manifests itself in a nontrivial action of symmetries on the quasiparticles; most strikingly, translations change the anyon types in a manner impossible in strictly 2D systems with the same symmetry. As a further consequence, screw dislocations form non-Abelian defects that trap Z_{4} parafermion zero modes. PMID:26849608
High Resolution Angle Resolved Photoemission Studies on Quasi-Particle Dynamics in Graphite
Leem, C.S.
2010-06-02
We obtained the spectral function of the graphite H point using high resolution angle resolved photoelectron spectroscopy (ARPES). The extracted width of the spectral function (inverse of the photo-hole lifetime) near the H point is approximately proportional to the energy as expected from the linearly increasing density of states (DOS) near the Fermi energy. This is well accounted by our electron-phonon coupling theory considering the peculiar electronic DOS near the Fermi level. And we also investigated the temperature dependence of the peak widths both experimentally and theoretically. The upper bound for the electron-phonon coupling parameter is 0.23, nearly the same value as previously reported at the K point. Our analysis of temperature dependent ARPES data at K shows that the energy of phonon mode of graphite has much higher energy scale than 125K which is dominant in electron-phonon coupling.
Key properties of expert movement systems in sport : an ecological dynamics perspective.
Seifert, Ludovic; Button, Chris; Davids, Keith
2013-03-01
This paper identifies key properties of expertise in sport predicated on the performer-environment relationship. Weaknesses of traditional approaches to expert performance, which uniquely focus on the performer and the environment separately, are highlighted by an ecological dynamics perspective. Key properties of expert movement systems include 'multi- and meta-stability', 'adaptive variability', 'redundancy', 'degeneracy' and the 'attunement to affordances'. Empirical research on these expert system properties indicates that skill acquisition does not emerge from the internal representation of declarative and procedural knowledge, or the imitation of expert behaviours to linearly reduce a perceived 'gap' separating movements of beginners and a putative expert model. Rather, expert performance corresponds with the ongoing co-adaptation of an individual's behaviours to dynamically changing, interacting constraints, individually perceived and encountered. The functional role of adaptive movement variability is essential to expert performance in many different sports (involving individuals and teams; ball games and outdoor activities; land and aquatic environments). These key properties signify that, in sport performance, although basic movement patterns need to be acquired by developing athletes, there exists no ideal movement template towards which all learners should aspire, since relatively unique functional movement solutions emerge from the interaction of key constraints.
NASA Astrophysics Data System (ADS)
Yuan, K. Y.; Yuan, W.; Ju, J. W.; Yang, J. M.; Kao, W.; Carlson, L.
2013-04-01
As asphalt pavements age and deteriorate, recurring pothole repair failures and propagating alligator cracks in the asphalt pavements have become a serious issue to our daily life and resulted in high repairing costs for pavement and vehicles. To solve this urgent issue, pothole repair materials with superior durability and long service life are needed. In the present work, revolutionary pothole patching materials with high toughness, high fatigue resistance that are reinforced with nano-molecular resins have been developed to enhance their resistance to traffic loads and service life of repaired potholes. In particular, DCPD resin (dicyclopentadiene, C10H12) with a Rhuthinium-based catalyst is employed to develop controlled properties that are compatible with aggregates and asphalt binders. In this paper, a multi-level numerical micromechanics-based model is developed to predict the viscoelastic properties and dynamic moduli of these innovative nano-molecular resin reinforced pothole patching materials. Irregular coarse aggregates in the finite element analysis are modeled as randomly-dispersed multi-layers coated particles. The effective properties of asphalt mastic, which consists of fine aggregates, tar, cured DCPD and air voids are theoretically estimated by the homogenization technique of micromechanics in conjunction with the elastic-viscoelastic correspondence principle. Numerical predictions of homogenized viscoelastic properties and dynamic moduli are demonstrated.
Wagnac, Eric; Arnoux, Pierre-Jean; Garo, Anaïs; El-Rich, Marwan; Aubin, Carl-Eric
2011-10-01
Under fast dynamic loading conditions (e.g. high-energy impact), the load rate dependency of the intervertebral disc (IVD) material properties may play a crucial role in the biomechanics of spinal trauma. However, most finite element models (FEM) of dynamic spinal trauma uses material properties derived from quasi-static experiments, thus neglecting this load rate dependency. The aim of this study was to identify hyperelastic material properties that ensure a more biofidelic simulation of the IVD under a fast dynamic compressive load. A hyperelastic material law based on a first-order Mooney-Rivlin formulation was implemented in a detailed FEM of a L2-L3 functional spinal unit (FSU) to represent the mechanical behavior of the IVD. Bony structures were modeled using an elasto-plastic Johnson-Cook material law that simulates bone fracture while ligaments were governed by a viscoelastic material law. To mimic experimental studies performed in fast dynamic compression, a compressive loading velocity of 1 m/s was applied to the superior half of L2, while the inferior half of L3 was fixed. An exploratory technique was used to simulate dynamic compression of the FSU using 34 sets of hyperelastic material constants randomly selected using an optimal Latin hypercube algorithm and a set of material constants derived from quasi-static experiments. Selection or rejection of the sets of material constants was based on compressive stiffness and failure parameters criteria measured experimentally. The two simulations performed with calibrated hyperelastic constants resulted in nonlinear load-displacement curves with compressive stiffness (7335 and 7079 N/mm), load (12,488 and 12,473 N), displacement (1.95 and 2.09 mm) and energy at failure (13.5 and 14.7 J) in agreement with experimental results (6551 ± 2017 N/mm, 12,411 ± 829 N, 2.1 ± 0.2 mm and 13.0 ± 1.5 J respectively). The fracture pattern and location also agreed with experimental results. The simulation performed with
Biomechanical Properties of In Vivo Human Skin From Dynamic Optical Coherence Elastography
Liang, Xing
2013-01-01
Dynamic optical coherence elastography is used to determine in vivo skin biomechanical properties based on mechanical surface wave propagation. Quantitative Young’s moduli are measured on human skin from different sites, orientations, and frequencies. Skin thicknesses, including measurements from different layers, are also measured simultaneously. Experimental results show significant differences among measurements from different skin sites, between directions parallel and orthogonal to Langer’s lines, and under different skin hydration states. Results also suggest surface waves with different driving frequencies represent skin biomechanical properties from different layers in depth. With features such as micrometer-scale resolution, noninvasive imaging, and real-time processing from the optical coherence tomography technology, this optical measurement technique has great potential for measuring skin biomechanical properties in dermatology. PMID:19822464
Mechanical properties of stanene under uniaxial and biaxial loading: A molecular dynamics study
Mojumder, Satyajit; Amin, Abdullah Al; Islam, Md Mahbubul
2015-09-28
Stanene, a graphene like two dimensional honeycomb structure of tin has attractive features in electronics application. In this study, we performed molecular dynamics simulations using modified embedded atom method potential to investigate mechanical properties of stanene. We studied the effect of temperature and strain rate on mechanical properties of α-stanene for both uniaxial and biaxial loading conditions. Our study suggests that with the increasing temperature, both the fracture strength and strain of the stanene decrease. Uniaxial loading in zigzag direction shows higher fracture strength and strain compared to the armchair direction, while no noticeable variation in the mechanical properties is observed for biaxial loading. We also found at a higher loading rate, material exhibits higher fracture strength and strain. These results will aid further investigation of stanene as a potential nano-electronics substitute.
Improved dynamic properties of natural rubber filled with irradiation-modified carbon black
NASA Astrophysics Data System (ADS)
Wu, Yongpeng; Wen, Shipeng; Shen, Jing; Jiang, Jian; Hu, Shui; Zhang, Liqun; Liu, Li
2015-06-01
In this work, carbon black particles (CBs) were modified by high-energy electron beam (EB) irradiation at different doses. The influence of EB irradiation on the surface and particle size of CBs was investigated. Then, the CBs were compounded with natural rubber (NR), and the mechanical properties and dynamic properties of CBs/NR composite were further researched. The results showed that the irradiated CBs had more oxygen-containing groups and smaller particle sizes than original CBs. After irradiation, the content of bound rubber around the irradiated CBs increased, and the mechanical properties of CBs/NR composite were improved. Most importantly, NR filled with irradiated CBs has lower abrasion, higher wet skid resistance, and lower rolling resistance than NR filled with untreated CBs.
Li, Pan; Fan, Weiliu; Li, Yanlu; Sun, Honggang; Cheng, Xiufeng; Zhao, Xian; Jiang, Minhua
2010-08-01
First-principles calculations of the electronic, optical properties and lattice dynamics of tantalum oxynitride are performed with the density functional theory plane-wave pseudopotential method. The analysis of the electronic structure shows a covalent nature in Ta-N bonds and Ta-O bonds. The hybridization of anion 2p and Ta 5d states results in enhanced dispersion of the valence band, raising the top of the valence band and leading to the visible-light response in TaON. It has a high dielectric constant, and the anisotropy is displayed obviously in the lower energy region. Our calculation indicated that TaON has excellent dielectric properties along [010] direction. Various optical properties, including the reflectivity, absorption coefficient, refractive index, and the energy-loss spectrum are derived from the complex dielectric function. We also present phonon dispersion relation, zone-center optical mode frequency, density of phonon states, and some thermodynamic properties. The experimental IR modes (B(u) at 808 cm(-1) and A(u) at 863 cm(-1)) are reproduced well and assigned to a combination of stretching and bending vibrations for the Ta-N bond and Ta-O bond. The thermodynamic properties of TaON, such as heat capacity and Debye temperature, which were important parameters for the measurement of crystal physical properties, were first given for reference. Our investigations provide useful information for the potential application of this material.
Knudstrup, Scott; Zochowski, Michal; Booth, Victoria
2016-05-01
The characteristics of neural network activity depend on intrinsic neural properties and synaptic connectivity in the network. In brain networks, both of these properties are critically affected by the type and levels of neuromodulators present. The expression of many of the most powerful neuromodulators, including acetylcholine (ACh), varies tonically and phasically with behavioural state, leading to dynamic, heterogeneous changes in intrinsic neural properties and synaptic connectivity properties. Namely, ACh significantly alters neural firing properties as measured by the phase response curve in a manner that has been shown to alter the propensity for network synchronization. The aim of this simulation study was to build an understanding of how heterogeneity in cholinergic modulation of neural firing properties and heterogeneity in synaptic connectivity affect the initiation and maintenance of synchronous network bursting in excitatory networks. We show that cells that display different levels of ACh modulation have differential roles in generating network activity: weakly modulated cells are necessary for burst initiation and provide synchronizing drive to the rest of the network, whereas strongly modulated cells provide the overall activity level necessary to sustain burst firing. By applying several quantitative measures of network activity, we further show that the existence of network bursting and its characteristics, such as burst duration and intraburst synchrony, are dependent on the fraction of cell types providing the synaptic connections in the network. These results suggest mechanisms underlying ACh modulation of brain oscillations and the modulation of seizure activity during sleep states.
Knudstrup, Scott; Zochowski, Michal; Booth, Victoria
2016-01-01
The characteristics of neural network activity depend on intrinsic neural properties and synaptic connectivity in the network. In brain networks, both of these properties are critically affected by the type and levels of neuromodulators present. The expression of many of the most powerful neuromodulators, including acetylcholine (ACh), varies tonically and phasically with behavioural state, leading to dynamic, heterogeneous changes in intrinsic neural properties and synaptic connectivity properties. Namely, ACh significantly alters neural firing properties as measured by the phase response curve in a manner that has been shown to alter the propensity for network synchronization. The aim of this simulation study was to build an understanding of how heterogeneity in cholinergic modulation of neural firing properties and heterogeneity in synaptic connectivity affect the initiation and maintenance of synchronous network bursting in excitatory networks. We show that cells that display different levels of ACh modulation have differential roles in generating network activity: weakly modulated cells are necessary for burst initiation and provide synchronizing drive to the rest of the network, whereas strongly modulated cells provide the overall activity level necessary to sustain burst firing. By applying several quantitative measures of network activity, we further show that the existence of network bursting and its characteristics, such as burst duration and intraburst synchrony, are dependent on the fraction of cell types providing the synaptic connections in the network. These results suggest mechanisms underlying ACh modulation of brain oscillations and the modulation of seizure activity during sleep states. PMID:26869313
Origin of magnetism and quasiparticles properties in Cr-doped TiO2.
Da Pieve, F; Di Matteo, S; Rangel, T; Giantomassi, M; Lamoen, D; Rignanese, G-M; Gonze, X
2013-03-29
Combining the local spin density approximation (LSDA)+U and an analysis of superexchange interactions beyond density functional theory, we describe the magnetic ground state of Cr-doped TiO2, an intensively studied and debated dilute magnetic oxide. In parallel, we correct our LSDA+U (+ superexchange) ground state through GW corrections (GW@LSDA+U) that reproduce the position of the impurity states and the band gaps in satisfying agreement with experiments. Because of the different topological coordinations of Cr-Cr bonds in the ground states of rutile and anatase, superexchange interactions induce either ferromagnetic or antiferromagnetic couplings of Cr ions. In Cr-doped anatase, this interaction leads to a new mechanism which stabilizes a (nonrobust) ferromagnetic ground state, in keeping with experimental evidence, without the need to invoke F-center exchange. The interplay between structural defects and vacancies in contributing to the superexchange is also unveiled.
NASA Astrophysics Data System (ADS)
Ghatee, Mohammad Hadi; Zolghadr, Amin Reza; Moosavi, Fatemeh; Ansari, Younes
2012-03-01
Bulk and surface properties of the ionic liquids 1-alkyl-3-methyl-imidazolium iodides ([Cnmim]I) were simulated by classical molecular dynamics using all atom non-polarizable force field (n = 4, butyl; 6, hexyl; 8, octyl). The structure of ionic liquids were initially optimized by density functional theory and atomic charges obtained by CHELPG method. Reduction of partial atomic charges (by 20% for simulation of density and surface tension, and by 10% for viscosity) found to improve the accuracy, while a non-polarizable force field was applied. Additionally, the simulation ensembles approach the equilibrium faster when the charge reduction is applied. By these refined force field parameters, simulated surface tensions in the range of 323-393 k are quite in agreement with the experiments. Simulation of temperature dependent surface tension of [C4mim]I well beyond room temperature (up to 700 K) permits prediction of the critical temperature in agreement with that predicted from experimental surface tension data. Simulated densities in the range of 298-450 K for the three ionic liquids are within 0.8% of the experimental data. Structural properties for [C4mim]I were found to be in agreement with the results of Car-Parrinello molecular dynamics simulation we performed, which indicates a rather well-structured cation-anion interaction and occurs essentially through the imidazolium ring cation. Diffusion coefficient changes with alkyl chain length in the order of [C8mim]I > [C6mim]I > [C4mim]I for the cation and the anion. Formation of a dense domain in subsurface region is quite evident, and progressively becomes denser as the alkyl chain length increases. Bivariate orientational analysis was used to determine the average orientation of molecule in ionic liquids surface, subsurface, and bulk regions. Dynamic bisector-wise and side-wise movement of the imodazolium ring cation in the surface region can be deduced from the bivariate maps. Atom-atom density profile and
Demontis, Pierfranco; Gulín-González, Jorge; Jobic, Hervé; Masia, Marco; Sale, Roberto; Suffritti, Giuseppe B
2008-08-01
Water nanoclusters confined to zeolitic cavities have been extensively investigated by various experimental techniques. We report a series of molecular dynamics simulations at different temperatures and for water nanoclusters of different sizes in order to attempt an atomistic interpretation of the properties of these systems. The cavities of zeolite NaA are spherical in shape and about 1 nm in diameter and can host nanoclusters of water containing nearly up to 24 water molecules. A modified interaction potential, yielding a better reproduction of experimental hydration energy and water diffusivity across a number of different zeolites, is proposed. Molecular dynamics simulations reproduce the known experimental structural features obtained by X-ray diffraction. Variations of simulated vibrational IR and IINS spectra with temperature and size of nanoclusters are in good agreement with experiment. The simulated water nanoclusters in zeolite NaA are found to be too small to crystallize and, at low temperature, behave as amorphous ice, in agreement with recent experimental results for similar water nanoclusters in reverse micelles.
Ab initio quasiparticle band structure of ABA and ABC-stacked graphene trilayers
NASA Astrophysics Data System (ADS)
Menezes, Marcos G.; Capaz, Rodrigo B.; Louie, Steven G.
2014-01-01
We obtain the quasiparticle band structure of ABA and ABC-stacked graphene trilayers through ab initio density-functional theory (DFT) and many-body quasiparticle calculations within the GW approximation. To interpret our results, we fit the DFT and GW π bands to a low-energy tight-binding model, which is found to reproduce very well the observed features near the K point. The values of the extracted hopping parameters are reported and compared with available theoretical and experimental data. For both stackings, the self-energy corrections lead to a renormalization of the Fermi velocity, an effect also observed in previous calculations on monolayer graphene. They also increase the separation between the higher-energy bands, which is proportional to the nearest-neighbor interlayer hopping parameter γ1. Both features are brought to closer agreement with experiment through the self-energy corrections. Finally, other effects, such as trigonal warping, electron-hole asymmetry, and energy gaps, are discussed in terms of the associated parameters.
Theory of neutron scattering from thermally excited quasiparticles in superfluid 4He
NASA Astrophysics Data System (ADS)
Griffin, A.; Talbot, E.
1981-11-01
We present the first detailed theoretical study of the inelastic neutron scattering contribution Sth(Q-->,ω) from thermally excited quasiparticles in superfluid 4He, with emphasis on the low-Q collisionless limit. In the temperature region where rotons are the dominant excitation, our results for Sth(Q-->,ω) scale with Landau's normal fluid density. We argue that Sth(Q-->,ω) is the origin of the broad temperature-dependent continuum which Woods and Svensson (1978) have observed at temperatures above about 1.7 K. Our specific model calculations of Sth(Q-->,ω) are based on evaluating the regular part of the longitudinal momentum current-current correlation function within the Bogoliubov approximation, but the experimental quasiparticle (roton) spectrum is used in our numerical calculations. Our expression satisfies the normal fluid f-sum rule in the long-wavelength collisionless limit and is in essential agreement with the general picture suggested by Pines and Nozières in 1964. Our present theory involves several approximations which probably limit its validity to Q<~0.5 Å-1. Some generalizations to deal with the larger values of Q studied by Woods and Svensson are briefly discussed.
NASA Astrophysics Data System (ADS)
Tang, Ho-Kin; Leaw, Jia Ning; Rodrigues, J. N. B.; Sengupta, P.; Assaad, F. F.; Adam, S.
In this work, we study the effects of realistic Coulomb interactions in graphene using a projective quantum Monte Carlo simulation of electrons at half-filing on a honeycomb lattice. We compute the quasiparticle residue, the renormalized Fermi velocity and the antiferromagnetic order parameter as a function of both the long-range and short-range components of the Coulomb potential. We find that the Mott insulator transition is determined mostly by the short-range interaction and is consistent with the Gross-Neveu-Yukawa critical theory. Far from the critical point and in the semi-metallic regime, we find that the Fermi-velocity and quasiparticle residue are influenced by the long-range tail of the Coulomb potential, and for very small interaction strength are consistent with predictions of first order perturbation theory. For experimentally relevant and stronger values of the long-range interaction, our numerical data contradicts prediction from both perturbation theory and the renormalization group approaches. This work was supported by Singapore National Research Foundation (NRF-NRFF2012-01 and CA2DM mid-size Centre), Singapore Ministry of Education(Yale-NUS College R-607-265-01312 and MOE2014-T2-2-112), and DFG Grant No. AS120/9-1.
Quasiparticle cascade amplifier based on strong electron cooling of normal metal traps
NASA Astrophysics Data System (ADS)
Kuzmin, L.
2002-08-01
A novel concept of the quasiparticle amplifier based on the trapping of nonequilibrium quasiparticles, strong direct electron cooling, and the cascade principle of amplification has been suggested. The amplifier can be useful for the normal metal hot-electron bolometers (NHEB) with SIN tunnel junctions and similar devices. In the suggested concept, the second stage is working in a regime of strong direct electron cooling whereby all released energy is removed from the trap by the second tunnel junction. In this case, one can maintain the temperature of the trap near a base level while keeping a high coefficient of amplification. Another important feature of the proposed amplifier is adding the stimulated current I2 to the main measurement current I1 to increase amplification. In this regime, the coefficient of amplification will be greater than unity in any case. The junctions T1 and T2 (of a different area) work in opposite directions with the same voltage near Δ that can be realized only in voltage-biased mode. The principle of cascade amplification can be extended further for a third stage (and so on) with the same adding amplified currents from junctions of increased area. The cascade principle with the same voltage bias for all junctions gives an opportunity to realize an amplifier without an additional power supply and additional wires. This feature can be extremely important for the realization of the multi-pixel arrays of the sensors.
NASA Astrophysics Data System (ADS)
Minasyan, V. N.; Samoilov, V. N.
2011-01-01
We argue the existence of fundamental particles in nature, neutral Light-Particles with spin 1, and rest mass m=1.8ṡ10me, in addition to electrons, neutrons and protons. We call these particles Light Bosons because they create the electromagnetic field which represents Planck's gas of massless photons together with a gas of Light-Particles in the condensate. In this respect, the condensed Light-Particles, having no magnetic field, represent the constant electric field. In this context, we predict an existence of polariton-plasmon Bose-quasiparticles with effective masses ml≈10me and mr=0.5me, which are induced by interaction of the plasmon field and the resonance Frölich-Schafroth charged bosons with electromagnetic wave in metal. Also, we prove that the enhancement optical transmission into nanoholes in metal films and Surface Enhanced Raman Spectroscopy are provided by a new resonance-polariton Bose-quasiparticles but not model of surface plasmon-polariton. In this Letter, the quantization Fresnel's equations is presented which confirms that Light-Particles in the condensate are concentrated near on the wall of grooves in metallic grating and, in turn, represent as the constant electric field which provides the launching of the surface Frölich-Schafroth bosons on the surface metal holes.
Quasiparticle band structure of infinite hydrogen fluoride and hydrogen chloride chains
NASA Astrophysics Data System (ADS)
Buth, Christian
2006-10-01
We study the quasiparticle band structure of isolated, infinite (HF)∞ and (HCl)∞ bent (zigzag) chains and examine the effect of the crystal field on the energy levels of the constituent monomers. The chains are one of the simplest but realistic models of the corresponding three-dimensional crystalline solids. To describe the isolated monomers and the chains, we set out from the Hartree-Fock approximation, harnessing the advanced Green's function methods local molecular orbital algebraic diagrammatic construction (ADC) scheme and local crystal orbital ADC (CO-ADC) in a strict second order approximation, ADC(2,2) and CO-ADC(2,2), respectively, to account for electron correlations. The configuration space of the periodic correlation calculations is found to converge rapidly only requiring nearest-neighbor contributions to be regarded. Although electron correlations cause a pronounced shift of the quasiparticle band structure of the chains with respect to the Hartree-Fock result, the bandwidth essentially remains unaltered in contrast to, e.g., covalently bound compounds.
MAPPING OF RESERVOIR PROPERTIES AND FACIES THROUGH INTEGRATION OF STATIC AND DYNAMIC DATA
Albert C. Reynolds; Dean S. Oliver; Fengjun Zhang; Yannong Dong; Jan Arild Skjervheim; Ning Liu
2003-01-01
Knowledge of the distribution of permeability and porosity in a reservoir is necessary for the prediction of future oil production, estimation of the location of bypassed oil, and optimization of reservoir management. But while the volume of data that can potentially provide information on reservoir architecture and fluid distributions has increased enormously in the past decade, it is not yet possible to make use of all the available data in an integrated fashion. While it is relatively easy to generate plausible reservoir models that honor static data such as core, log, and seismic data, it is far more difficult to generate plausible reservoir models that honor dynamic data such as transient pressures, saturations, and flow rates. As a result, the uncertainty in reservoir properties is higher than it could be and reservoir management can not be optimized. The goal of this project is to develop computationally efficient automatic history matching techniques for generating geologically plausible reservoir models which honor both static and dynamic data. Solution of this problem is necessary for the quantification of uncertainty in future reservoir performance predictions and for the optimization of reservoir management. Facies (defined here as regions of relatively uniform petrophysical properties) are common features of all reservoirs. Because the flow properties of the various facies can vary greatly, knowledge of the location of facies boundaries is of utmost importance for the prediction of reservoir performance and for the optimization of reservoir management. When the boundaries between facies are fairly well known, but flow properties are poorly known, the average properties for all facies can be determined using traditional techniques. Traditional history matching honors dynamic data by adjusting petrophysical properties in large areas, but in the process of adjusting the reservoir model ignores the static data and often results in implausible reservoir
NASA Astrophysics Data System (ADS)
Lischner, Johannes; Bazhirov, Timur; MacDonald, Allan H.; Cohen, Marvin L.; Louie, Steven G.
2014-02-01
We present first-principles calculations for quasiparticle excitations in sodium and lithium, including the effects of charge and spin fluctuations. We employ the Overhauser-Kukkonen form for the electron self-energy arising from spin fluctuations and demonstrate that the coupling of electrons to spin fluctuations gives an important contribution to the quasiparticle lifetime but does not significantly reduce the occupied bandwidth. Including correlation effects beyond the random-phase approximation in the screening from charge fluctuations yields good agreement with experiment.
Modeling and dynamic properties of dual-chamber solid and liquid mixture vibration isolator
NASA Astrophysics Data System (ADS)
Li, F. S.; Chen, Q.; Zhou, J. H.
2016-07-01
The dual-chamber solid and liquid mixture (SALiM) vibration isolator, mainly proposed for vibration isolation of heavy machines with low frequency, consists of four principle parts: SALiM working media including elastic elements and incompressible oil, multi-layers bellows container, rigid reservoir and the oil tube connecting the two vessels. The isolation system under study is governed by a two-degrees-of-freedom (2-DOF) nonlinear equation including quadratic damping. Simplifying the nonlinear damping into viscous damping, the equivalent stiffness and damping model is derived from the equation for the response amplitude. Theoretical analysis and numerical simulation reveal that the isolator's stiffness and damping have multiple properties with different parameters, among which the effects of exciting frequency, vibrating amplitude, quadratic damping coefficient and equivalent stiffness of the two chambers on the isolator's dynamics are discussed in depth. Based on the boundary characteristics of stiffness and damping and the main causes for stiffness hardening effect, improvement strategies are proposed to obtain better dynamic properties. At last, experiments were implemented and the test results were generally consistent with the theoretical ones, which verified the reliability of the nonlinear dynamic model.
Farver, Suzanne; Smith, Adam N; Mills, Frank D; Egri, Adam G; Long, Joanna R
2015-01-01
Pulmonary surfactant (PS) is characterized by a highly conserved lipid composition and the formation of unique multilamellar structures within the lung. An unusually high concentration of DPPC is a hallmark of PS and is critical to the formation of a high surface area, stable air/water interface; the unusual lipid polymorphisms observed in PS are dependent on surfactant proteins, particularly lung surfactant protein B (SP-B). The molecular mechanisms of lipid trafficking and assembly in PS remain largely uncharacterized. Using (2)H and (31)P NMR, we characterize the dynamics and polymorphisms of the major lipid species in native PS and synthetic lipid mixtures as a function of SP-B1-25 addition. Our findings point to increased dynamics and a departure from a lamellar behavior for DPPC on addition of the peptide, consistent with our observations of DPPC phase separation in native surfactant. The monounsaturated lipids POPC, POPG and POPE remain in a lamellar phase and are less affected than DPPC by surfactant peptide addition. Additionally, we demonstrate that the properties of a native PS can be successfully mimicked by using a fully synthetic lipid mixture allowing the efficient evaluation of peptidomimetics under development for PS replacement therapies via NMR spectroscopy. The specificity of the dynamic changes in DPPC relative to POPC suggests the importance of tuning partitioning properties in successful peptidomimetic design.
Boker, Steven M
2002-07-01
A little over three hundred years ago Sir Isaac Newton wrote of a simple set of relations that could be used to predict the motions of objects relative to one another. The main advantage of this insight was that the relationship between the movements of the planets and stars could be predicted much more simply than with the accurate, but cumbersome Ptolemaic calculations. But perhaps the most important consequence of the acceptance of Newton's insight was that intrinsic properties such as mass could be distinguished from measurements such as weight. The success of Newtonian mechanics led directly to the widespread use of parameters such as force, relative speed, and momentum as a way of understanding the dynamics of moving objects. A similar revolution in thinking appears to be underway in the behavioral sciences. It is likely that intensive longitudinal measurement coupled with dynamical systems analyses will lead to simplified but powerful models of the evolution of psychological processes. In this case, it is reasonable to expect that a set of intrinsic psychological properties may be able to be extracted from the parameters of successful dynamical systems models. The purpose of this article is to issue an invitation to the hunt, to provide a tentative map as to where the game might likely be found, and blow a call on the hunting horn.