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Sample records for dynamical quasiparticles properties

  1. Quasiparticle properties in graphene

    NASA Astrophysics Data System (ADS)

    Hwang, Euyheon

    2012-02-01

    The quasiparticle properties in both single layer and bilayer graphene are presented. We study the electron self-energy as well as the quasiparticle spectral function in graphene, taking into account electron-electron interaction in the leading order dynamically screened Coulomb coupling and electron-impurity interaction associated with quenched disorder. Our calculation of the self-energy provides the basis for calculating all one-electron properties of graphene. We provide analytical and numerical results for quasiparticle renormalization in graphene. Comparison with existing angle-resolved photoemission spectroscopy measurements shows broad qualitative and semiquantitative agreement between theory and experiment, for both the momentum-distribution and energy-distribution curves in the measured spectra. We also present the inelastic quasiparticle scattering rate and the carrier mean free path for energetic hot electrons as a function of carrier energy, density, and temperature, including both electron-electron and electron-phonon interactions. Our results are directly applicable to device structures where ballistic transport is relevant with inelastic scattering dominating over elastic scattering.[4pt] S. Das Sarma, S. Adam, E. H. Hwang, and E. Rossi, Rev. Mod. Phys. 83, 407 (2011). [0pt] E. H. Hwang, Ben Yu-Kuang Hu, and S. Das Sarma Phys. Rev. B 76, 115434 (2007). [0pt] E. H. Hwang and S. Das Sarma Phys. Rev. B 77, 081412 (2008). [0pt] Rajdeep Sensarma, E. H. Hwang, and S. Das Sarma, Phys. Rev. B 84, 041408(R) (2011).

  2. Optical properties of solids within the independent-quasiparticle approximation: Dynamical effects

    NASA Astrophysics Data System (ADS)

    del Sole, R.; Girlanda, Raffaello

    1996-11-01

    The independent-quasiparticle approximation to calculating the optical properties of solids is extended to account for dynamical effects, namely, the energy dependence of the GW self-energy. We use a simple but realistic model of such energy dependence. We find that the inclusion of dynamical effects reduces considerably the calculated absorption spectrum and makes the agreement with experiment worse.

  3. Quasiparticle dynamics in graphene

    NASA Astrophysics Data System (ADS)

    Bostwick, Aaron; Ohta, Taisuke; Seyller, Thomas; Horn, Karsten; Rotenberg, Eli

    2007-01-01

    The effectively massless, relativistic behaviour of graphene's charge carriers-known as Dirac fermions-is a result of its unique electronic structure, characterized by conical valence and conduction bands that meet at a single point in momentum space (at the Dirac crossing energy). The study of many-body interactions amongst the charge carriers in graphene and related systems such as carbon nanotubes, fullerenes and graphite is of interest owing to their contribution to superconductivity and other exotic ground states in these systems. Here we show, using angle-resolved photoemission spectroscopy, that electron-plasmon coupling plays an unusually strong role in renormalizing the bands around the Dirac crossing energy-analogous to mass renormalization by electron-boson coupling in ordinary metals. Our results show that electron-electron, electron-plasmon and electron-phonon coupling must be considered on an equal footing in attempts to understand the dynamics of quasiparticles in graphene and related systems.

  4. Quasiparticle properties of Ge(111)-2 times 1 surface

    SciTech Connect

    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.

  5. Features of the Generalized Dynamics of Quasiparticles in Graphene

    NASA Astrophysics Data System (ADS)

    Suprun, Anatol D.; Shmeleva, Liudmyla V.

    2017-03-01

    The general dynamic properties of the electron, as quasiparticle in conduction band of graphene, were analyzed. It is shown that in graphene, these properties essentially differ from similar base properties for crystals with a simple lattice, despite insignificant, on the first sight, difference of dispersion law ɛ( p). Primarily, crystals with an elementary cell of arbitrary complexity of structure were considered. The obtained general relations were applied further to graphene. Herewith two-dimensional lattice of graphene has been considered as consisting of elementary cells with two atoms. Typically, graphene is considered as crystals consisting of two simple nested sublattices. It has been shown that both considerations lead to the analogous basic results. On the basis of obtained wave Hamiltonian, all the dynamic characteristics of the injected electron, considered as a quasiparticle, were found: speed, tensor of effective dynamic mass, and wave Lagrangian. Also, for some physically actual situations, the dynamic characteristics of an alternative description have been found: a mechanical momentum p m , mechanical Hamiltonian, and mechanical Lagrangian. For these situations, a generalized Louis de Broglie relationship between mechanical p m and wave p momenta was found also.

  6. The spectral function and quasiparticle dynamics of graphene thin films

    NASA Astrophysics Data System (ADS)

    Rotenberg, Eli

    2007-03-01

    Graphene, a single layer of carbon atoms arranged in a simple honeycomb lattice, is the building block of graphite, fullerenes, and carbon nanotubes and has fascinating electronic properties deriving from the effectively massless, relativistic behavior of its charge carriers. The study of many-body interactions among these carriers is of interest owing to their contribution to superconductivity in these systems. I will report synthesis of graphene thin films (1-4 layers) grown on SiC and the evolution of their band structure using angle-resolved photoemission spectroscopy (ARPES). We determined the spectral function for graphene as a function of doping, which encodes the many-body interactions among the quasiparticles in the system---namely the charge and vibrational excitations. Our measurements show that the bands around the Dirac crossing point are heavily renormalized by electron-electron, electron-plasmon, and electron-phonon coupling, showing that these interactions must be considered on an equal footing in attempts to understand the quasiparticle dynamics in graphene and related systems. At very high doping (comparable to graphite intercalation compounds (GICs)) renormalization of the carrier mass near EF becomes significant for electrons moving in certain directions, supporting the importance of electron-phonon coupling in superconductivity in GICs.

  7. Non-Equilibrium Superconductivity and Quasiparticle Dynamics in YBaCuO

    SciTech Connect

    Siders, J.L.W.; Jacobs, R.N.; Siders, C.W.; Trugman, S.A.; Taylor, A.J.

    1999-05-21

    The authors use optical pump, coherent terahertz probe spectroscopy to transiently excite nonequilibrium populations of quasiparticles in YBa{sub 2}Cu{sub 3}O{sub 7.{delta}} and monitor, with picosecond resolution, the superfluid and quasiparticle dynamics.

  8. Physical dynamics of quasi-particles in nonlinear wave equations

    NASA Astrophysics Data System (ADS)

    Christov, Ivan; Christov, C. I.

    2008-02-01

    By treating the centers of solitons as point particles and studying their discrete dynamics, we demonstrate a new approach to the quantization of the soliton solutions of the sine-Gordon equation, one of the first model nonlinear field equations. In particular, we show that a linear superposition of the non-interacting shapes of two solitons offers a qualitative (and to a good approximation quantitative) description of the true two-soliton solution, provided that the trajectories of the centers of the superimposed solitons are considered unknown. Via variational calculus, we establish that the dynamics of the quasi-particles obey a pseudo-Newtonian law, which includes cross-mass terms. The successful identification of the governing equations of the (discrete) quasi-particles from the (continuous) field equation shows that the proposed approach provides a basis for the passage from the continuous to a discrete description of the field.

  9. Pump probe spectroscopy of quasiparticle dynamics in cuprate superconductors

    SciTech Connect

    Segre, Gino P.

    2001-01-01

    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.

  10. ARPES Studies of Cuprate Fermiology: Superconductivity, Pseudogap and Quasiparticle Dynamics

    SciTech Connect

    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.

  11. Quasiparticle band structures and optical properties of magnesium fluoride.

    PubMed

    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.

  12. 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.

  13. Quasiparticle dynamics in reshaped helical Dirac cone of topological insulators.

    PubMed

    Miao, Lin; Wang, Z F; Ming, Wenmei; Yao, Meng-Yu; Wang, Meixiao; Yang, Fang; Song, Y R; Zhu, Fengfeng; Fedorov, Alexei V; Sun, Z; Gao, C L; Liu, Canhua; Xue, Qi-Kun; Liu, Chao-Xing; Liu, Feng; Qian, Dong; Jia, Jin-Feng

    2013-02-19

    Topological insulators and graphene present two unique classes of materials, which are characterized by spin-polarized (helical) and nonpolarized Dirac cone band structures, respectively. The importance of many-body interactions that renormalize the linear bands near Dirac point in graphene has been well recognized and attracted much recent attention. However, renormalization of the helical Dirac point has not been observed in topological insulators. Here, we report the experimental observation of the renormalized quasiparticle spectrum with a skewed Dirac cone in a single Bi bilayer grown on Bi(2)Te(3) substrate from angle-resolved photoemission spectroscopy. First-principles band calculations indicate that the quasiparticle spectra are likely associated with the hybridization between the extrinsic substrate-induced Dirac states of Bi bilayer and the intrinsic surface Dirac states of Bi(2)Te(3) film at close energy proximity. Without such hybridization, only single-particle Dirac spectra are observed in a single Bi bilayer grown on Bi(2)Se(3), where the extrinsic Dirac states Bi bilayer and the intrinsic Dirac states of Bi(2)Se(3) are well separated in energy. The possible origins of many-body interactions are discussed. Our findings provide a means to manipulate topological surface states.

  14. Quasiparticle dynamics in reshaped helical Dirac cone of topological insulators

    PubMed Central

    Miao, Lin; Wang, Z. F.; Ming, Wenmei; Yao, Meng-Yu; Wang, Meixiao; Yang, Fang; Song, Y. R.; Zhu, Fengfeng; Fedorov, Alexei V.; Sun, Z.; Gao, C. L.; Liu, Canhua; Xue, Qi-Kun; Liu, Chao-Xing; Liu, Feng; Qian, Dong; Jia, Jin-Feng

    2013-01-01

    Topological insulators and graphene present two unique classes of materials, which are characterized by spin-polarized (helical) and nonpolarized Dirac cone band structures, respectively. The importance of many-body interactions that renormalize the linear bands near Dirac point in graphene has been well recognized and attracted much recent attention. However, renormalization of the helical Dirac point has not been observed in topological insulators. Here, we report the experimental observation of the renormalized quasiparticle spectrum with a skewed Dirac cone in a single Bi bilayer grown on Bi2Te3 substrate from angle-resolved photoemission spectroscopy. First-principles band calculations indicate that the quasiparticle spectra are likely associated with the hybridization between the extrinsic substrate-induced Dirac states of Bi bilayer and the intrinsic surface Dirac states of Bi2Te3 film at close energy proximity. Without such hybridization, only single-particle Dirac spectra are observed in a single Bi bilayer grown on Bi2Se3, where the extrinsic Dirac states Bi bilayer and the intrinsic Dirac states of Bi2Se3 are well separated in energy. The possible origins of many-body interactions are discussed. Our findings provide a means to manipulate topological surface states. PMID:23382185

  15. 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.

  16. Inflationary Quasiparticle Creation and Thermalization Dynamics in Coupled Bose-Einstein Condensates.

    PubMed

    Posazhennikova, Anna; Trujillo-Martinez, Mauricio; Kroha, Johann

    2016-06-03

    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.

  17. Quasiparticle dynamics in YBCO and YBCO/LSMO Using Femtosecond Optical Pulses

    NASA Astrophysics Data System (ADS)

    Lee, J.; Talbayev, D.; Xiong, J.; Zhu, J.; Jia, Q.; Taylor, A. J.; Prasankumar, R. P.

    2012-02-01

    The properties of various complex oxide systems, such as multiferroics, high-Tc superconductors and colossal magnetoresistance manganites, have been extensively studied for the past ˜25 years. In particular, the interplay between superconductivity (SC) and ferromagnetism (FM) is interesting from both academic and applied viewpoints. we have temporally resolved quasiparticle dynamics in multilayered films composed of the high-temperature superconductor YBCO and the ferromagnetic manganite LaSrMnO3 (LSMO) by performing temperature-dependent UOS experiments. In YBCO alone, we observed two distinct decay relaxation channels that have previously been related to the pseudogap and superconducting gaps and can be explained with the phenomenological Rothwarf-Taylor (RT) model. However, the fast sub-picosecond relaxation related to the pseudogap was not observed in our YBCO/LSMO heterostructures, possibly due to the influence of FM order These first UOS experiments on SC/FM heterostructures demonstrate the ability of UOS to quantify the influence of ferromagnetism on superconductivity through time domain measurements.

  18. Beyond the quasi-particle: stochastic domain wall dynamics in soft ferromagnetic nanowires

    NASA Astrophysics Data System (ADS)

    Hayward, T. J.; Omari, K. A.

    2017-03-01

    We study the physical origins of stochastic domain wall pinning in soft ferromagnetic nanowires using focused magneto-optic Kerr effect measurements and dynamic micromagnetic simulations. Our results illustrate the ubiquitous nature of these effects in Ni80Fe20 nanowires, and show that they are not only a result of the magnetisation history of the system (i.e. the magnetisation structure of the injected domain walls), and the onset of non-linear propagation dynamics above the Walker breakdown field, but also a complex interplay between the two. We show that this means that, while micromagnetics can be used to make qualitative predictions of the behaviour of domain walls at defect sites, making quantitative predictions is much more challenging. Together, our results reinforce the view that even in these simple pseudo-one dimensional nanomagnets, domain walls must be considered as complex, dynamically evolving objects rather than simple quasi-particles.

  19. Measurements of Quasiparticle Tunneling Dynamics in a Band-Gap-Engineered Transmon Qubit

    NASA Astrophysics Data System (ADS)

    Sun, L.; DiCarlo, L.; Reed, M. D.; Catelani, G.; Bishop, Lev S.; Schuster, D. I.; Johnson, B. R.; Yang, Ge A.; Frunzio, L.; Glazman, L.; Devoret, M. H.; Schoelkopf, R. J.

    2012-06-01

    We have engineered the band gap profile of transmon qubits by combining oxygen-doped Al for tunnel junction electrodes and clean Al as quasiparticle traps to investigate energy relaxation due to quasiparticle tunneling. The relaxation time T1 of the qubits is shown to be insensitive to this band gap engineering. Operating at relatively low-EJ/EC makes the transmon transition frequency distinctly dependent on the charge parity, allowing us to detect the quasiparticles tunneling across the qubit junction. Quasiparticle kinetics have been studied by monitoring the frequency switching due to even-odd parity change in real time. It shows the switching time is faster than 10μs, indicating quasiparticle-induced relaxation has to be reduced to achieve T1 much longer than 100μs.

  20. Measurements of quasiparticle tunneling dynamics in a band-gap-engineered transmon qubit.

    PubMed

    Sun, L; DiCarlo, L; Reed, M D; Catelani, G; Bishop, Lev S; Schuster, D I; Johnson, B R; Yang, Ge A; Frunzio, L; Glazman, L; Devoret, M H; Schoelkopf, R J

    2012-06-08

    We have engineered the band gap profile of transmon qubits by combining oxygen-doped Al for tunnel junction electrodes and clean Al as quasiparticle traps to investigate energy relaxation due to quasiparticle tunneling. The relaxation time T1 of the qubits is shown to be insensitive to this band gap engineering. Operating at relatively low-E(J)/E(C) makes the transmon transition frequency distinctly dependent on the charge parity, allowing us to detect the quasiparticles tunneling across the qubit junction. Quasiparticle kinetics have been studied by monitoring the frequency switching due to even-odd parity change in real time. It shows the switching time is faster than 10  μs, indicating quasiparticle-induced relaxation has to be reduced to achieve T1 much longer than 100  μs.

  1. Characterizing featureless Mott insulating state by quasiparticle interference: A dynamical mean field theory view

    NASA Astrophysics Data System (ADS)

    Mukherjee, Shantanu; Lee, Wei-Cheng

    2015-12-01

    The quasiparticle interferences (QPIs) of the featureless Mott insulators are investigated by a T -matrix formalism implemented with the dynamical mean field theory (T -DMFT). In the Mott insulating state, due to the singularity at zero frequency in the real part of the electron self-energy [Re Σ (ω )˜η /ω ] predicted by DMFT, where η can be considered as the "order parameter" for the Mott insulating state, QPIs are completely washed out at small bias voltages. However, a further analysis shows that Re Σ (ω ) serves as an energy-dependent chemical potential shift. As a result, the effective bias voltage seen by the system is e V'=e V -Re Σ (e V ) , which leads to a critical bias voltage e Vc˜√{η } satisfying e V'=0 if and only if η is nonzero. Consequently, the same QPI patterns produced by the noninteracting Fermi surfaces appear at this critical bias voltage e Vc in the Mott insulating state. We propose that this reentry of noninteracting QPI patterns at e Vc could serve as an experimental signature of the Mott insulating state, and the order parameter can be experimentally measured as η ˜(eVc) 2 .

  2. Polaronic quasiparticle picture for generation dynamics of coherent phonons in semiconductors: Transient and nonlinear Fano resonance

    NASA Astrophysics Data System (ADS)

    Watanabe, Yohei; Hino, Ken-ichi; Hase, Muneaki; Maeshima, Nobuya

    2017-01-01

    We examine generation dynamics of coherent phonons in both polar and nonpolar semiconductors, such as GaAs and Si, based on a polaronic-quasiparticle (PQ) model. In this model, the PQ operator is composed of two kinds of operators: one is a quasiboson operator, defined as a linear combination of a set of pairs of electron operators, and the other is a longitudinal optical (LO) phonon operator. In particular, the problem of transient and nonlinear Fano resonance (FR) is tackled, where the vestige of this quantum interference effect was observed exclusively in lightly n -doped Si immediately after carriers were excited by an ultrashort pulse laser [M. Hase et al., Nature (London) 426, 51 (2003), 10.1038/nature02044], although not observed yet in GaAs. The PQ model enables us to show straightforwardly that the phonon energy state is embedded in continuum states formed by a set of adiabatic eigenstates of the quasiboson; this energy configuration is a necessary condition of the manifestation of the transient FR in the present optically nonlinear system. Numerical calculations are done for photoemission spectra relevant to the retarded longitudinal dielectric function of transient photoexcited states and for power spectra relevant to the LO-phonon displacement function of time. The photoemission spectra show that in undoped Si, an asymmetric spectral profile characteristic of FR comes into existence immediately after the instantaneous carrier excitation to fade out gradually, whereas in undoped GaAs, no asymmetry in spectra appears in the whole temporal region. The similar results are also obtained in the power spectra. These results are in harmony with the reported experimental results. It is found that the obtained difference in spectral profile between undoped Si and GaAs is attributed to a phase factor of an effective interaction between the LO phonon and the quasiboson. More detailed discussion of the FR dynamics is made in the text.

  3. A DFT study on structural, vibrational properties, and quasiparticle band structure of solid nitromethane

    NASA Astrophysics Data System (ADS)

    Appalakondaiah, S.; Vaitheeswaran, G.; Lebègue, S.

    2013-05-01

    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

  4. Spatiotemporal binary interaction and designer quasi-particle condensates

    NASA Astrophysics Data System (ADS)

    Ramaswamy, Radha; Pattu Sakthi, Vinayagam; Hyun Jong, Shin; Kuppuswamy, Porsezian

    2014-03-01

    We introduce a new integrable model to investigate the dynamics of two component quasi-particle condensates with spatiotemporal interaction strengths. We derive the associated Lax pair of the coupled Gross—Pitaevskii (GP) equation and construct matter wave solitons. We show that the spatiotemporal binary interaction strengths not only facilitate the stabilization of the condensates, but also enables one to fabricate condensates with desirable densities, geometries, and properties, leading to the so-called “designer quasi-particle condensates”.

  5. Fermi Surface and Quasiparticle Dynamics of Na0.7CoO2 Investigated by Angle-Resolved Photoemission Spectroscopy

    NASA Astrophysics Data System (ADS)

    Hasan, M. Z.; Chuang, Y.-D.; Qian, D.; Li, Y. W.; Kong, Y.; Kuprin, A.; Fedorov, A. V.; Kimmerling, R.; Rotenberg, E.; Rossnagel, K.; Hussain, Z.; Koh, H.; Rogado, N. S.; Foo, M. L.; Cava, R. J.

    2004-06-01

    We present the first angle-resolved photoemission study of Na0.7CoO2, the host material of the superconducting NaxCoO2·nH2O series. Our results show a hole-type Fermi surface, a strongly renormalized quasiparticle band, a small Fermi velocity, and a large Hubbard U. The quasiparticle band crosses the Fermi level from M toward Γ suggesting a negative sign of effective single-particle hopping teff (about 10meV) which is on the order of magnetic exchange coupling J in this system. Quasiparticles are well defined only in the T-linear resistivity (non-Fermi-liquid) regime. Unusually small single-particle hopping and unconventional quasiparticle dynamics may have implications for understanding the phase of matter realized in this new class of a strongly interacting quantum system.

  6. Quasiparticle corrections for the calculation of optical properties: SiC and GaN

    NASA Astrophysics Data System (ADS)

    Aulbur, Wilfried G.; Wilkins, John W.

    1996-03-01

    We study quasiparticle corrections to linear and nonlinear optical response functions of SiC and GaN, two technologically important wide-band-gap semiconductors. In contrast to earlier work that included quasiparticle corrections via a constant shift Δ of the conduction band energies, we explicitly take into account the dispersion of the band gap correction throughout the Brillouin zone: Δ arrow Δ (k). We implemented a parallel version of a quasiparticle calculation in the so-called GW approximation which allows the determination of Δ (k). In this approximation, the self-energy of the quasiparticles is given by the product of the dressed propagator, G, and the screened interaction, W. The screened interaction is calculated via a plasmon pole model which can also be used to determine plasmon bands. We present plasmon bandstructures for SiC and GaN. Our code is coarse-grain parallel and runs on the 128-node CRAY-T3D of the Ohio Supercomputer Center. It is written in an object-oriented way using C++ and interfaces heavily and efficiently with existing Fortran codes. Supported by DOE, NSF, the Ohio Supercomputer Center, and the 0.3truecm Cornell Theory Center.

  7. Andreev Bound States Formation and Quasiparticle Trapping in Quench Dynamics Revealed by Time-Dependent Counting Statistics

    NASA Astrophysics Data System (ADS)

    Souto, R. Seoane; Martín-Rodero, A.; Yeyati, A. Levy

    2016-12-01

    We analyze the quantum quench dynamics in the formation of a phase-biased superconducting nanojunction. We find that in the absence of an external relaxation mechanism and for very general conditions the system gets trapped in a metastable state, corresponding to a nonequilibrium population of the Andreev bound states. The use of the time-dependent full counting statistics analysis allows us to extract information on the asymptotic population of even and odd many-body states, demonstrating that a universal behavior, dependent only on the Andreev state energy, is reached in the quantum point contact limit. These results shed light on recent experimental observations on quasiparticle trapping in superconducting atomic contacts.

  8. Ultrafast dynamics of quasiparticles and coherent acoustic phonons in slightly underdoped (BaK)Fe2As2

    PubMed Central

    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

  9. Description of quasiparticle and satellite properties via cumulant expansions of the retarded one-particle Green's function

    DOE PAGES

    Mayers, Matthew Z.; Hybertsen, Mark S.; Reichman, David R.

    2016-08-22

    A cumulant-based GW 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. We explore qualitative aspects of this method 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. But, its quasiparticle properties and correlation energies are more accurate than bothmore » previous cumulant methods and standard G0W0. These 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 GW approaches.« less

  10. Description of quasiparticle and satellite properties via cumulant expansions of the retarded one-particle Green's function

    SciTech Connect

    Mayers, Matthew Z.; Hybertsen, Mark S.; Reichman, David R.

    2016-08-22

    A cumulant-based GW 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. We explore qualitative aspects of this method 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. But, its quasiparticle properties and correlation energies are more accurate than both previous cumulant methods and standard G0W0. These 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 GW approaches.

  11. Quasiparticle band structures and thermoelectric transport properties of p-type SnSe

    SciTech Connect

    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.

  12. Use of surface plasmons for manipulation of organic molecule quasiparticles and optical properties.

    PubMed

    Despoja, V; Marušić, L

    2014-12-03

    Our recently proposed theoretical formulation based on Bethe–Salpeter G(0)W(0) methodology is applied here to explore the quasiparticle and optical spectra of anthracene (C(14)H10) placed close to a metallic surface. Special attention is paid to explore how the energy shift and decay width of the low-lying anthracene bright excitons p, α and β depend on the type of the adjacent surface (described by the Wigner Seits radius r(s)) and the separation from the surface. It is shown that p and α excitons weakly interact with surface excitations, but for r(s) ≈ 3 the intensive β exciton hybridizes with surface plasmon considerably, resulting in its splitting into two optically active modes. The β exciton decays extraordinarily fast (Γ ≈ 200 meV) to the electron-hole excitations in the metallic surface even for non-contact separations (z(0) ≈ 12 a.u.). For r(s) > 5 the β exciton becomes infinitely sharp (Γ ≈ 0) and no longer interacts with the surface plasmon. Moreover, it is shown that HOMO and LUMO states near a metallic surface behave as statically screened rigid orbitals, with the result that the simple image theory arguments are sufficient to explain the HOMO–LUMO gap shift. Finally, it is demonstrated that the HOMO–LUMO gap shift dominantly depends on the position of the effective image plane z(im) of the adjacent surface.

  13. Use of surface plasmons for manipulation of organic molecule quasiparticles and optical properties

    NASA Astrophysics Data System (ADS)

    Despoja, V.; Marušić, L.

    2014-12-01

    Our recently proposed theoretical formulation based on Bethe-Salpeter G0W0 methodology is applied here to explore the quasiparticle and optical spectra of anthracene (C14H10) placed close to a metallic surface. Special attention is paid to explore how the energy shift and decay width of the low-lying anthracene bright excitons p, α and β depend on the type of the adjacent surface (described by the Wigner Seits radius rs) and the separation from the surface. It is shown that p and α excitons weakly interact with surface excitations, but for rs ≈ 3 the intensive β exciton hybridizes with surface plasmon considerably, resulting in its splitting into two optically active modes. The β exciton decays extraordinarily fast (Γ ≈ 200 meV) to the electron-hole excitations in the metallic surface even for non-contact separations (z0 ≈ 12 a.u.). For rs > 5 the β exciton becomes infinitely sharp (Γ ≈ 0) and no longer interacts with the surface plasmon. Moreover, it is shown that HOMO and LUMO states near a metallic surface behave as statically screened rigid orbitals, with the result that the simple image theory arguments are sufficient to explain the HOMO-LUMO gap shift. Finally, it is demonstrated that the HOMO-LUMO gap shift dominantly depends on the position of the effective image plane zim of the adjacent surface.

  14. Quasiparticle recombination dynamics in the model cuprate superconductor HgBa2CuO4+δ

    NASA Astrophysics Data System (ADS)

    Hinton, J. P.; Thewalt, E.; Koralek, J. D.; Orenstein, J.; Barisic, N.; Xhao, X.; Chan, M.; Dorow, C.; Veit, M.; Ji, L.; Greven, M.

    2014-03-01

    The cuprate family of high temperature superconductors is characterized by a variety of electronic phases which emerge when charge carriers are added to the antiferromagnetic parent compound. The structural simplicity of the single layer cuprate system HgBa2CuO4+δ (Hg1201) is advantageous for experimentally detecting subtle features of these phases. In this work, we investigate the recombination dynamics of photo-excited quasiparticles in Hg1201 as a function of doping, temperature, and magnetic field using pump-probe optical reflectivity. We observe two distinct onset temperatures above TC in the underdoped part of the phase diagram, corresponding to T* and T** as observed in transport and neutron scattering experiments. We also measure a suppression of the recombination rate near TC which peaks at 8% hole concentration. We associate this suppression with coherence effects. Lastly, we observe a complex, non-monotonic temperature dependence in the dynamics around optimal doping, providing evidence for reentrant phase transitions near the apex of the superconducting dome. Work supported by DOE-BES

  15. Recombination and propagation of quasiparticles in cuprate superconductors

    SciTech Connect

    Gedik, Nuh

    2004-05-01

    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 YBa2Cu3O6.5 and Bi2Sr2CaCu2O8+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 ΔR which is directly proportional to the nonequilibrium quasiparticle density created by the laser. From the intensity dependence, we estimate β, the inelastic scattering coefficient and γth thermal equilibrium quasiparticle decay rate. We also present the dependence of recombination measurements on doping in Bi2Sr2CaCu2O8+x. Going from underdoped to overdoped regime, the sign of ΔR changes from positive to negative right at the optimal doping. This is accompanied by a change in dynamics. The decay of ΔR stops being intensity dependent exactly at the optimal doping. We provide possible interpretations of these two

  16. Quasiparticle and Optical Properties of Solids and Nanostructures: The GW-BSE Approach

    NASA Astrophysics Data System (ADS)

    Louie, Steven G.; Rubio, Angel

    We present a review of recent progress in the first-principles study of the spectroscopic properties of solids and nanostructures employing a many-body Green's function approach based on the GW approximation to the electron self-energy. The approach has been widely used to investigate the excitedstate properties of condensed matter as probed by photoemission, tunneling, optical, and related techniques. In this article, we first give a brief overview of the theoretical foundations of the approach, then present a sample of applications to systems ranging from extended solids to surfaces to nanostructures and discuss some possible ideas for further developments.

  17. Low energy theory of a single vortex and electronic quasiparticles in a d-wave superconductor

    NASA Astrophysics Data System (ADS)

    Nikolić, Predrag; Sachdev, Subir

    2007-09-01

    We highlight the properties of a simple model (contained in our recent work) of the quantum dynamics of a single point vortex interacting with the nodal fermionic quasiparticles of a d-wave superconductor. We describe the renormalization of the vortex motion by the quasiparticles: at T = 0, the quasiparticles renormalize the vortex mass and introduce only a weak sub-ohmic damping. Ohmic (or 'Bardeen-Stephen' damping) appears at T > 0, with the damping co-efficient vanishing ∼T2 with a universal prefactor. Conversely, quantum fluctuations of the vortex renormalize the quasiparticle spectrum. A point vortex oscillating in a harmonic pinning potential has no zero-bias peak in the electronic local density of states (LDOS), but has small satellite features at an energy determined by the pinning potential. These are proposed as the origin of sub-gap LDOS peaks observed in scanning tunneling microscopic studies of the LDOS near a vortex.

  18. 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.

  19. Quasiparticle relaxation dynamics in spin-density-wave and superconducting SmFeAsO1-xFx single crystals

    NASA Astrophysics Data System (ADS)

    Mertelj, T.; Kusar, P.; Kabanov, V. V.; Stojchevska, L.; Zhigadlo, N. D.; Katrych, S.; Bukowski, Z.; Karpinski, J.; Weyeneth, S.; Mihailovic, D.

    2010-06-01

    We investigate the quasiparticle (QP) relaxation and low-energy electronic structure in undoped SmFeAsO and near-optimally doped SmFeAsO0.8F0.2 single crystals-exhibiting spin-density wave (SDW) ordering and superconductivity, respectively-using pump-probe femtosecond spectroscopy. In the undoped single crystals a single relaxation process is observed, showing a remarkable critical slowing down of the QP relaxation dynamics at the SDW transition temperature TSDW≃125K . In the superconducting (SC) crystals multiple relaxation processes are present with distinct SC-state quasiparticle recombination dynamics exhibiting a BCS-like T -dependent superconducting gap, and a pseudogap (PG)-like feature with an onset above 180 K indicating the existence of a pseudogap of magnitude 2ΔPG≃120meV above Tc . From the pump-photon energy dependence we conclude that the SC state and PG relaxation channels are independent, implying the presence of two separate electronic subsystems. We discuss the data in terms of spatial inhomogeneity and multiband scenarios, finding that the latter is more consistent with the present data.

  20. The quasiparticle zoo

    NASA Astrophysics Data System (ADS)

    Venema, Liesbeth; Verberck, Bart; Georgescu, Iulia; Prando, Giacomo; Couderc, Elsa; Milana, Silvia; Maragkou, Maria; Persechini, Lina; Pacchioni, Giulia; Fleet, Luke

    2016-12-01

    Quasiparticles are an extremely useful concept that provides a more intuitive understanding of complex phenomena in many-body physics. As such, they appear in various contexts, linking ideas across different fields and supplying a common language.

  1. Influence of quasiparticle damping on magnetic stability

    NASA Astrophysics Data System (ADS)

    Herrmann, T.; Nolting, W.

    1996-04-01

    We propose a modified alloy analogy for the single-band Hubbard model, by which we investigate the possibility of spontaneous ferromagnetism in narrow energy bands. It is shown that a proper definition of the fictitious alloy enables self-consistent magnetic solutions to be found. The existence of spontaneous magnetism is mainly influenced by the lattice structure, the effective Coulomb coupling, and the band occupation. In accordance with the simple Stoner criterion, ferromagnetism appears in strongly correlated electron systems for band occupations, which locate the chemical potential μ in regions of high quasiparticle density of states. Rather realistic Curie temperatures are found. The macroscopic magnetic properties explain themselves via temperature-dependent quasiparticle densities of states, quasiparticle band structures, and respective spectral densities. It is shown how quasiparticle damping may depress quite substantially the stability of magnetic states by broadening corresponding spectral density peaks. Correlation effects lead to the expected splitting into two quasiparticle subbands (``Hubbard bands''), and under certain conditions to an additional exchange splitting of each of these quasiparticle subbands, as well as to a spin-dependent band narrowing, the combination of which gives rise to an unconventional ``inverse'' exchange shift at certain positions of the Brillouin zone.

  2. Spectral Function and Quasiparticle Damping of Interacting Bosons in Two Dimensions

    SciTech Connect

    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.

  3. Non-Poissonian quantum jumps of a fluxonium qubit due to quasiparticle excitations.

    PubMed

    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.

  4. Beliaev damping of quasiparticles in a Bose-Einstein condensate.

    PubMed

    Katz, N; Steinhauer, J; Ozeri, R; Davidson, N

    2002-11-25

    We report a measurement of the suppression of collisions of quasiparticles with ground state atoms within a Bose-Einstein condensate at low momentum. These collisions correspond to Beliaev damping of the excitations, in the previously unexplored regime of the continuous quasiparticle energy spectrum. We use a hydrodynamic simulation of the expansion dynamics, with the Beliaev damping cross section, in order to confirm the assumptions of our analysis.

  5. Magnetic and quasiparticle excitations in cuprates

    NASA Astrophysics Data System (ADS)

    Bennemann, K.-H.

    2005-09-01

    [Dedicated to Bernhard Mühlschlegel on the occasion ofhis 80th birthday]Assuming for simplicity that the electrons or the holes in cuprate superconductors interact predominantly with spin-fluctuations, we determine within the random phase approximation (RPA)the dynamical susceptibility, in particular the resonance peak resulting as feedback from superconductivity, as well as the elementary quasiparticle excitations in hole-doped systems.

  6. Quasiparticle energy studies of bulk semiconductors, surfaces and nanotubes

    SciTech Connect

    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.

  7. BerkeleyGW: A massively parallel computer package for the calculation of the quasiparticle and optical properties of materials and nanostructures

    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

  8. Holographic maps of quasiparticle interference

    NASA Astrophysics Data System (ADS)

    Dalla Torre, Emanuele G.; He, Yang; Demler, Eugene

    2016-11-01

    The analysis of Fourier-transformed scanning tunnelling microscopy images with subatomic resolution is a common tool for studying the properties of quasiparticle excitations in strongly correlated materials. Although Fourier amplitudes are generally complex valued, earlier analysis primarily focused on their absolute values. Their complex phases were often deemed random, and thus irrelevant, due to the unknown positions of the impurities in the sample. Here we show how to factor out these random phases by analysing overlaps between Fourier amplitudes that differ by reciprocal lattice vectors. The resulting holographic maps provide important and previously unknown information about the electronic structures. When applied to superconducting cuprates, our method solves a long-standing puzzle of the dichotomy between equivalent wavevectors. We show that d-wave Wannier functions of the conduction band provide a natural explanation for experimental results that were interpreted as evidence for competing unconventional charge modulations. Our work opens a new pathway to identify the nature of electronic states in scanning tunnelling microscopy.

  9. Microwave-induced excess quasiparticles in superconducting resonators measured through correlated conductivity fluctuations

    NASA Astrophysics Data System (ADS)

    de Visser, P. J.; Baselmans, J. J. A.; Yates, S. J. C.; Diener, P.; Endo, A.; Klapwijk, T. M.

    2012-04-01

    We have measured the number of quasiparticles and their lifetime in aluminium superconducting microwave resonators. The number of excess quasiparticles below 160 mK decreases from 72 to 17 μm-3 with a 6 dB decrease of the microwave power. The quasiparticle lifetime increases accordingly from 1.4 to 3.5 ms. These properties of the superconductor were measured through the spectrum of correlated fluctuations in the quasiparticle system and condensate of the superconductor, which show up in the resonator amplitude and phase, respectively. Because uncorrelated noise sources vanish, fluctuations in the superconductor can be studied with a sensitivity close to the vacuum noise.

  10. Quasiparticle interference in unconventional 2D systems

    NASA Astrophysics Data System (ADS)

    Chen, Lan; Cheng, Peng; Wu, Kehui

    2017-03-01

    At present, research of 2D systems mainly focuses on two kinds of materials: graphene-like materials and transition-metal dichalcogenides (TMDs). Both of them host unconventional 2D electronic properties: pseudospin and the associated chirality of electrons in graphene-like materials, and spin-valley-coupled electronic structures in the TMDs. These exotic electronic properties have attracted tremendous interest for possible applications in nanodevices in the future. Investigation on the quasiparticle interference (QPI) in 2D systems is an effective way to uncover these properties. In this review, we will begin with a brief introduction to 2D systems, including their atomic structures and electronic bands. Then, we will discuss the formation of Friedel oscillation due to QPI in constant energy contours of electron bands, and show the basic concept of Fourier-transform scanning tunneling microscopy/spectroscopy (FT-STM/STS), which can resolve Friedel oscillation patterns in real space and consequently obtain the QPI patterns in reciprocal space. In the next two parts, we will summarize some pivotal results in the investigation of QPI in graphene and silicene, in which systems the low-energy quasiparticles are described by the massless Dirac equation. The FT-STM experiments show there are two different interference channels (intervalley and intravalley scattering) and backscattering suppression, which associate with the Dirac cones and the chirality of quasiparticles. The monolayer and bilayer graphene on different substrates (SiC and metal surfaces), and the monolayer and multilayer silicene on a Ag(1 1 1) surface will be addressed. The fifth part will introduce the FT-STM research on QPI in TMDs (monolayer and bilayer of WSe2), which allow us to infer the spin texture of both conduction and valence bands, and present spin-valley coupling by tracking allowed and forbidden scattering channels.

  11. Resonant quasiparticle-ion scattering in anisotropic superfluid 3He

    NASA Astrophysics Data System (ADS)

    Salmelin, R. H.; Salomaa, M. M.

    1990-03-01

    Low-energy excitations in quantum fluids are most directly encountered by ions. In the superfluid phases of 3He the relevant elementary excitations are Bogoliubov quasiparticles, which undergo repeated scattering off an ion in the presence of a divergent density of states. We present a quantum-mechanical calculation of the resonant 3He quasiparticle-scattering-limited mobility for negative ions in the anisotropic bulk 3A (A phase) and 3P (polar phase) that is exact when the quasiparticles scatter elastically. We develop a numerical scheme to solve the singular equations for quasiparticle-ion scattering in the A and P phases. Both of these superfluid phases feature a uniaxially symmetric order parameter but distinct topology for the magnitude of the energy gap on the Fermi sphere, i.e., points versus lines of nodes. In particular, the perpetual orbital circulation of Cooper pairs in 3A results in a novel, purely quantum-mechanical intrinsic Magnus effect, which is absent in the polar phase, where Cooper pairs possess no spontaneous orbital angular momentum. This is of interest also for transport properties of heavy-fermion superconductors. We discuss the 3He quasiparticle-ion cross sections, which allow one to account for the mobility data with essentially no free parameters. The calculated mobility thus facilitates an introduction of ``ion spectroscopy'' to extract useful information on fundamental properties of the superfluid state, such as the temperature dependence of the energy gap in 3A.

  12. 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

  13. Controlling quasiparticle excitations in a trapped Bose-Einstein condensate

    SciTech Connect

    Woo, S.J.; Choi, S.; Bigelow, N.P.

    2005-08-15

    We describe an approach to quantum control of the quasiparticle excitations in a trapped Bose-Einstein condensate based on adiabatic and diabatic changes in the trap anisotropy. We describe our approach in the context of the Landau-Zener transition at the avoided crossings in the quasiparticle excitation spectrum. We find also that there can be population oscillation between different modes at the specific aspect ratios of the trapping potential at which the mode energies are almost degenerate. These effects may have implications in the expansion of an excited condensate as well as the dynamics of a moving condensate in an atomic waveguide with a varying width.

  14. Quasiparticle Fock-space coupled-cluster theory

    NASA Astrophysics Data System (ADS)

    Stolarczyk, Leszek Z.; Monkhorst, Hendrik J.

    2010-11-01

    The quasiparticle Fock-space coupled-cluster (QFSCC) theory, introduced by us in 1985, is described. This is a theory of many-electron systems which uses the second-quantisation formalism based on the algebraic approximation: one chooses a finite spin-orbital basis, and builds a fermionic Fock space to represent all possible antisymmetric electronic states of a given system. The algebraic machinery is provided by the algebra of linear operators acting in the Fock space, generated by the fermion (creation and annihilation) operators. The Fock-space Hamiltonian operator then determines the system's stationary states and their energies. Within the QFSCC theory, the Fock space and its operator algebra are subject to a unitary transformation which effectively changes electrons into some fermionic quasiparticles. A generalisation of the coupled-cluster method is achieved by enforcing the principle of quasiparticle-number conservation. The emerging quasiparticle model of many-electron systems offers useful physical insights and computational effectiveness. The QFSCC theory requires a substantial reformulation of the traditional second-quantisation language, by making full use of the algebraic properties of the Fock space and its operator algebra. In particular, the role of operators not conserving the number of electrons (or quasiparticles) is identified.

  15. ARPES Study of Nodal Quasiparticles Using Low-Energy Tunable Photons

    NASA Astrophysics Data System (ADS)

    Ino, Akihiro

    2006-03-01

    Low-energy quasiparticle excitations govern the thermodynamic properties of a superconductor both in the zero-field and vortex-mixed states. For a d-wave superconductor, nodal quasiparticles are crucial excitations starting from zero energy. So far, however, the nodal quasiparticle dynamics of high-Tc cuprates has been controversial. For example, it has been reported by an angle-resolved-photoemission (ARPES) experiment that the marginal-Fermi-liquid behavior persists into the superconducting state without appreciable change in the scattering rate, while microwave conductivity increases upon the superconducting transition. Here, we show a new ARPES result that solves the controversies with unprecedented momentum-resolution. Low-energy tunable photons have enabled us to resolve a small nodal bilayer splitting clearly, and to reveal the detailed temperature- and energy-dependence of the scattering rate, indicating the behaviors unique to the nodal quasiparticles. Due to the opening of the d-wave gap, the nodal scattering rate is remarkably suppressed, and shows a linear energy dependence. The difference in the energy-linear term between the bilayer-resolved scattering rates hints the nature of impurities involved. This work was done in collaboration with T. Yamasaki, T. Kamo, K. Yamazaki, H. Anzai, M. Arita, H. Namatame, M. Taniguchi, Grad. Sch. of Science and Hiroshima Synchrotron Radiation Center, Hiroshima Univ., A. Fujimori, Dept. of Complexity Science and Engineering, Univ. of Tokyo, Z.-X. Shen, Dept. of Physics, Applied Physics and SSRL, Stanford Univ., M. Ishikado, K. Fujita, and S. Uchida, Dept. of Physics, Univ. of Tokyo.

  16. Dynamic properties of ceramic materials

    SciTech Connect

    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.

  17. Dynamic properties of force fields

    NASA Astrophysics Data System (ADS)

    Vitalini, F.; Mey, A. S. J. S.; Noé, F.; Keller, B. G.

    2015-02-01

    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.

  18. Quasiparticle dynamics across the full Brillouin zone of Bi2Sr2CaCu2O8+δ traced with ultrafast time and angle-resolved photoemission spectroscopy

    DOE PAGES

    Dakovski, Georgi L.; Durakiewicz, Tomasz; Zhu, Jian-Xin; ...

    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

  19. 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.

  20. Quasiparticle Coherence, Collective Modes, and Competing Order in Cuprate Superconductors

    NASA Astrophysics Data System (ADS)

    Hinton, James Patrick

    In recent years, the study of cuprate superconductors has been dominated by the investigation of normal state properties. Of particular interest is the nature of interactions between superconductivity and other incipient orders which emerge above the superconducting transition temperature, Tc. The discovery of charge density wave (CDW) correlations in YBa2Cu3O6+x (YBCO) and HgBa2CuO 4+d (Hg-1201) has established that some form of charge order is ubiquitous in the cuprates. In this work, we explore the non-equilibrium dynamics of systems which sit near the boundary between superconductivity and competing orders. Ultrafast pump-probe spectroscopy is ideally suited to the study of competing order. Exciting the sample with an optical pulse perturbs the system from equilibrium, altering the balance between the co-existing orders. The return to equilibrium is then monitored by a time-delayed probe pulse, revealing multiple decay processes as well as collective excitations. We first apply this technique to Hg-1201, conducting a detailed study of the phase diagram. At temperatures near Tc, the pump pulse induces a non-equilibrium quasiparticle population. At Tc we observe a doping-dependent peak in the relaxation time of these quasiparticles which we associate with a divergence in the coherence time of the fluctuating CDW. Using heterodyne probing in the transient grating geometry, we are able to disentangle the transient reflectivity components associated with superconductivity and the pseudogap, domonstrating competition across the phase diagram. We also discuss the observation of a sharp transition in the nature of the pseudogap signal at ˜ 11% doping. In YBCO, we explore the temperature and doping dependence of coherent oscillations excited by the pump pulse. We associate these oscillations with the excitation of the CDW amplitude mode, and model their temperature dependence within the framework of a Landau model of competing orders. We conclude with an investigation

  1. Mass properties measurement system dynamics

    NASA Technical Reports Server (NTRS)

    Doty, Keith L.

    1993-01-01

    The MPMS mechanism possess two revolute degrees-of-freedom and allows the user to measure the mass, center of gravity, and the inertia tensor of an unknown mass. The dynamics of the Mass Properties Measurement System (MPMS) from the Lagrangian approach to illustrate the dependency of the motion on the unknown parameters.

  2. 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.

  3. Suppressing relaxation in superconducting qubits by quasiparticle pumping

    NASA Astrophysics Data System (ADS)

    Gustavsson, Simon; Yan, Fei; Catelani, Gianluigi; Bylander, Jonas; Kamal, Archana; Birenbaum, Jeffrey; Hover, David; Rosenberg, Danna; Samach, Gabriel; Sears, Adam P.; Weber, Steven J.; Yoder, Jonilyn L.; Clarke, John; Kerman, Andrew J.; Yoshihara, Fumiki; Nakamura, Yasunobu; Orlando, Terry P.; Oliver, William D.

    2016-12-01

    Dynamical error suppression techniques are commonly used to improve coherence in quantum systems. They reduce dephasing errors by applying control pulses designed to reverse erroneous coherent evolution driven by environmental noise. However, such methods cannot correct for irreversible processes such as energy relaxation. We investigate a complementary, stochastic approach to reducing errors: Instead of deterministically reversing the unwanted qubit evolution, we use control pulses to shape the noise environment dynamically. In the context of superconducting qubits, we implement a pumping sequence to reduce the number of unpaired electrons (quasiparticles) in close proximity to the device. A 70% reduction in the quasiparticle density results in a threefold enhancement in qubit relaxation times and a comparable reduction in coherence variability.

  4. Majorana quasiparticles of an inhomogeneous Rashba chain

    NASA Astrophysics Data System (ADS)

    Maśka, Maciej M.; Gorczyca-Goraj, Anna; Tworzydło, Jakub; Domański, Tadeusz

    2017-01-01

    We investigate the inhomogeneous Rashba chain coupled to a superconducting substrate, hosting the Majorana quasiparticles near its edges. We discuss its subgap spectrum and study how robust the zero-energy quasiparticles are against the diagonal and off-diagonal disorder. Studying the Z2 topological invariant we show that disorder-induced transition from the topologically nontrivial to trivial phases is manifested by characteristic features in the spatially resolved quasiparticle spectrum at zero energy. We provide evidence for the nonlocal nature of the zero-energy Majorana quasiparticles that are well preserved upon partitioning the chain into separate pieces. Even though the Majorana quasiparticles are not completely immune to inhomogeneity, we show that they can spread onto other (normal) nanoscopic objects via the proximity effect.

  5. Tunable quasiparticle trapping in Meissner and vortex states of mesoscopic superconductors

    PubMed Central

    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

  6. 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.

  7. Dynamical properties of superfluid turbulence

    SciTech Connect

    Lorenson, C.P.

    1985-01-01

    Despite all the experimental work done in recent years to study superfluid turbulence, the understanding of the dynamical properties of this system is still poor. The author designed a new cryogenic probe to perform a series of experiments to study the dynamical response of the vortex line density in turbulent thermal counterflow. The apparatus uses a small glass flow tube to probe the fluctuations in the line density around the two turbulent states (TI, TII) present in this system. A chemical potential gradiometer is used that measures the chemical potential across the flow tube. This quantity is directly related to the vortex line density. The gradiometer also enabled both the steady state and the dynamical properties of the turbulence to be studied. These experiments have established the existence of fluctuations in the chemical potential in turbulent counterflow. For the first time fluctuations in the dissipation were observed in the TI/TII transition region. The fluctuations are characteristic of broad-band noise showing no evidence of fluctuations at preferred frequency. The TI/TII transition is characterized by a sharp increase in the noise power amplitude and its variation with heat current reveals a complex structure.

  8. Thermal Transport by Ballistic Quasiparticles in Superfluid 3He-B in the Low Temperature Limit

    SciTech Connect

    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.

  9. Dynamic properties of ceramic materials

    SciTech Connect

    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.

  10. Lightwave-driven quasiparticle collisions on a sub-cycle timescale

    PubMed Central

    Langer, F.; Hohenleutner, M.; Schmid, C.; Poellmann, C.; Nagler, P.; Korn, T.; Schüller, C.; Sherwin, M. S.; Huttner, U.; Steiner, J. T.; Koch, S. W.; Kira, M.; Huber, R.

    2016-01-01

    Ever since Ernest Rutherford first scattered α-particles from gold foils1, collision experiments have revealed unique insights into atoms, nuclei, and elementary particles2. In solids, many-body correlations also lead to characteristic resonances3, called quasiparticles, such as excitons, dropletons4, polarons, or Cooper pairs. Their structure and dynamics define spectacular macroscopic phenomena, ranging from Mott insulating states via spontaneous spin and charge order to high-temperature superconductivity5. Fundamental research would immensely benefit from quasiparticle colliders, but the notoriously short lifetimes of quasiparticles6 have challenged practical solutions. Here we exploit lightwave-driven charge transport7–24, the backbone of attosecond science9–13, 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 wave packet dynamics, including collision, pair annihilation, quantum interference and dephasing, are detected as light emission in high-order spectral sidebands17–19 of the optical excitation. A full quantum theory explains our observations microscopically. This approach opens the door to collision experiments with a broad variety of complex quasiparticles and suggests a promising new way of sub-femtosecond pulse generation. PMID:27172045

  11. Dynamic Deformation Properties of Energetic Composite Materials

    DTIC Science & Technology

    2002-12-01

    the dynamic mechanical properties and detonation of energetic materials. It also included some preliminary data on the effect of particle size on the...study of the dynamic mechanical properties and detonation of energetic materials. It also included some preliminary data on the effect of particle size...qualitative only. 33 5. DEFLAGRATION-TO- DETONATION (DDT) STUDIES As part of an on-going programme to investigate the properties of ultrafine energetic

  12. Quasiparticle anisotropic hydrodynamics for central collisions

    NASA Astrophysics Data System (ADS)

    Alqahtani, Mubarak; Nopoush, Mohammad; Strickland, Michael

    2017-03-01

    We use quasiparticle anisotropic hydrodynamics to study an azimuthally symmetric boost-invariant quark-gluon plasma including the effects of both shear and bulk viscosities. In quasiparticle anisotropic hydrodynamics, a single finite-temperature quasiparticle mass is introduced and fit to the lattice data in order to implement a realistic equation of state (EoS). We compare results obtained by using the quasiparticle method with the standard method of imposing the EoS in anisotropic hydrodynamics and viscous hydrodynamics. Using these three methods, we extract the primordial particle spectra, total number of charged particles, and average transverse momentum for various values of the shear viscosity to entropy density ratio η /s . We find that the three methods agree well for small shear viscosity to entropy density ratio η /s , but differ at large η /s , with the standard anisotropic EoS method showing suppressed production at low transverse-momentum compared with the other two methods considered. Finally, we demonstrate explicitly that, when using standard viscous hydrodynamics, the bulk-viscous correction can drive the primordial particle spectra negative at large pT. Such behavior is not seen in either anisotropic hydrodynamics approach, irrespective of the value of η /s .

  13. 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

  14. Shot-Noise Evidence of Fractional Quasiparticle Creation in a Local Fractional Quantum Hall State

    NASA Astrophysics Data System (ADS)

    Hashisaka, Masayuki; Ota, Tomoaki; Muraki, Koji; Fujisawa, Toshimasa

    2015-02-01

    We experimentally identify fractional quasiparticle creation in a tunneling process through a local fractional quantum Hall (FQH) state. The local FQH state is prepared in a low-density region near a quantum point contact in an integer quantum Hall (IQH) system. Shot-noise measurements reveal a clear transition from elementary-charge tunneling at low bias to fractional-charge tunneling at high bias. The fractional shot noise is proportional to T1(1 -T1) over a wide range of T1 , where T1 is the transmission probability of the IQH edge channel. This binomial distribution indicates that fractional quasiparticles emerge from the IQH state to be transmitted through the local FQH state. The study of this tunneling process enables us to elucidate the dynamics of Laughlin quasiparticles in FQH systems.

  15. Quasiparticle bandstructure of antiferromagnetic EuTe

    NASA Astrophysics Data System (ADS)

    Mathi Jaya, S.; Nolting, W.

    1997-11-01

    The temperature-dependent electronic quasiparticle spectrum of the antiferromagnetic semiconductor EuTe is derived by use of a combination of a many-body model procedure with a tight-binding - `linear muffin tin orbital' (TB - LMTO) band structure calculation. The central part is the d - f model for a single band electron (`test electron') being exchange coupled to the antiferromagnetically ordered localized moments of the Eu ions. The single-electron Bloch energies of the d - f model are taken from a TB - LMTO calculation for paramagnetic EuTe. The d - f model is evaluated by a recently proposed moment conserving Green function technique to get the temperature-dependent sublattice - quasiparticle bandstructure (S - QBS) and sublattice - quasiparticle density of states (S - QDOS) of the unoccupied 5d - 6s energy bands. Unconventional correlation effects and the appearance of characteristic quasiparticles (`magnetic polarons') are worked out in detail. The temperature dependence of the S - QDOS and S - QBS is mainly provoked by the spectral weights of the energy dispersions. Minority- and majority-spin spectra coincide for all temperatures but with different densities of states. Upon cooling from 0953-8984/9/47/012/img1 to T = 0 K the lower conduction band edge exhibits a small blue shift of -0.025 eV in accordance with the experiment. Quasiparticle damping manifesting itself in a temperature-dependent broadening of the spectral density peaks arises from spin exchange processes between (5d - 6s) conduction band electrons and localized 4f moments.

  16. The Property Suffix Tree with Dynamic Properties

    NASA Astrophysics Data System (ADS)

    Kopelowitz, Tsvi

    Recently there has been much interest in the Property Indexing Problem ([1],[7],[8]), where one is interested to preprocess a text T of size n over alphabet Σ (which we assume is of constant size), and a set of intervals π over the text positions, such that give a query pattern P of size m we can report all of the occurrences of P in T which are completely contained within some interval from π. This type of matching is extremely helpful in scenarios in molecular biology where it has long been a practice to consider special areas in the genome by their structure.

  17. Quasiparticle Scattering in the Rashba Semiconductor BiTeBr: The Roles of Spin and Defect Lattice Site.

    PubMed

    Butler, Christopher John; Yang, Po-Ya; Sankar, Raman; Lien, Yen-Neng; Lu, Chun-I; Chang, Luo-Yueh; Chen, Chia-Hao; Wei, Ching-Ming; Chou, Fang-Cheng; Lin, Minn-Tsong

    2016-09-28

    Observations of quasiparticle interference have been used in recent years to examine exotic carrier behavior at the surfaces of emergent materials, connecting carrier dispersion and scattering dynamics to real-space features with atomic resolution. We observe quasiparticle interference in the strongly Rashba split 2DEG-like surface band found at the tellurium termination of BiTeBr and examine two mechanisms governing quasiparticle scattering: We confirm the suppression of spin-flip scattering by comparing measured quasiparticle interference with a spin-dependent elastic scattering model applied to the calculated spectral function. We also use atomically resolved STM maps to identify point defect lattice sites and spectro-microscopy imaging to discern their varying scattering strengths, which we understand in terms of the calculated orbital characteristics of the surface band. Defects on the Bi sublattice cause the strongest scattering of the predominantly Bi 6p derived surface band, with other defects causing nearly no scattering near the conduction band minimum.

  18. Quasiparticle-continuum level repulsion in a quantum magnet

    SciTech Connect

    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

    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 BiCu2PO6.

  19. Quasiparticle-continuum level repulsion in a quantum magnet

    DOE PAGES

    Plumb, K. W.; Hwang, Kyusung; Qiu, Y.; ...

    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

  20. Identical high- K three-quasiparticle rotational bands

    NASA Astrophysics Data System (ADS)

    Kaur, Harjeet; Singh, Pardeep

    2016-12-01

    A comprehensive study of high- K three-quasiparticle rotational bands in odd- A nuclei indicates the similarity in γ -ray energies and dynamic moment of inertia Im^{(2)} . The extent of the identicality between the rotational bands is evaluated by using the energy factor method. For nuclei pairs exhibiting identical bands, the average relative change in the dynamic moment of inertia Im^{(2)} is also determined. The identical behaviour shown by these bands is attributed to the interplay of nuclear structure parameters: deformation and the pairing correlations. Also, experimental trend of the I(hbar) vs. hbar ω (MeV) plot for these nuclei pairs is shown to be in agreement with Tilted-Axis Cranking (TAC) model calculations.

  1. Challenges associated with sampling dynamic soil properties

    Technology Transfer Automated Retrieval System (TEKTRAN)

    The determination of dynamic soil properties (DSPs) for agricultural practices poses significant challenges, particularly in the context of values derived as part of the National Soil Survey. Although DSPs have been defined as those properties that change over human time scales, limits on the time ...

  2. Static and dynamic properties of Fibonacci multilayers

    NASA Astrophysics Data System (ADS)

    Machado, L. D.; Bezerra, C. G.; Correa, M. A.; Chesman, C.; Pearson, J. E.; Hoffmann, A.

    2013-05-01

    We theoretically investigate static and dynamic properties of quasiperiodic magnetic multilayers. We considered identical ferromagnetic layers separated by non-magnetic spacers with two different thicknesses chosen based on the Fibonacci sequence. Using parameters for Fe/Cr, the minimum energy was determined and the equilibrium magnetization directions found were used to calculate magnetoresistance curves. Regarding dynamic behavior, ferromagnetic resonance (FMR) curves were calculated using an approximation known from the literature. Our numerical results illustrate the effects of quasiperiodicity on the static and dynamic properties of these structures.

  3. Investigation of Quantum Computing With Laughlin Quasiparticles

    DTIC Science & Technology

    2007-12-31

    Review B 72, 075342, 1-8 (2005) F.E.Camino, W.Zhou, and V.J.Goldman Aharonov - Bohm electron interferometer in the integer quantum Hall regime Physical...Review B 72, 155313, 1-6 (2005) F.E.Camino, W.Zhou, and V.J.Goldman Aharonov - Bohm Superperiod in a Laughlin Quasiparticle Interferometer Physical...is the number of particles being encircled. This quantization condition explicitly adds the Aharonov - Bohm and the statistical contributions to the

  4. Unusual microwave response of dirac quasiparticles in graphene.

    PubMed

    Gusynin, V P; Sharapov, S G; Carbotte, J P

    2006-06-30

    Recent experiments have proven that the quasiparticles in graphene obey a Dirac equation. Here we show that microwaves are an excellent probe of their unusual dynamics. When the chemical potential is small, the intraband response can exhibit a cusp around zero frequency Omega and this unusual line shape changes to Drude-like by increasing the chemical potential |mu|, with width linear in mu. The interband contribution at T=0 is a constant independent of Omega with a lower cutoff at 2mu. Distinctly different behavior occurs if interaction-induced phenomena in graphene cause an opening of a gap Delta. At a large magnetic field B, the diagonal and Hall conductivities at small Omega become independent of B but remain nonzero and show a structure associated with the lowest Landau level. This occurs because in the Dirac theory the energy of this level, E0 = +/-Delta, is field independent in sharp contrast to the conventional case.

  5. Dynamical Properties of Discrete Reaction Networks

    PubMed Central

    Paulevé, Loïc; Craciun, Gheorghe; Koeppl, Heinz

    2013-01-01

    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. PMID:23722628

  6. 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.

  7. Number Fluctuations of Sparse Quasiparticles in a Superconductor

    NASA Astrophysics Data System (ADS)

    de Visser, P. J.; Baselmans, J. J. A.; Diener, P.; Yates, S. J. C.; Endo, A.; Klapwijk, T. M.

    2011-04-01

    We have directly measured quasiparticle number fluctuations in a thin film superconducting Al resonator in thermal equilibrium. The spectrum of these fluctuations provides a measure of both the density and the lifetime of the quasiparticles. We observe that the quasiparticle density decreases exponentially with decreasing temperature, as theoretically predicted, but saturates below 160 mK to 25-55/μm3. We show that this saturation is consistent with the measured saturation in the quasiparticle lifetime, which also explains similar observations in qubit decoherence times.

  8. Aharonov-Bohm superperiod in a Laughlin quasiparticle interferometer.

    PubMed

    Camino, F E; Zhou, Wei; Goldman, V J

    2005-12-09

    We report an Aharonov-Bohm superperiod of five magnetic flux quanta (5h/e) observed in a Laughlin quasiparticle interferometer, where an edge channel of the 1/3 fractional quantum Hall fluid encircles an island of the 2/5 fluid. This result does not violate the gauge invariance argument of the Byers-Yang theorem because the magnetic flux, in addition to affecting the Aharonov-Bohm phase of the encircling 1/3 quasiparticles, creates the 2/5 quasiparticles in the island. The superperiod is accordingly understood as imposed by the anyonic statistical interaction of Laughlin quasiparticles.

  9. Physical properties and mantle dynamics

    SciTech Connect

    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.

  10. 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.

  11. Band structure mapping of bilayer graphene via quasiparticle scattering

    NASA Astrophysics Data System (ADS)

    Yankowitz, Matthew; Wang, Joel I.-Jan; Li, Suchun; Birdwell, A. Glen; Chen, Yu-An; Watanabe, Kenji; Taniguchi, Takashi; Quek, Su Ying; Jarillo-Herrero, Pablo; LeRoy, Brian J.

    2014-09-01

    A perpendicular electric field breaks the layer symmetry of Bernal-stacked bilayer graphene, resulting in the opening of a band gap and a modification of the effective mass of the charge carriers. Using scanning tunneling microscopy and spectroscopy, we examine standing waves in the local density of states of bilayer graphene formed by scattering from a bilayer/trilayer boundary. The quasiparticle interference properties are controlled by the bilayer graphene band structure, allowing a direct local probe of the evolution of the band structure of bilayer graphene as a function of electric field. We extract the Slonczewski-Weiss-McClure model tight binding parameters as γ0 = 3.1 eV, γ1 = 0.39 eV, and γ4 = 0.22 eV.

  12. Dynamic properties of ultraviolet-exposed polyurea

    NASA Astrophysics Data System (ADS)

    Youssef, George; Whitten, Ian

    2016-11-01

    Polyurea is used in military and civilian applications, where exposure to the sun in long durations is imminent. Extended exposure to ultraviolet radiation from the sun can deteriorate its mechanical performance to suboptimal levels. This study reports on the dynamic mechanical properties of polyurea as a function of ultraviolet radiation exposure duration. Six sets of samples were continuously exposed to ultraviolet radiation for different durations up to 18 weeks. Control samples were also tested that did not receive ultraviolet exposure. The dynamic properties were measured using a dynamic mechanical analyzer. Exposed samples exhibited significant color changes from transparent yellow to opaque tan after 18 weeks of exposure. Changes of color were observed as early as 3 weeks of exposure. The dynamic properties showed an initial increase in the dynamic modulus after 3 weeks of exposure, with no further significant change in the stiffness thereafter. The ultraviolet exposure had a significant impact at relatively short loading times or low temperature, for example, up to 6 decades of time. As loading time increases or polyurea operates at high temperature, the effect of ultraviolet exposure and temperature on the performance become highly coupled.

  13. Dynamical Properties of Plasticizer in Polyvinyl Acetate

    NASA Astrophysics Data System (ADS)

    Gautam, S.; Alvarez, F.; Arbe, A.; Tyagi, M.; Frick, B.; Colmenero, J.

    2011-07-01

    Dynamical properties of polymers in a blend are known to exhibit unusual features. For example, dynamic heterogeneities can be observed in a blend with asymmetries in the composition or the glass transition temperature of the blend components. The relaxation functions corresponding to the individual components in such a blend are also known to be broadened. If the asymmetry is large, even confinement like features can be observed. A similar situation could arise in an asymmetric system consisting of a polymer and a low molecular weight system (a plasticizer). Here we report the structural and dynamical properties of a system with 75% PVAc/25%trimer (Polyvinyl acetate and its trimer), a system with high Tg asymmetry (Tg(PVAc) = 314 K, Tg (Trimer) = 209 K, Tg(Average) = 259 K).

  14. Dynamical simulation of dipolar Janus colloids: Dynamical properties

    NASA Astrophysics Data System (ADS)

    Hagy, Matthew C.; Hernandez, Rigoberto

    2013-05-01

    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), 10.1063/1.4737432]. 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.

  15. Quasi-particle interference of heavy fermions in resonant x-ray scattering

    PubMed Central

    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

  16. Quasi-particle Interference of Heavy Fermions in Resonant X-ray Scattering

    DOE PAGES

    Gyenis, Andras; da Silva Neto, Eduardo H.; Sutarto, Ronny; ...

    2016-10-14

    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 elementmore » 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.« less

  17. Quasi-particle Interference of Heavy Fermions in Resonant X-ray Scattering

    SciTech Connect

    Gyenis, Andras; 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

    2016-10-14

    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.

  18. Observation of chirality transition of quasiparticles at stacking solitons in trilayer graphene

    NASA Astrophysics Data System (ADS)

    Yin, Long-Jing; Wang, Wen-Xiao; Zhang, Yu; Ou, Yang-Yang; Zhang, Hao-Ting; Shen, Cai-Yun; He, Lin

    2017-02-01

    Trilayer graphene (TLG) exhibits rich, alternative electronic properties and extraordinary quantum Hall phenomena owing to enhanced electronic interactions and tunable chirality of its quasiparticles. Here, we report direct observation of chirality transition of quasiparticles at stacking solitons of TLG via spatial-resolved Landau level spectroscopy. The one-dimensional stacking solitons with width of the order of 10 nm separate adjacent Bernal-stacked TLG and rhombohedral-stacked TLG. By using high-field tunneling spectra from scanning tunneling microscopy, we measured Landau quantization in both the Bernal-stacked TLG and the rhombohedral-stacked TLG and, importantly, we observed evolution of quasiparticles between the chiral degree l =1 and 2 and l =3 across the stacking domain-wall solitons. Our experiment indicates that such a chirality transition occurs smoothly, accompanying the transition of the stacking orders of TLG, around the domain-wall solitons. This result demonstrates the important relationship between the crystallographic stacking order and the chirality of quasiparticles in graphene systems.

  19. Thermal Dephasing in the Laughlin Quasiparticle Interferometer

    NASA Astrophysics Data System (ADS)

    Camino, F. E.; Zhou, Wei; Goldman, V. J.

    2006-03-01

    We report experiments on thermal dephasing of the Aharonov-Bohm oscillations in the novel Laughlin quasiparticle (LQP) interferometer, [1] where quasiparticles of the 1/3 FQH fluid execute a closed path around an island of the 2/5 fluid. In the 10.2 <=T <=141 mK temperature range, qualitatively, the experimental results follow a thermal dephasing dependence expected for an electron interferometer, and show clear distinction from the activated behavior observed in resonant tunneling and Coulomb blockade devices, both in the chiral Luttinger liquid (χLL) and the Fermi liquid regimes. The data fit very well the χLL dependence predicted for a g=1/3 two point-contact LQP interferometer. [2] The fit yields a value of the chiral edge excitation velocity, u=1.4x10^4 m/s obtained for the first time for a continuous FQH edge excitation spectrum. The small deviation from the zero-bias theory seen below 20 mK indicates yet unrecognized source of experimental decoherence, not included in theory. [1] F. E. Camino et al., Phys. Rev. B 72, 075342 (2005). [2] C. de C. Chamon et al., Phys. Rev. B 55, 2331 (1997).

  20. Charge of a quasiparticle in a superconductor.

    PubMed

    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.

  1. Quasiparticle equation of state for anisotropic hydrodynamics

    NASA Astrophysics Data System (ADS)

    Alqahtani, Mubarak; Nopoush, Mohammad; Strickland, Michael

    2015-11-01

    We present a new method for imposing a realistic equation of state in anisotropic hydrodynamics. The method relies on the introduction of a single finite-temperature quasiparticle mass which is fit to lattice data. By taking moments of the Boltzmann equation, we obtain a set of coupled partial differential equations which can be used to describe the 3+1-dimensional (3+1d) spacetime evolution of an anisotropic relativistic system. We then specialize to the case of a 0+1d system undergoing boost-invariant Bjorken expansion and subject to the relaxation-time approximation collisional kernel. Using this setup, we compare results obtained using the new quasiparticle equation of state method with those obtained using the standard method for imposing the equation of state in anisotropic hydrodynamics. We demonstrate that the temperature evolution obtained using the two methods is nearly identical and that there are only small differences in the pressure anisotropy. However, we find that there are significant differences in the evolution of the bulk pressure correction.

  2. Irreducible tensor description. II. A quasiparticle gas

    NASA Astrophysics Data System (ADS)

    Banach, Zbigniew; Piekarski, Slawomir

    1989-08-01

    Let E be a three-dimensional Euclidean vector space and assume that ℏΩ(k) is a quasiparticle energy in the mode k∈E; thus k is a wave vector. Within the framework of the Boltzmann-Peierls equation and a broad class of isotropic dispersion relations [Ω(k)⇒Ω(k), k: =||k||], the exact system of irreducible equations of transfer for the symmetric traceless moments of the distribution function f is derived and the range of validity of Grad's moment procedure is extended to the case of quasiparticle gases. Thus not without reason, an expansion with respect to k of the one-particle density f around the local Bose-Einstein occupation probability f0 in terms of the appropriately chosen Tchebychef functions Aβ(z;Θ) and Ikenberry's harmonics Yα(g) is carefully recognized. Also, the importance of the Tchebychef basis {Aβ; β=0,1,...}, both in any serious analysis of equilibrium fluctuations and in exploiting the Chapman-Enskog procedure, is clearly established.

  3. 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.

  4. Sorting cells by their dynamical properties

    PubMed Central

    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

  5. Dynamical properties of the Rabi model

    NASA Astrophysics Data System (ADS)

    Hu, Binglu; Zhou, Huili; Chen, Shujie; Xianlong, Gao; Wang, Kelin

    2017-02-01

    We study the dynamical properties of the quantum Rabi model using a systematic expansion method. Based on the observation that the parity symmetry of the Rabi model is kept during evolution of the states, we decompose the initial state and the time-dependent one into positive and negative parity parts expanded by superposition of the coherent states. The evolutions of the corresponding positive and the negative parities are obtained, in which the expansion coefficients in the dynamical equations are known from the derived recurrence relation.

  6. 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)

  7. Quasi-particles and effective mean field in strongly interacting matter

    NASA Astrophysics Data System (ADS)

    Lévai, P.; Ko, C. M.

    2010-03-01

    We introduce a quasi-particle model of strongly interacting quark-gluon matter and explore the possible connection to an effective field theoretical description consisting of a scalar σ field by introducing a dynamically generated mass, M(σ), and a self-consistently determined interaction term, B(σ). We display a possible connection between the two types of effective description, using the Friedberg-Lee model.

  8. Multifractal properties of ball milling dynamics

    SciTech Connect

    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.

  9. Quasiparticle interference, quasiparticle interactions, and the origin of the charge density wave in 2H–NbSe2

    DOE PAGES

    Arguello, C. J.; Rosenthal, E. P.; Andrade, E. F.; ...

    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

  10. Finite quasiparticle lifetime in disordered superconductors.

    SciTech Connect

    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.

  11. Dynamically hot galaxies. I - Structural properties

    NASA Technical Reports Server (NTRS)

    Bender, Ralf; Burstein, David; Faber, S. M.

    1992-01-01

    Results are reported from an analysis of the structural properties of dynamically hot galaxies which combines central velocity dispersion, effective surface brightness, and effective radius into a new 3-space (k), in which the axes are parameters that are physically meaningful. Hot galaxies are found to divide into groups in k-space that closely parallel conventional morphological classifications, namely, luminous ellipticals, compacts, bulges, bright dwarfs, and dwarf spheroidals. A major sequence is defined by luminous ellipticals, bulges, and most compacts, which together constitute a smooth continuum in k-space. Several properties vary smoothly with mass along this continuum, including bulge-to-disk ratio, radio properties, rotation, degree of velocity anisotropy, and 'unrelaxed'. A second major sequence is comprised of dwarf ellipticals and dwarf spheroidals. It is suggested that mass loss is a major factor in hot dwarf galaxies, but the dwarf sequence cannot be simply a mass-loss sequence, as it has the wrong direction in k-space.

  12. Efficient quasiparticle band-structure calculations for cubic and noncubic crystals

    SciTech Connect

    Wenzien, B.; Cappellini, G.; Bechstedt, F.

    1995-05-15

    An efficient method developed for the calculation of quasiparticle corrections to density-functional-theory--local-density-approximation (DFT-LDA) band structures of diamond and zinc-blende materials is generalized for crystals with other cubic, hexagonal, tetragonal, and orthorhombic Bravais lattices. Local-field effects are considered in the framework of a LDA-like approximation. The dynamical screening is treated by expanding the self-energy linearly in energy. The anisotropy of the inverse dielectric matrix is taken into account. The singularity of the Coulomb potential in the screened-exchange part of the electronic self-energy is treated using auxiliary functions of the appropriate symmetry. An application to the electronic quasiparticle band structure of wurtzite 2{ital H}-SiC is presented within the approach of norm-conserving, nonlocal, fully separable pseudopotentials and a plane-wave expansion of the wave functions for the underlying DFT-LDA.

  13. Quasiparticle dynamics across the full Brillouin zone of Bi2Sr2CaCu2O8+δ traced with ultrafast time and angle-resolved photoemission spectroscopy

    SciTech Connect

    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 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.

  14. Quasiparticles in the pseudogap Phase of Underdoped Cuprate

    SciTech Connect

    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.

  15. 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

  16. Isotropic Kink and Quasiparticle Excitations in the Three-Dimensional Perovskite Manganite La_{0.6}Sr_{0.4}MnO_{3}.

    PubMed

    Horiba, Koji; Kitamura, Miho; Yoshimatsu, Kohei; Minohara, Makoto; Sakai, Enju; Kobayashi, Masaki; Fujimori, Atsushi; Kumigashira, Hiroshi

    2016-02-19

    In order to reveal the many-body interactions in three-dimensional perovskite manganites that show colossal magnetoresistance, we performed an in situ angle-resolved photoemission spectroscopy on La_{0.6}Sr_{0.4}MnO_{3} and investigated the behavior of quasiparticles. We observed quasiparticle peaks near the Fermi momentum in both the electron and the hole bands, and clear kinks throughout the entire hole Fermi surface in the band dispersion. This isotropic behavior of quasiparticles and kinks suggests that polaronic quasiparticles produced by the coupling of electrons with Jahn-Teller phonons play an important role in the colossal magnetoresistance properties of the ferromagnetic metallic phase of three-dimensional manganites.

  17. Dynamical properties of transportation on complex networks

    NASA Astrophysics Data System (ADS)

    Shen, Bo; Gao, Zi-You

    2008-02-01

    We study the dynamical properties of transportation considering the topology structure of networks and congestion effects, based on a proposed simple model. We analyze the behavior of the model for finding out the relationship between the properties of transportation and the structure of network. Analysis and numerical results demonstrate that the transition from free flow to congested regime can be observed for both single link load and network load, but it is discontinuous for single link and continuous for network. We also find that networks with large average degree have small average link betweenness and are more tolerant to congestion, and networks with homogeneous structure can hold more vehicles in stationary state at the subcritical region. Furthermore, by allotting capacity with different mode to links, a manner of enhancing the performance of networks is introduced, which should be helpful in the design of traffic networks.

  18. Quasiparticle-mediated spin Hall effect in a superconductor.

    PubMed

    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.

  19. Localization of Bogoliubov quasiparticles in interacting Bose gases with correlated disorder

    SciTech Connect

    Lugan, P.; Sanchez-Palencia, L.

    2011-07-15

    We study the Anderson localization of Bogoliubov quasiparticles (elementary many-body excitations) in a weakly interacting Bose gas of chemical potential {mu} subjected to a disordered potential V. We introduce a general mapping (valid for weak inhomogeneous potentials in any dimension) of the Bogoliubov-de Gennes equations onto a single-particle Schroedinger-like equation with an effective potential. For disordered potentials, the Schroedinger-like equation accounts for the scattering and localization properties of the Bogoliubov quasiparticles. We derive analytically the localization lengths for correlated disordered potentials in the one-dimensional geometry. Our approach relies on a perturbative expansion in V/{mu}, which we develop up to third order, and we discuss the impact of the various perturbation orders. Our predictions are shown to be in very good agreement with direct numerical calculations. We identify different localization regimes: For low energy, the effective disordered potential exhibits a strong screening by the quasicondensate density background, and localization is suppressed. For high-energy excitations, the effective disordered potential reduces to the bare disordered potential, and the localization properties of quasiparticles are the same as for free particles. The maximum of localization is found at intermediate energy when the quasicondensate healing length is of the order of the disorder correlation length. Possible extensions of our work to higher dimensions are also discussed.

  20. Dynamical properties of Bose-Einstein condensates

    NASA Astrophysics Data System (ADS)

    Navarro, Rafael

    Bose-Einstein condensates (BECs) provide a testbed for a wide array of coherent structures with complex dynamical properties. Of these structures, vortices and two-component BECs are at the forefront in understanding fundamental properties of BECs and have been under intense scrutiny in both experiments and theoretical studies. The behavior of these structures elucidates the mechanics of nonlinear processes that give rise to patterns in vortex lattices and patterns in binary BECs. This has lead to the integration of BECs into the new field of emergent phenomena that has unified many seemingly unrelated disciplines because at a fundamental level, the nonlinear processes provide a blueprint to give rise to coherence out of randomness. First, we study the interactions between two atomic species in a binary BEC to determine conditions for miscibility, oscillations between species, steady state solutions and their stability. Second, the two component system is extended to a quasi-2D systems for a pancake-shaped condensate. Third, the shape of the background atomic density as well as the background with a vortex is studied to determine the role of the phase and background on the precession of a vortex. Lastly, the dynamics of small clusters of same charge vortices in a trapped BEC is studied giving fixed point configurations that rotate at a constant speed.

  1. One-quasiparticle states in odd-Z heavy nuclei

    SciTech Connect

    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.

  2. 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.

  3. Shooting quasiparticles from Andreev bound states in a superconducting constriction

    SciTech Connect

    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.

  4. 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.

  5. Signatures of Weyl semimetals in quasiparticle interference

    NASA Astrophysics Data System (ADS)

    Mitchell, Andrew K.; Fritz, Lars

    2016-01-01

    Impurities act as in situ probes of nontrivial electronic structure, causing real-space modulations in the density of states detected by scanning tunneling spectroscopy on the sample surface. We show that distinctive topological features of Weyl semimetals can be revealed in the Fourier transform of this map, interpreted in terms of quasiparticle interference (QPI). We develop an exact Green's function formalism and apply it to generalized models of Weyl semimetals with an explicit surface. The type of perturbation lifting the Dirac node degeneracy to produce the three-dimensional bulk Weyl phase determines the specific QPI signatures appearing on the surface. QPI Fermi arcs may or may not appear, depending on the relative surface orientation and quantum interference effects. Line nodes give rise to tube projections of width controlled by the bias voltage. We consider the effect of crystal warping, distinguishing dispersive arclike features from true Fermi arcs. Finally, we demonstrate that the commonly used joint-density-of-states approach fails qualitatively, and cannot describe QPI extinction.

  6. Nodal Quasiparticle in Pseudogapped Colossal Magnetoresistive Manganites

    SciTech Connect

    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.

  7. Self-Consistent Calculations of Quasiparticle States in Crystals

    NASA Astrophysics Data System (ADS)

    Schöne, W.-D.; Eguiluz, A. G.; Gaspar, J. A.

    1998-03-01

    We report self-consistent evaluations of the electron self-energy and quasiparticle (QP) states in crystals within the (fully-conserving) shielded-interaction approximation. Our method starts from the knowledge of the one-electron states within the LDA. These states are renormalized via the self-consistent solution of the Dyson equation for the one-particle Green's function. All the degrees of freedom of the many-electron system are allowed to ``relax'' as the propagators are dressed. Special care is placed in obtaining cutoff-independent dynamical polarizabilities. We present results for the spectral function, the density of states, the QP renormalization factor, and the QP band structure, for bcc K (the LDA states are obtained with the fhi96md code). The finite lifetime of the QP states blurs the (reduced-zone-) excited-state band structure for relatively low energies. We also discuss the impact of self-consistency on the calculated value of the band gap in Si.

  8. Brownian Dynamics Simulation of Protein Solutions: Structural and Dynamical Properties

    PubMed Central

    Mereghetti, Paolo; Gabdoulline, Razif R.; Wade, Rebecca C.

    2010-01-01

    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. PMID:21112303

  9. The interacting quasiparticle-phonon picture and odd-even nuclei. Overview and perspectives

    NASA Astrophysics Data System (ADS)

    Mishev, S.; Voronov, V. V.

    2016-11-01

    The role of the nucleon correlations in the ground states of even-even nuclei on the properties of low-lying states in odd-even spherical and transitional nuclei is studied. We reason about this subject using the language of the quasiparticle-phonon model which we extend to take account of the existence of quasiparticle⊗phonon configurations in the wave functions of the ground states of the even-even cores. Of paramount importance to the structure of the low-lying states happens to be the quasiparticle-phonon interaction in the ground states which we evaluated using both the standard and the extended random phase approximations. Numerical calculations for nuclei in the barium and cadmium regions are performed using pairing and quadrupole-quadrupole interaction modes which have the dominant impact on the lowest-lying states' structure. It is found that states with same angular momentum and parity become closer in energy as compared to the predictions of models disregarding the backward amplitudes, which turns out to be in accord with the experimental data. In addition we found that the interaction between the last quasiparticle and the ground-state phonon admixtures produces configurations which contribute significantly to the magnetic dipolemoment of odd- A nuclei. It also reveals a potential for reproducing their experimental values which proves impossible if this interaction is neglected.

  10. Distinct Evolutions of Weyl Fermion Quasiparticles and Fermi Arcs with Bulk Band Topology in Weyl Semimetals

    NASA Astrophysics Data System (ADS)

    Xu, N.; Autès, G.; Matt, C. E.; Lv, B. Q.; Yao, M. Y.; Bisti, F.; Strocov, V. N.; Gawryluk, D.; Pomjakushina, E.; Conder, K.; Plumb, N. C.; Radovic, M.; Qian, T.; Yazyev, O. V.; Mesot, J.; Ding, H.; Shi, M.

    2017-03-01

    The Weyl semimetal phase is a recently discovered topological quantum state of matter characterized by the presence of topologically protected degeneracies near the Fermi level. These degeneracies are the source of exotic phenomena, including the realization of chiral Weyl fermions as quasiparticles in the bulk and the formation of Fermi arc states on the surfaces. Here, we demonstrate that these two key signatures show distinct evolutions with the bulk band topology by performing angle-resolved photoemission spectroscopy, supported by first-principles calculations, on transition-metal monophosphides. While Weyl fermion quasiparticles exist only when the chemical potential is located between two saddle points of the Weyl cone features, the Fermi arc states extend in a larger energy scale and are robust across the bulk Lifshitz transitions associated with the recombination of two nontrivial Fermi surfaces enclosing one Weyl point into a single trivial Fermi surface enclosing two Weyl points of opposite chirality. Therefore, in some systems (e.g., NbP), topological Fermi arc states are preserved even if Weyl fermion quasiparticles are absent in the bulk. Our findings not only provide insight into the relationship between the exotic physical phenomena and the intrinsic bulk band topology in Weyl semimetals, but also resolve the apparent puzzle of the different magnetotransport properties observed in TaAs, TaP, and NbP, where the Fermi arc states are similar.

  11. Distinct Evolutions of Weyl Fermion Quasiparticles and Fermi Arcs with Bulk Band Topology in Weyl Semimetals.

    PubMed

    Xu, N; Autès, G; Matt, C E; Lv, B Q; Yao, M Y; Bisti, F; Strocov, V N; Gawryluk, D; Pomjakushina, E; Conder, K; Plumb, N C; Radovic, M; Qian, T; Yazyev, O V; Mesot, J; Ding, H; Shi, M

    2017-03-10

    The Weyl semimetal phase is a recently discovered topological quantum state of matter characterized by the presence of topologically protected degeneracies near the Fermi level. These degeneracies are the source of exotic phenomena, including the realization of chiral Weyl fermions as quasiparticles in the bulk and the formation of Fermi arc states on the surfaces. Here, we demonstrate that these two key signatures show distinct evolutions with the bulk band topology by performing angle-resolved photoemission spectroscopy, supported by first-principles calculations, on transition-metal monophosphides. While Weyl fermion quasiparticles exist only when the chemical potential is located between two saddle points of the Weyl cone features, the Fermi arc states extend in a larger energy scale and are robust across the bulk Lifshitz transitions associated with the recombination of two nontrivial Fermi surfaces enclosing one Weyl point into a single trivial Fermi surface enclosing two Weyl points of opposite chirality. Therefore, in some systems (e.g., NbP), topological Fermi arc states are preserved even if Weyl fermion quasiparticles are absent in the bulk. Our findings not only provide insight into the relationship between the exotic physical phenomena and the intrinsic bulk band topology in Weyl semimetals, but also resolve the apparent puzzle of the different magnetotransport properties observed in TaAs, TaP, and NbP, where the Fermi arc states are similar.

  12. 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.

  13. Spin-orbit scattering visualized in quasiparticle interference

    NASA Astrophysics Data System (ADS)

    Kohsaka, Y.; Machida, T.; Iwaya, K.; Kanou, M.; Hanaguri, T.; Sasagawa, T.

    2017-03-01

    In the presence of spin-orbit coupling, electron scattering off impurities depends on both spin and orbital angular momentum of electrons—spin-orbit scattering. Although some transport properties are subject to spin-orbit scattering, experimental techniques directly accessible to this effect are limited. Here we show that a signature of spin-orbit scattering manifests itself in quasiparticle interference (QPI) imaged by spectroscopic-imaging scanning tunneling microscopy. The experimental data of a polar semiconductor BiTeI are well reproduced by numerical simulations with the T -matrix formalism that include not only scalar scattering normally adopted but also spin-orbit scattering stronger than scalar scattering. To accelerate the simulations, we extend the standard efficient method of QPI calculation for momentum-independent scattering to be applicable even for spin-orbit scattering. We further identify a selection rule that makes spin-orbit scattering visible in the QPI pattern. These results demonstrate that spin-orbit scattering can exert predominant influence on QPI patterns and thus suggest that QPI measurement is available to detect spin-orbit scattering.

  14. Quasi-particle structure of proton-hole cobalt isotopes

    NASA Astrophysics Data System (ADS)

    Gupta, Anuradha; Verma, Preeti; Singh, Suram; Bharti, Arun; Khosa, S. K.; Bhat, G. H.; Sheikh, J. A.

    2015-09-01

    Projected Shell Model calculations have been employed for the description of the ground band in odd mass 57-67Co isotopes. In the present work, quadrupole and monopole pairing interactions as well as quadrupole-quadrupole interactions are effectively included in the Hamiltonian for obtaining various nuclear structure properties using the angular momentum projection technique. The yrast spectra of these isotopes are described as interplay between the angular momentum projected states around the Fermi level. The quasi-particle structure of these nuclei is found to be comprised of different intrinsic K-quantum numbers. Rotational alignments in terms of kinetic moment of inertia (ℑ (1)) have also been discussed. The electromagnetic transition probabilities [ B (E2) and B (M1)] are also obtained in the present work and are found to be in good agreement with the available experimental as well as the other theoretical data, which tests the consistency of the applied projected shell model. The present PSM calculations also report the existence of low lying deformed structure along with the spherical structure at N = 40.

  15. Dynamical Properties of Polymers: Computational Modeling

    SciTech Connect

    CURRO, JOHN G.; ROTTACH, DANA; MCCOY, JOHN D.

    2001-01-01

    The free volume distribution has been a qualitatively useful concept by which dynamical properties of polymers, such as the penetrant diffusion constant, viscosity, and glass transition temperature, could be correlated with static properties. In an effort to put this on a more quantitative footing, we define the free volume distribution as the probability of finding a spherical cavity of radius R in a polymer liquid. This is identical to the insertion probability in scaled particle theory, and is related to the chemical potential of hard spheres of radius R in a polymer in the Henry's law limit. We used the Polymer Reference Interaction Site Model (PRISM) theory to compute the free volume distribution of semiflexible polymer melts as a function of chain stiffness. Good agreement was found with the corresponding free volume distributions obtained from MD simulations. Surprisingly, the free volume distribution was insensitive to the chain stiffness, even though the single chain structure and the intermolecular pair correlation functions showed a strong dependence on chain stiffness. We also calculated the free volume distributions of polyisobutylene (PIB) and polyethylene (PE) at 298K and at elevated temperatures from PRISM theory. We found that PIB has more of its free volume distributed in smaller size cavities than for PE at the same temperature.

  16. Coherent suppression of electromagnetic dissipation due to superconducting quasiparticles.

    PubMed

    Pop, Ioan M; Geerlings, Kurtis; Catelani, Gianluigi; Schoelkopf, Robert J; Glazman, Leonid I; Devoret, Michel H

    2014-04-17

    Owing to the low-loss propagation of electromagnetic signals in superconductors, Josephson junctions constitute ideal building blocks for quantum memories, amplifiers, detectors and high-speed processing units, operating over a wide band of microwave frequencies. Nevertheless, although transport in superconducting wires is perfectly lossless for direct current, transport of radio-frequency signals can be dissipative in the presence of quasiparticle excitations above the superconducting gap. Moreover, the exact mechanism of this dissipation in Josephson junctions has never been fully resolved experimentally. In particular, Josephson's key theoretical prediction that quasiparticle dissipation should vanish in transport through a junction when the phase difference across the junction is π (ref. 2) has never been observed. This subtle effect can be understood as resulting from the destructive interference of two separate dissipative channels involving electron-like and hole-like quasiparticles. Here we report the experimental observation of this quantum coherent suppression of quasiparticle dissipation across a Josephson junction. As the average phase bias across the junction is swept through π, we measure an increase of more than one order of magnitude in the energy relaxation time of a superconducting artificial atom. This striking suppression of dissipation, despite the presence of lossy quasiparticle excitations above the superconducting gap, provides a powerful tool for minimizing decoherence in quantum electronic systems and could be directly exploited in quantum information experiments with superconducting quantum bits.

  17. Coherent suppression of electromagnetic dissipation due to superconducting quasiparticles

    NASA Astrophysics Data System (ADS)

    Pop, Ioan M.; Geerlings, Kurtis; Catelani, Gianluigi; Schoelkopf, Robert J.; Glazman, Leonid I.; Devoret, Michel H.

    2014-04-01

    Owing to the low-loss propagation of electromagnetic signals in superconductors, Josephson junctions constitute ideal building blocks for quantum memories, amplifiers, detectors and high-speed processing units, operating over a wide band of microwave frequencies. Nevertheless, although transport in superconducting wires is perfectly lossless for direct current, transport of radio-frequency signals can be dissipative in the presence of quasiparticle excitations above the superconducting gap. Moreover, the exact mechanism of this dissipation in Josephson junctions has never been fully resolved experimentally. In particular, Josephson's key theoretical prediction that quasiparticle dissipation should vanish in transport through a junction when the phase difference across the junction is π (ref. 2) has never been observed. This subtle effect can be understood as resulting from the destructive interference of two separate dissipative channels involving electron-like and hole-like quasiparticles. Here we report the experimental observation of this quantum coherent suppression of quasiparticle dissipation across a Josephson junction. As the average phase bias across the junction is swept through π, we measure an increase of more than one order of magnitude in the energy relaxation time of a superconducting artificial atom. This striking suppression of dissipation, despite the presence of lossy quasiparticle excitations above the superconducting gap, provides a powerful tool for minimizing decoherence in quantum electronic systems and could be directly exploited in quantum information experiments with superconducting quantum bits.

  18. Quasiparticle band gap of organic-inorganic hybrid perovskites: Crystal structure, spin-orbit coupling, and self-energy effects

    NASA Astrophysics Data System (ADS)

    Gao, Weiwei; Gao, Xiang; Abtew, Tesfaye A.; Sun, Yi-Yang; Zhang, Shengbai; Zhang, Peihong

    2016-02-01

    The quasiparticle band gap is one of the most important materials properties for photovoltaic applications. Often the band gap of a photovoltaic material is determined (and can be controlled) by various factors, complicating predictive materials optimization. An in-depth understanding of how these factors affect the size of the gap will provide valuable guidance for new materials discovery. Here we report a comprehensive investigation on the band gap formation mechanism in organic-inorganic hybrid perovskites by decoupling various contributing factors which ultimately determine their electronic structure and quasiparticle band gap. Major factors, namely, quasiparticle self-energy, spin-orbit coupling, and structural distortions due to the presence of organic molecules, and their influences on the quasiparticle band structure of organic-inorganic hybrid perovskites are illustrated. We find that although methylammonium cations do not contribute directly to the electronic states near band edges, they play an important role in defining the band gap by introducing structural distortions and controlling the overall lattice constants. The spin-orbit coupling effects drastically reduce the electron and hole effective masses in these systems, which is beneficial for high carrier mobilities and small exciton binding energies.

  19. Quasiparticle band structure for the Hubbard systems: Application to. alpha. -CeAl sub 2

    SciTech Connect

    Costa-Quintana, J.; Lopez-Aguilar, F. ); Balle, S. ); Salvador, R. Supercomputer Computations Research Institute, Florida State University, Tallahassee, Florida 32306-4052 )

    1990-04-01

    A self-energy formalism for determining the quasiparticle band structure of the Hubbard systems is deduced. The self-energy is obtained from the dynamically screened Coulomb interaction whose bare value is the correlation energy {ital U}. A method for integrating the Schroedingerlike equation with the self-energy operator is given. The method is applied to the cubic Laves phase of {alpha}-CeAl{sub 2} because it is a clear Hubbard system with a very complex electronic structure and, moreover, this system provides us with sufficient experimental data for testing our method.

  20. 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.

  1. Interplay of Dirac fermions and heavy quasiparticles in solids.

    PubMed

    Höppner, M; Seiro, S; Chikina, A; Fedorov, A; Güttler, M; Danzenbächer, S; Generalov, A; Kummer, K; Patil, S; Molodtsov, S L; Kucherenko, Y; Geibel, C; Strocov, V N; Shi, M; Radovic, M; Schmitt, T; Laubschat, C; Vyalikh, D V

    2013-01-01

    Many-body interactions in crystalline solids can be conveniently described in terms of quasiparticles with strongly renormalized masses as compared with those of non-interacting particles. Examples of extreme mass renormalization are on the one hand graphene, where the charge carriers obey the linear dispersion relation of massless Dirac fermions, and on the other hand heavy-fermion materials where the effective electron mass approaches the mass of a proton. Here we show that both extremes, Dirac fermions, like they are found in graphene and extremely heavy quasiparticles characteristic for Kondo materials, may not only coexist in a solid but can also undergo strong mutual interactions. Using the example of EuRh₂Si₂, we explicitly demonstrate that these interactions can take place at the surface and in the bulk. The presence of the linear dispersion is imposed solely by the crystal symmetry, whereas the existence of heavy quasiparticles is caused by the localized nature of the 4f states.

  2. The dynamic properties of voided polymers

    NASA Astrophysics Data System (ADS)

    Wu, Lei

    2001-11-01

    A laser-Based FEA technique has been developed to determine the complex dynamic elastic moduli of viscoelastic materials. The thesis has systematically studied the laser-based FEA technique. A lot of numerical and experimental features have been analyzed in details to improve the performance of the technique. The topography of the objective function in the parameter space defining by the elastic moduli was understood. The topography of the objective function is directly related to the sensitivity of the inverse technique. The analysis showed that best results are obtained the Young and shear moduli as the parameters for the inversion. The existence of "dead zone" for rectangular sample of low lossy materials is due to insensitivity of surface velocities to the material properties. The shape of the sample and location of measurement points are optimized based on sensitivity analysis. In the thesis, the laser-based FEA technique was calibrated. The results for temperature measurement form 7°C to 40°C and pressure measurement up to 500 psi were presented and discussed. Numerical modeling for layered samples and samples with macroscopic heterogeneity were performed for future experimental investigation.

  3. 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.

  4. Electronic Quasiparticle Renormalization on the Spin Wave Energy Scale

    NASA Astrophysics Data System (ADS)

    Schäfer, J.; Schrupp, D.; Rotenberg, Eli; Rossnagel, K.; Koh, H.; Blaha, P.; Claessen, R.

    2004-03-01

    High-resolution photoemission data of the (110) iron surface reveal the existence of well-defined metallic surface resonances in good correspondence to band calculations. Close to the Fermi level, their dispersion and momentum broadening display anomalies characteristic of quasiparticle renormalization due to coupling to bosonic excitations. Its energy scale exceeds that of phonons by far, and is in striking coincidence with that of the spin wave spectrum in iron. The self-energy behavior thus gives spectroscopic evidence of a quasiparticle mass enhancement due to electron-magnon coupling.

  5. Multiscale theory of collective and quasiparticle modes in quantum nanosystems.

    PubMed

    Ortoleva, P; Iyengar, S S

    2008-04-28

    A quantum nanosystem (such as a quantum dot, nanowire, superconducting nanoparticle, or superfluid nanodroplet) involves widely separated characteristic lengths. These lengths range from the average nearest-neighbor distance between the constituent fermions or bosons, or the lattice spacing for a conducting metal, to the overall size of the quantum nanosystem (QN). This suggests the wave function has related distinct dependencies on the positions of the constituent fermions and bosons. We show how the separation of scales can be used to generate a multiscale perturbation scheme for solving the wave equation. Results for electrons or other fermions show that, to lowest order, the wave function factorizes into an antisymmetric (fermion) part and a symmetric (bosonlike) part. The former manifests the short-range/exclusion-principle behavior, while the latter corresponds to collective behaviors, such as plasmons, which have a boson character. When the constituents are bosons, multiscale analysis shows that, to lowest order, the wave function can also factorize into short- and long-scale parts. However, to ensure that the product wave function has overall symmetric particle label exchange behavior, there could, in principle, be states of the boson nanosystem where both the short- and long-scale factors are either boson- or fermionlike; the latter "dual fermion" states are, due to their exclusion-principle-like character, of high energy (i.e., single particle states cannot be multiply occupied). The multiscale perturbation analysis is used to argue for the existence of a coarse-grained wave equation for bosonlike collective behaviors. Quasiparticles, with effective mass and interactions, emerge naturally as consequences of the long-scale dynamics of the constituent particles. The multiscale framework holds promise for facilitating QN computer simulations and novel approximation schemes.

  6. Light quasiparticles dominate electronic transport in molecular crystal field-effect transistors

    SciTech Connect

    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.

  7. Atomic-Scale Visualization of Quasiparticle Interference on a Type-II Weyl Semimetal Surface

    NASA Astrophysics Data System (ADS)

    Zheng, Hao; Bian, Guang; Chang, Guoqing; Lu, Hong; Xu, Su-Yang; Wang, Guangqiang; Chang, Tay-Rong; Zhang, Songtian; Belopolski, Ilya; Alidoust, Nasser; Sanchez, Daniel S.; Song, Fengqi; Jeng, Horng-Tay; Yao, Nan; Bansil, Arun; Jia, Shuang; Lin, Hsin; Hasan, M. Zahid

    2016-12-01

    We combine quasiparticle interference simulation (theory) and atomic resolution scanning tunneling spectromicroscopy (experiment) to visualize the interference patterns on a type-II Weyl semimetal Mox W1 -xTe2 for the first time. Our simulation based on first-principles band topology theoretically reveals the surface electron scattering behavior. We identify the topological Fermi arc states and reveal the scattering properties of the surface states in Mo0.66 W0.34 Te2 . In addition, our result reveals an experimental signature of the topology via the interconnectivity of bulk and surface states, which is essential for understanding the unusual nature of this material.

  8. Are Quasiparticles and Phonons Identical in Bose-Einstein Condensates?

    NASA Astrophysics Data System (ADS)

    Tsutsui, Kazumasa; Kato, Yusuke; Kita, Takafumi

    2016-12-01

    We study an interacting spinless Bose-Einstein condensate to clarify theoretically whether the spectra of its quasiparticles (one-particle excitations) and collective modes (two-particle excitations) are identical, as concluded by Gavoret and Nozières [Ann. Phys. (N.Y.) 28, 349 (1964)]. We derive analytic expressions for their first and second moments so as to extend the Bijl-Feynman formula for the peak of the collective-mode spectrum to its width (inverse lifetime) and also to the one-particle channel. The obtained formulas indicate that the width of the collective-mode spectrum manifestly vanishes in the long-wavelength limit, whereas that of the quasiparticle spectrum apparently remains finite. We also evaluate the peaks and widths of the two spectra numerically for a model interaction potential in terms of the Jastrow wave function optimized by a variational method. It is thereby found that the width of the quasiparticle spectrum increases towards a constant as the wavenumber decreases. This marked difference in the spectral widths implies that the two spectra are distinct. In particular, the lifetime of the quasiparticles remains finite even in the long-wavelength limit.

  9. Temperature dependence of bag pressure from quasiparticle model

    NASA Astrophysics Data System (ADS)

    Prasad, N.; Singh, C. P.

    2001-03-01

    A quasiparticle model with effective thermal gluon and quark masses is used to derive a temperature /T- and baryon chemical potential /μ-dependent bag constant /B(μ,T). Consequences of such a bag constant are obtained on the equation of state (EOS) for a deconfined quark-gluon plasma (QGP).

  10. Kondo physics from quasiparticle poisoning in Majorana devices

    DOE PAGES

    Plugge, S.; Tsvelik, A. M.; Zazunov, A.; ...

    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

  11. Kondo physics from quasiparticle poisoning in Majorana devices

    SciTech Connect

    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 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.

  12. 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.

  13. Electron Bubbles in Superfluid ^3 He-A: Exploring the Quasiparticle-Ion Interaction

    NASA Astrophysics Data System (ADS)

    Shevtsov, Oleksii; Sauls, J. A.

    2016-11-01

    When an electron is forced into liquid ^3 He, it forms an "electron bubble", a heavy ion with radius, R˜eq 1.5 nm, and mass, M˜eq 100 m_3 , where m_3 is the mass of a ^3 He atom. These negative ions have proven to be powerful local probes of the physical properties of the host quantum fluid, especially the excitation spectra of the superfluid phases. We recently developed a theory for Bogoliubov quasiparticles scattering off electron bubbles embedded in a chiral superfluid that provides a detailed understanding of the spectrum of Weyl Fermions bound to the negative ion, as well as a theory for the forces on moving electron bubbles in superfluid ^3 He-A (Shevtsov and Sauls in Phys Rev B 94:064511, 2016). This theory is shown to provide quantitative agreement with measurements reported by the RIKEN group (Ikegami et al. in Science 341(6141):59, 2013) for the drag force and anomalous Hall effect of moving electron bubbles in superfluid ^3 He-A. In this report, we discuss the sensitivity of the forces on the moving ion to the effective interaction between normal-state quasiparticles and the ion. We consider models for the quasiparticle-ion (QP-ion) interaction, including the hard-sphere potential, constrained random-phase-shifts, and interactions with short-range repulsion and intermediate-range attraction. Our results show that the transverse force responsible for the anomalous Hall effect is particularly sensitive to the structure of the QP-ion potential and that strong short-range repulsion, captured by the hard-sphere potential, provides an accurate model for computing the forces acting on the moving electron bubble in superfluid 3 He-A.

  14. Behavior of quasi-particles on hybrid spaces. Relations to the geometry of geodesics and to the problems of analytic number theory

    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.

  15. REVIEWS OF TOPICAL PROBLEMS: Quasiparticles in strongly correlated electron systems in copper oxides

    NASA Astrophysics Data System (ADS)

    Ovchinnikov, Sergei G.

    1997-10-01

    New experimental and theoretical results on the electronic structure and spectral properties of quasiparticles in copper oxides are reviewed. It is shown that the electronic structure transforms from antiferromagnetic insulators to optimally doped high-temperature superconductors as the doping level is varied. The experimental methods considered are primarily angular resolved photoelectron spectroscopy (ARPES), neutron scattering, and NMR. Two types of electronic structure calculations for data interpretation purposes are considered, namely, exact numerical methods for finite clusters (exact diagonalization and the quantum Monte Carlo method) and approximate schemes for an infinite lattice. As a result, a coherent unified picture emerges, in which magnetic polarons (which are carriers in a weakly doped antiferromagnetic lattice) transform into a system of Fermi quasiparticles dressed in short-range antiferromagnetic-type spin fluctuations. In the region of weakly doped metallic compositions, deviations from Fermi-liquid properties are seen, such as the failure of Luttinger's theorem, shadowy photoemission bands, and the spin pseudogap effect in spectral and thermodynamic measurements. The situation in the neighborhood of the insulator-metal concentration transition is noted to be least understood.

  16. Dynamic strength properties of permeable fibrous materials

    SciTech Connect

    Ivanchuk, A.A.; Karpinos, D.M.; Kondrat'ev, Yu.V.; Nezhentsev, Yu.I.; Rutkovskii, A.E.; Bikernieks, V.Ya.; Peterson, O.O.; Pekhovich, V.A.

    1986-11-01

    The authors assess the porosity and fracture properties of porous samples of molybdenum, tungsten, and steel-Kh18N9T through a variety of mechanical tests including impact, bend, and notch. They study the interplay and interdependence of these properties in view of looking for materials suited for processes of transpiration cooling and sound and vibration damping.

  17. Semiconductor nanostructure properties. Molecular Dynamic Simulations

    NASA Astrophysics Data System (ADS)

    Podolska, N. I.; Zhmakin, A. I.

    2013-08-01

    The need for research is based on the fact that development of non-planar semiconductor nanosystems and nanomaterials with controlled properties is an important scientific and industrial problem. So, final scientific and technological problem is the creation of adequate modern methods and software for growth and properties simulation and optimization of various III-V (GaAs, InAs, InP, InGaAs etc.) nanostructures (e.g. nanowires) with controlled surface morphology, crystal structure, optical, transport properties etc. Accordingly, now we are developing a specialized computer code for atomistic simulation of structural (distribution of atoms and impurities, elastic and force constants, strain distribution etc.) and thermodynamic (mixing energy, interaction energy, surface energy etc.) properties of the nanostructures. Some simulation results are shown too.

  18. Properties of earthquakes generated by fault dynamics

    NASA Technical Reports Server (NTRS)

    Carlson, J. M.; Langer, J. S.

    1989-01-01

    A model for fault dynamics consisting of a uniform chain of blocks and springs pulled slowly across a rough surface is presented. The only nonlinear element of the model is a slip-stick friction force between the blocks and the surface. It is found that this model gives rise to events of all sizes. The numerical evaluation of the distribution of earthquake magnitudes results in a power-law spectrum similar to what is observed in nature. Like certain other dissipative dynamical systems, the observed large fluctuations in earthquake magnitude persist because the system is in a state of marginal stability.

  19. Dark solitons as quasiparticles in trapped condensates

    SciTech Connect

    Brazhnyi, V. A.; Konotop, V. V.; Pitaevskii, L. P.

    2006-05-15

    We present a theory of dark soliton dynamics in trapped quasi-one-dimensional Bose-Einstein condensates, which is based on the local-density approximation. The approach is applicable for arbitrary polynomial nonlinearities of the mean-field equation governing the system as well as to arbitrary polynomial traps. In particular, we derive a general formula for the frequency of the soliton oscillations in confining potentials. A special attention is dedicated to the study of the soliton dynamics in adiabatically varying traps. It is shown that the dependence of the amplitude of oscillations vs the trap frequency (strength) is given by the scaling law X{sub 0}{proportional_to}{omega}{sup -{gamma}} where the exponent {gamma} depends on the type of the two-body interactions, on the exponent of the polynomial confining potential, on the density of the condensate, and on the initial soliton velocity. Analytical results obtained within the framework of the local-density approximation are compared with the direct numerical simulations of the dynamics, showing a remarkable match. Various limiting cases are addressed. In particular for the slow solitons we computed a general formula for the effective mass and for the frequency of oscillations.

  20. Quasiparticle Approach to Molecules Interacting with Quantum Solvents

    NASA Astrophysics Data System (ADS)

    Lemeshko, Mikhail

    2017-03-01

    Understanding the behavior of molecules interacting with superfluid helium represents a formidable challenge and, in general, requires approaches relying on large-scale numerical simulations. Here, we demonstrate that experimental data collected over the last 20 years provide evidence that molecules immersed in superfluid helium form recently predicted angulon quasiparticles [Phys. Rev. Lett. 114, 203001 (2015), 10.1103/PhysRevLett.114.203001]. Most important, casting the many-body problem in terms of angulons amounts to a drastic simplification and yields effective molecular moments of inertia as straightforward analytic solutions of a simple microscopic Hamiltonian. The outcome of the angulon theory is in good agreement with experiment for a broad range of molecular impurities, from heavy to medium-mass to light species. These results pave the way to understanding molecular rotation in liquid and crystalline phases in terms of the angulon quasiparticle.

  1. Quasiparticle second-order viscous hydrodynamics from kinetic theory

    NASA Astrophysics Data System (ADS)

    Tinti, Leonardo; Jaiswal, Amaresh; Ryblewski, Radoslaw

    2017-03-01

    We present the derivation of second-order relativistic viscous hydrodynamics from an effective Boltzmann equation for a system consisting of quasiparticles of a single species. We consider temperature-dependent masses of the quasiparticles and devise a thermodynamically consistent framework to formulate second-order evolution equations for shear and bulk viscous pressure corrections. The main advantage of this formulation is that one can consistently implement a realistic equation of state of the medium within the framework of kinetic theory. Specializing to the case of a one-dimensional purely longitudinal boost-invariant expansion, we study the effect of this new formulation on the viscous hydrodynamic evolution of strongly interacting matter formed in relativistic heavy-ion collisions.

  2. Quasiparticle spin resonance and coherence in superconducting aluminium

    NASA Astrophysics Data System (ADS)

    Quay, C. H. L.; Weideneder, M.; Chiffaudel, Y.; Strunk, C.; Aprili, M.

    2015-10-01

    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.

  3. Quasiparticle Approach to Molecules Interacting with Quantum Solvents.

    PubMed

    Lemeshko, Mikhail

    2017-03-03

    Understanding the behavior of molecules interacting with superfluid helium represents a formidable challenge and, in general, requires approaches relying on large-scale numerical simulations. Here, we demonstrate that experimental data collected over the last 20 years provide evidence that molecules immersed in superfluid helium form recently predicted angulon quasiparticles [Phys. Rev. Lett. 114, 203001 (2015)PRLTAO0031-900710.1103/PhysRevLett.114.203001]. Most important, casting the many-body problem in terms of angulons amounts to a drastic simplification and yields effective molecular moments of inertia as straightforward analytic solutions of a simple microscopic Hamiltonian. The outcome of the angulon theory is in good agreement with experiment for a broad range of molecular impurities, from heavy to medium-mass to light species. These results pave the way to understanding molecular rotation in liquid and crystalline phases in terms of the angulon quasiparticle.

  4. Quasiparticle excitations in superdeformed [sup 192]Hg

    SciTech Connect

    Fallon, P. ); Lauritsen, T.; Ahmad, I.; Carpenter, M.P. ); Cederwall, B.; Clark, R.M. ); Crowell, B. ); Deleplanque, M.A.; Diamond, R.M. ); Gall, B.; Hannachi, F. ); Henry, R.G.; Janssens, R.V.F.; Khoo, T.L. ); Korichi, A. ); Lee, I.Y.; Macchiavelli, A.O. (Nuclear Science Division, Lawrence

    1995-04-01

    For the first time, two excited superdeformed (SD) bands have been observed in the double closed shell superdeformed nucleus [sup 192]Hg. One of the SD bands exhibits a pronounced peak in the dynamic moment of inertia which is interpreted as a crossing between two excited SD configurations involving the [ital N]=7 intruder and the [512]5/2 orbitals. This is only the second occurrence of such a crossing in a SD nucleus around [ital A]=190. The second excited SD band has near identical transition energies to an excited SD band in [sup 191]Hg.

  5. Dynamical properties of the Lorentz gas

    NASA Astrophysics Data System (ADS)

    Sharma, K. C.; Ranganathan, S.; Egelstaff, P. A.; Soper, A. K.

    1987-07-01

    A Lorentz gas interacting with a Lennard-Jones (LJ) potential and obeying classical equations of motion has been simulated by the molecular-dynamics method. A system of 255 Ar particles and one H2 molecule at a reduced Ar density 0.413 and temperature 2.475 is simplified by allowing the ``argon'' to have infinite mass, and the hydrogen molecule interacts with Ar atoms via the LJ potential. The simulated incoherent dynamic structure factor Ss(Q,ω) for the hydrogen molecule, which is corrected for the rotational states, is found to be in reasonable agreement with the experimental data of Egelstaff et al. (unpublished). One-parameter phenomenological model calculations are also compared to these data.

  6. Polyunsaturation in lipid membranes: dynamic properties and lateral pressure profiles.

    PubMed

    Ollila, Samuli; Hyvönen, Marja T; Vattulainen, Ilpo

    2007-03-29

    We elucidate the influence of unsaturation on single-component membrane properties, focusing on their dynamical aspects and lateral pressure profiles across the membrane. To this end, we employ atomistic molecular dynamics simulations to study five different membrane systems with varying degrees of unsaturation, starting from saturated membranes and systematically increasing the level of unsaturation, ending up with a bilayer of phospholipids containing the docosahexaenoic acid. For an increasing level of unsaturation, we find considerable effects on dynamical properties, such as accelerated dynamics of the phosphocholine head groups and glycerol backbones and speeded up rotational dynamics of the lipid molecules. The lateral pressure profile is found to be altered by the degree of unsaturation. For an increasing number of double bonds, the peak in the middle of the bilayer decreases. This is compensated for by changes in the membrane-water interface region in terms of increasing peak heights of the lateral pressure profile. Implications of the findings are briefly discussed.

  7. Dirac-graphene quasiparticles in strong slow-light pulse

    NASA Astrophysics Data System (ADS)

    Golovinski, P. A.; Astapenko, V. A.; Yakovets, A. V.

    2017-02-01

    An analytical Volkov's solution of the massless Dirac equation for graphene in the field of slow-light pulse with arbitrary time dependence is obtained. Exact solutions are presented for special cases of monochromatic field and a single-cycle pulse. Following the Fock-Schwinger proper time method, the Green's function for quasiparticles is derived with the account of the influence an external classical electromagnetic wave field.

  8. The rate of quasiparticle recombination probes the onset of coherence in cuprate superconductors

    DOE PAGES

    Hinton, J. P.; Thewalt, E.; Alpichshev, Z.; ...

    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

  9. The rate of quasiparticle recombination probes the onset of coherence in cuprate superconductors.

    PubMed

    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

    2016-04-13

    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, 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.

  10. Phases of QCD, thermal quasiparticles, and dilepton radiation from a fireball

    NASA Astrophysics Data System (ADS)

    Renk, Thorsten; Schneider, Roland; Weise, Wolfram

    2002-07-01

    We calculate dilepton production rates from a fireball adapted to the kinematical conditions realized in ultrarelativistic heavy-ion collisions over a broad range of beam energies. The freeze-out state of the fireball is fixed by hadronic observables. We use this information combined with the initial geometry of the collision region to follow the space-time evolution of the fireball. Assuming entropy conservation, its bulk thermodynamic properties can then be uniquely obtained once the equation of state (EOS) is specified. The high-temperature quark-gluon plasma (QGP) phase is modeled by a nonperturbative quasiparticle model that incorporates a phenomenological confinement description, adapted to lattice QCD results. For the hadronic phase, we interpolate the EOS into the region where a resonance gas approach seems applicable, keeping track of a possible overpopulation of the pion phase space. In this way, the fireball evolution is specified without reference to dilepton data, thus eliminating it as an adjustable parameter in the rate calculations. Dilepton emission in the QGP phase is then calculated within the quasiparticle model. In the hadronic phase, both temperature and finite baryon density effects on the photon spectral function are incorporated. Existing dilepton data from CERES at 158 and 40 A GeV Pb-Au collisions are well described, and a prediction for the PHENIX setup at RHIC for (s)=200A GeV is given.

  11. 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.

  12. The Quasiparticle Puzzle: Reconciling ARPES and FTSTS Studies of Bi2212

    SciTech Connect

    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.

  13. The rate of quasiparticle recombination probes the onset of coherence in cuprate superconductors

    PubMed Central

    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

  14. Correlation of Microstructure, Chip-Forming Properties, and Dynamic Torsional Properties in Free-Machining Steels

    NASA Astrophysics Data System (ADS)

    Kim, Yongjin; Kim, Hyunmin; Kang, Minju; Rhee, Kiho; Shin, Sang Yong; Lee, Sunghak

    2013-10-01

    Four free-machining steels were fabricated by varying volume fractions of MnS and soft metal additives of Pb and Bi, and their microstructures, tensile properties, chip-forming properties, and dynamic torsional properties were analyzed. Machining and dynamic torsional tests were conducted on the four steels to investigate chip-forming and dynamic torsional properties, respectively. In the Pb-S- and Bi-S-based steels, the chip thickness and ridge area of the 1st chip obtained from the machining test were smaller than in the S-based steels and were not changed much after repeated machining processes. These chip-forming properties were closely related with dynamic torsional properties. Dynamic maximum shear strains of the Pb-S- and Bi-S-based steels were higher than those of the S-based steels, while dynamic maximum shear stresses were lower, thereby leading to the relatively homogeneous dynamic shear deformation and to the better chip-forming properties and machinability.

  15. Realization of a primary-filling e/3 quasiparticle interferometer

    NASA Astrophysics Data System (ADS)

    Camino, F. E.; Zhou, W.; Goldman, V. J.

    2007-03-01

    We report experiments on a quasiparticle interferometer where the entire system is on the f=1/3 primary fractional quantum Hall plateau. Electron-beam lithography is used to define an electron island separated from the 2D bulk by two wide constrictions, much less depleted than in our prior work [1]. This results in the entire electron island being at filling f=1/3 under quantum-coherent tunneling conditions. For the first time in such devices we report interferometric Aharonov-Bohm-like conductance oscillations. The flux and charge periods of the interferometer device are calibrated with electrons in the integer regime. In the fractional regime, we observe magnetic flux and charge periods h/e and e/3, respectively, corresponding to creation of one quasielectron in the island. These periods are the same as in quantum antidots, but the quasiparticle path encloses no electron vacuum in the interferometer. Quantum theory predicts a 3h/e flux period for charge e/3, integer statistics particles. Accordingly, the observed periods demonstrate anyonic statistics of Laughlin quasiparticles. [1] F. E. Camino et al., PRL 95, 246802 (2005); PRB 72, 075342 (2005).

  16. Dirac charge dynamics in graphene by infrared spectroscopy

    SciTech Connect

    Martin, Michael C; Li, Z.Q.; Henriksen, E.A.; Jiang, Z.; Hao, Z.; Martin, Michael C; Kim, P.; Stormer, H.L.; Basov, Dimitri N.

    2008-04-29

    A remarkable manifestation of the quantum character of electrons in matter is offered by graphene, a single atomic layer of graphite. Unlike conventional solids where electrons are described with the Schrödinger equation, electronic excitations in graphene are governed by the Dirac hamiltonian. Some of the intriguing electronic properties of graphene, such as massless Dirac quasiparticles with linear energy-momentum dispersion, have been confirmed by recent observations. Here, we report an infrared spectromicroscopy study of charge dynamics in graphene integrated in gated devices. Our measurements verify the expected characteristics of graphene and, owing to the previously unattainable accuracy of infrared experiments, also uncover significant departures of the quasiparticle dynamics from predictions made for Dirac fermions in idealized, free-standing graphene. Several observations reported here indicate the relevance of many-body interactions to the electromagnetic response of graphene.

  17. Optical techniques for determining dynamic material properties

    SciTech Connect

    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.

  18. Weak-coupling analysis of quasiparticle excitations in Sr2RuO4 along the Γ -M cut

    NASA Astrophysics Data System (ADS)

    Deisz, J. J.; Kidd, T. E.

    2017-01-01

    We examine normal-state quasiparticle excitations along the Γ -M cut in momentum space for the putative p -wave superconductor Sr2RuO4 on the basis of fluctuation exchange approximation calculations. We take as input first-principles derived parameters for the band structure and spin-orbit and electron-electron interactions. The numerical results are in excellent agreement with data from photoemission experiments and provide insight into the underlying quasiparticle properties. We find that, despite the correlation-induced effective mass increase near the Fermi surface, the full β and γ bandwidths are, if anything, increased by correlations. Furthermore, for the γ band we find anomalous lifetime broadening and a significant temperature of variation of unoccupied state quasiparticle energies for temperatures between 25 and 100 K, both of which are accounted for by the momentum dependence of the electron self-energy. In addition to aiding our understanding of experimental data, these results point to the challenge of assigning appropriate Fermi-liquid parameters or momentum-independent self-energies for schemes that require such approximations in order to model Sr2RuO4 .

  19. Meteoroids at 1 AU: Dynamic and Properties

    NASA Astrophysics Data System (ADS)

    McDonnell, J. A. M.; McBride, N.

    1996-12-01

    Lines of evidence from both retrieved spacecraft and meteoroid studies have been examined to define the properties and understanding of the particulate impact environment at 1 AU. Key studies include: From LDEF and Eureca experiments comprising both thin foils and thick targets, exposed under identical exposures, have permitted physical properties of the meteoroids to be deduced such as shape factor and density. Comparison of such detectors pointing in different directions on the same spacecraft permits the velocity of meteoroids to be assessed and compared with that of radar meteoroids. Results are compared with velocity distributions currently used for ESABASE. Comparison of science experiments exposed on LDEF and Eureca, where different altitude stabilisation configurations apply, leads to a measure for the upper limit of space debris without recourse to chemical analyses. Radar meteoroids provide the only effective measure of the velocity distribution at 1 AU; but the meteor phenomenon differs (in sensitivity to velocity) from the impact cratering. Modelling has been performed, therefore, to derive Apex to Anti-Apex flux distributions appropriate to spacecraft environment modelling as in e.g. ESABASE. High sensitivity in-situ detectors in deep space, in particular HEOS II and Pioneers 8 and 9, provide evidence of the changing distributions and directivity of meteoroids and a swing to beta meteoroids which are being expelled from the solar system. Advances in the characterisation of these populations are presented.

  • Global Dynamical Properties of the Yeast Cell Cycle Network

    NASA Astrophysics Data System (ADS)

    Tang, Chao

    2004-03-01

    The interactions between proteins, DNA, and RNA in living cells constitute molecular networks that govern various cellular functions. To investigate the global dynamical properties and stabilities of such networks, we studied the network regulating the cell division (cell cycle) of the budding yeast. With the use of both discrete (Boolean) and continuous (ODEs) dynamical models, it was demonstrated that the cell-cycle network is extremely stable and robust for its function. The biological stationary state--the G1 state--is a global attractor of the dynamics. The biological pathway--the cell-cycle sequence of protein states--is a globally attracting trajectory of the dynamics. These properties are largely preserved with respect to small perturbations to the network. These results suggest that cellular regulatory networks are robustly designed for their functions.

    1. 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 %.

    2. Dynamic and rheological properties of soft biological cell suspensions

      PubMed Central

      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

    3. Dynamical Properties of Collisionless Star Streams

      NASA Astrophysics Data System (ADS)

      Carlberg, R. G.

      2015-02-01

      A sufficiently extended satellite in the tidal field of a host galaxy loses mass to create nearly symmetric leading and trailing tidal streams. We study the case in which tidal heating drives mass loss from a low mass satellite. The stream effectively has two dynamical components, a common angular momentum core superposed with episodic pulses with a broader angular momentum distribution. The pulses appear as spurs on the stream, oscillating above and below the stream centerline, stretching and blurring in configuration space as they move away from the cluster. Low orbital eccentricity streams are smoother and have less differential motion than high eccentricity streams. The tail of a high eccentricity stream can develop a fan of particles that wraps around at apocenter in a shell feature. We show that scaling the essentially stationary action-angle variables with the cube root of the satellite mass allows a low mass satellite stream to accurately predict the features in the stream from a satellite a thousand times more massive. As a practical astrophysical application, we demonstrate that narrow gaps in a moderate eccentricity stream, such as GD-1, blur out to 50% contrast over approximately six radial periods. A high eccentricity stream, such as Pal 5, will blur small gaps in only two radial orbits as can be understood from the much larger dispersion of angular momentum in the stream.

    4. Dynamical properties of water-methanol solutions

      NASA Astrophysics Data System (ADS)

      Mallamace, Francesco; Corsaro, Carmelo; Mallamace, Domenico; Vasi, Cirino; Vasi, Sebastiano; Stanley, H. Eugene

      2016-02-01

      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.

    5. Dynamical properties in glass forming polymers

      NASA Astrophysics Data System (ADS)

      Crupi, V.; Majolino, D.; Migliardo, P.; Venuti, V.

      1998-07-01

      Raman low-frequency depolarized light scattering measurements were performed on polymers, namely isotactic polypropylene (iPP), polyethylene (PE) and their blends with hydrogenated oligo cyclo pentadiene (HOCP) at the melting point. In the solid state these blends have a lamellar morphology, crystalline iPP layers alternating to amorphous iPP + HOCP layers. Detailed study of the experimental data showed the main role played by the effective vibrational density of states in comparison with the reorientational diffusion contribution. On the other hand the existence of a boson peak, characteristic of glass forming systems, whose centre-frequency shifts towards higher values, increasing the percentage of HOCP, denotes the disorder effect connected with the presence of this component in the polymeric blends, the occurrence of which is also shown by the evolution of the dynamical correlation length, Rc. Furthermore, in the very low-frequency range a crossover ( ωco˜0.1 THz) from a spectral phonon-like contribution to a fracton-like contribution is detected.

    6. Excitation spectra and wave functions of quasiparticle bound states in bilayer Rashba superconductors

      NASA Astrophysics Data System (ADS)

      Higashi, Yoichi; Nagai, Yuki; Yoshida, Tomohiro; Kato, Masaru; Yanase, Youichi

      2015-11-01

      We study the excitation spectra and the wave functions of quasiparticle bound states at a vortex and an edge in bilayer Rashba superconductors under a magnetic field. In particular, we focus on the quasiparticle states at the zero energy in the pair-density wave state in a topologically non-trivial phase. We numerically demonstrate that the quasiparticle wave functions with zero energy are localized at both the edge and the vortex core if the magnetic field exceeds the critical value.

    7. OPTICAL AND DYNAMIC PROPERTIES OF UNDOPED AND DOPED SEMICONDUCTOR NANOSTRUCTURES

      SciTech Connect

      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.

    8. Dynamic properties of the posterior cricoarytenoid muscle.

      PubMed

      Cooper, D S; Shindo, M; Sinha, U; Hast, M H; Rice, D H

      1994-12-01

      The aim of this research was to investigate the contractile properties of the posterior cricoarytenoid (PCA) muscle. Simultaneous measurements were made of the isometric force, temperature, and electromyographic activity of the dorsal cricoarytenoid muscle of anesthetized dogs during supramaximal stimulation of the recurrent laryngeal nerve for twitch and tetanic contraction. The conduction delay between stimulation of the recurrent nerve at the level of the larynx and the onset of the muscle action potential averaged 2.0 +/- 0.2 milliseconds (ms), and the latent period between the onset of electrical activity of the muscle and the onset of contraction had a mean duration of 3.3 +/- 0.8 ms. The mean of isometric contraction times found was 33.3 +/- 2.0 ms, shorter than most previous studies of canine PCA muscle. Tetanic frequency defined as smooth contraction was higher than previous estimates. Considerations of scaling of physiological time based on animal mass were applied to analysis of the experimental findings to make possible systematic comparison of previous findings across species and animal size.

    9. Evidence of a Nonequilibrium Distribution of Quasiparticles in the Microwave Response of a Superconducting Aluminum Resonator

      NASA Astrophysics Data System (ADS)

      de Visser, P. J.; Goldie, D. J.; Diener, P.; Withington, S.; Baselmans, J. J. A.; Klapwijk, T. M.

      2014-01-01

      In a superconductor, absorption of photons with an energy below the superconducting gap leads to redistribution of quasiparticles over energy and thus induces a strong nonequilibrium quasiparticle energy distribution. We have measured the electrodynamic response, quality factor, and resonant frequency of a superconducting aluminium microwave resonator as a function of microwave power and temperature. Below 200 mK, both the quality factor and resonant frequency decrease with increasing microwave power, consistent with the creation of excess quasiparticles due to microwave absorption. Counterintuitively, above 200 mK, the quality factor and resonant frequency increase with increasing power. We demonstrate that the effect can only be understood by a nonthermal quasiparticle distribution.

    10. Vanishing quasiparticle density in a hybrid Al/Cu/Al single-electron transistor

      NASA Astrophysics Data System (ADS)

      Saira, O.-P.; Kemppinen, A.; Maisi, V. F.; Pekola, J. P.

      2012-01-01

      The achievable fidelity of many nanoelectronic devices based on superconducting aluminum is limited by either the density of residual nonequilibrium quasiparticles nqp or the density of quasiparticle states in the gap, characterized by Dynes parameter γ. We infer upper bounds nqp<0.033μm-3 and γ<1.6×10-7 from transport measurements performed on Al/Cu/Al single-electron transistors, improving previous results by an order of magnitude. Owing to efficient microwave shielding and quasiparticle relaxation, a typical number of quasiparticles in the superconducting leads is zero.

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

      NASA Astrophysics Data System (ADS)

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

      2008-10-01

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

    12. 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.

    13. Speeding up GW Calculations to Meet the Challenge of Large Scale Quasiparticle Predictions

      PubMed Central

      Gao, Weiwei; Xia, Weiyi; Gao, Xiang; Zhang, Peihong

      2016-01-01

      Although the GW approximation is recognized as one of the most accurate theories for predicting materials excited states properties, scaling up conventional GW calculations for large systems remains a major challenge. We present a powerful and simple-to-implement method that can drastically accelerate fully converged GW calculations for large systems, enabling fast and accurate quasiparticle calculations for complex materials systems. We demonstrate the performance of this new method by presenting the results for ZnO and MgO supercells. A speed-up factor of nearly two orders of magnitude is achieved for a system containing 256 atoms (1024 valence electrons) with a negligibly small numerical error of ±0.03 eV. Finally, we discuss the application of our method to the GW calculations for 2D materials. PMID:27833140

    14. Mass properties measurement system: Dynamics and statics measurements

      NASA Technical Reports Server (NTRS)

      Doty, Keith L.

      1993-01-01

      This report presents and interprets experimental data obtained from the Mass Properties Measurement System (MPMS). Statics measurements yield the center-of-gravity of an unknown mass and dynamics measurements yield its inertia matrix. Observations of the MPMS performance has lead us to specific design criteria and an understanding of MPMS limitations.

    15. Electron Heating and Quasiparticle Tunnelling in Superconducting Charge Qubits

      NASA Technical Reports Server (NTRS)

      Shaw, M. D.; Bueno, J.; Delsing, P.; Echternach, P. M.

      2008-01-01

      We have directly measured non-equilibrium quasiparticle tunnelling in the time domain as a function of temperature and RF carrier power for a pair of charge qubits based on the single Cooper-pair box, where the readout is performed with a multiplexed quantum capacitance technique. We have extracted an effective electron temperature for each applied RF power, using the data taken at the lowest power as a reference curve. This data has been fit to a standard T? electron heating model, with a reasonable correspondence with established material parameters.

    16. Anomalous quasiparticle lifetime in graphite: band structure effects.

      PubMed

      Spataru, C D; Cazalilla, M A; Rubio, A; Benedict, L X; Echenique, P M; Louie, S G

      2001-12-10

      We report ab initio calculations of quasiparticle lifetimes in graphite, as determined from the imaginary part of the self-energy operator within the GW approximation. The inverse lifetime in the energy range from 0.5 to 3.5 eV above the Fermi level presents significant deviations from the quadratic behavior naively expected from Fermi liquid theory. The deviations are explained in terms of the unique features of the band structure of this material. We also discuss the experimental results from different groups and make some predictions for future experiments.

    17. Finite amplitude method for the quasiparticle random-phase approximation

      SciTech Connect

      Avogadro, Paolo; Nakatsukasa, Takashi

      2011-07-15

      We present the finite amplitude method (FAM), originally proposed in Ref. [17], 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 {sup 174}Sn, modifying the hfbrad code, to demonstrate the accuracy, feasibility, and usefulness of the FAM.

    18. Investigations of surface structural, dynamical, and magnetic properties of systems exhibiting multiferroicity, and topological phases by helium scattering spectroscopies

      SciTech Connect

      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

    19. Model for nodal quasiparticle scattering in a disordered vortex lattice

      NASA Astrophysics Data System (ADS)

      Maltseva, Marianna; Coleman, Piers

      2008-03-01

      Recent experiments by T. Hanaguri et al. on underdoped Ca2-xNaxCuO2Cl2 [1] have observed quasiparticle interference effects [2], which are sensitive to the sign of the d-wave order parameter. In a magnetic field, they observe a sizable transfer of scattering spectral weight from scattering events between anti-nodes of opposite sign to scattering events between anti-nodes of the same sign. We interpret high momentum phase-coherent scattering in terms of the quasiparticle scattering off the vortex walls. The reduction of scattering at even-odd scattering points indicates that the vortices ``screen'' some of the underlying impurity scattering, as the impurities get trapped inside the vortex cores. [1] T. Hanaguri, Y. Kohsaka, J. C. Davis, C. Lupien, I. Yamada, M. Azuma, M. Takano, K. Ohishi, M. Ono, H. Takagi, cond-mat/07083728. [2] Y. Kohsaka, C. Taylor, K. Fujita, A. Schmidt, C. Lupien, T. Hanaguri, M. Azuma, M. Takano, H. Eisaki, H. Takagi, S. Uchida, J. C. Davis, Science 315, 1380-1385 (2007).

    20. Quasiparticle-mediated spin Hall effect in a superconductor

      NASA Astrophysics Data System (ADS)

      Wakamura, Taro

      Superconductivity often brings novel phenomena to spintronics. According to theoretical predictions, superconductivity may enhance the spin Hall effect (SHE) due to the increase in the resistance of superconducting quasiparticles which mediate spin transport in superconductors. In this work, we show a first experimental observation of quasiparticle-mediated SHE in a superconducting NbN, which exhibits an enormous enhancement below the superconducting critical temperature (TC = 10 K). We fabricated a lateral device structure composed of Py (NiFe) and NbN wires bridged by a nonmagnetic Cu wire. A pure spin current is generated in the Cu bridge by a spin injection current (I) between the Py and the Cu, and absorbed into the NbN wire. The absorbed spin currents are converted into charge currents via the inverse SHE, thereby generating the inverse SH voltage (VISHE) . When NbN is in the normal state at 20 K (>TC) , inverse SH signals ΔRISHE (RISHE ≡VISHE / I) are independent of I. However, at 3 K (

    1. Transverse thermoelectric response as a probe for existence of quasiparticles

      NASA Astrophysics Data System (ADS)

      Schattner, Yoni; Oganesyan, Vadim; Orgad, Dror

      2016-12-01

      The electrical Hall conductivities of any anisotropic interacting system with reflection symmetry obey σx y=-σy x . In contrast, we show that the analogous relation between the transverse thermoelectric Peltier coefficients, αx y=-αy x , does not generally hold in the same system. This fact may be traced to interaction contributions to the heat current operator and the mixed nature of the thermoelectric response functions. Remarkably, however, it appears that emergence of quasiparticles at low temperatures forces αx y=-αy x . This suggests that quasiparticle-free ground states (so-called non-Fermi liquids) may be detected by examining the relationship between αx y and αy x in the presence of reflection symmetry and microscopic anisotropy. These conclusions are based on the following results. (i) The relation between the Peltier coefficients is exact for elastically scattered noninteracting particles. (ii) It holds approximately within Boltzmann theory for interacting particles when elastic scattering dominates over inelastic processes. In a disordered Fermi liquid, the latter lead to deviations that vanish as T3. (iii) We calculate the thermoelectric response in a model of weakly coupled spin-gapped Luttinger liquids and obtain strong breakdown of antisymmetry between the off-diagonal components of α ̂. We also find that the Nernst signal in this model is enhanced by interactions and can change sign as function of magnetic field and temperature.

    2. 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.

    3. Quasiparticle explanation of the weak-thermalization regime under quench in a nonintegrable quantum spin chain

      NASA Astrophysics Data System (ADS)

      Lin, Cheng-Ju; Motrunich, Olexei I.

      2017-02-01

      The eigenstate thermalization hypothesis provides one picture of thermalization in a quantum system by looking at individual eigenstates. However, it is also important to consider how local observables reach equilibrium values dynamically. Quench protocol is one of the settings to study such questions. A recent numerical study [Bañuls, Cirac, and Hastings, Phys. Rev. Lett. 106, 050405 (2007), 10.1103/PhysRevLett.106.050405] of a nonintegrable quantum Ising model with longitudinal field under such a quench setting found different behaviors for different initial quantum states. One particular case called the "weak-thermalization" regime showed apparently persistent oscillations of some observables. Here we provide an explanation of such oscillations. We note that the corresponding initial state has low energy density relative to the ground state of the model. We then use perturbation theory near the ground state and identify the oscillation frequency as essentially a quasiparticle gap. With this quasiparticle picture, we can then address the long-time behavior of the oscillations. Upon making additional approximations which intuitively should only make thermalization weaker, we argue that the oscillations nevertheless decay in the long-time limit. As part of our arguments, we also consider a quench from a BEC to a hard-core boson model in one dimension. We find that the expectation value of a single-boson creation operator oscillates but decays exponentially in time, while a pair-boson creation operator has oscillations with a t-3 /2 decay in time. We also study dependence of the decay time on the density of bosons in the low-density regime and use this to estimate decay time for oscillations in the original spin model.

    4. Evolution properties of the community members for dynamic networks

      NASA Astrophysics Data System (ADS)

      Yang, Kai; Guo, Qiang; Li, Sheng-Nan; Han, Jing-Ti; Liu, Jian-Guo

      2017-03-01

      The collective behaviors of community members for dynamic social networks are significant for understanding evolution features of communities. In this Letter, we empirically investigate the evolution properties of the new community members for dynamic networks. Firstly, we separate data sets into different slices, and analyze the statistical properties of new members as well as communities they joined in for these data sets. Then we introduce a parameter φ to describe community evolution between different slices and investigate the dynamic community properties of the new community members. The empirical analyses for the Facebook, APS, Enron and Wiki data sets indicate that both the number of new members and joint communities increase, the ratio declines rapidly and then becomes stable over time, and most of the new members will join in the small size communities that is s ≤ 10. Furthermore, the proportion of new members in existed communities decreases firstly and then becomes stable and relatively small for these data sets. Our work may be helpful for deeply understanding the evolution properties of community members for social networks.

    5. Statistical properties of chaotic dynamical systems which exhibit strange attractors

      SciTech Connect

      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.

    6. Dynamic Mechanical Properties of Natural Rubber/Polyaniline Composites

      NASA Astrophysics Data System (ADS)

      Najidha, S.; Predeep, P.; Saxena, N. S.

      2008-04-01

      The Dynamic Mechanical properties of polymer composite containing Natural Rubber (NR) as the matrix and polyaniline as filler has been studied. The composites were prepared by mechanical mixing in a roll mill and vulcanized in a hot press. The dynamic modulus such as tanδ, storage modulus and loss modulus of the composite were evaluated. The glass transition (Tg) temperature of the Natural Rubber phase in the composite was shifted to lower temperature indicating that the polyaniline content strongly affects the behavior of the composite. Addition of polyaniline lowered the crosslinking degree, but produced a reinforcing effect in the elastomer.

    7. 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.

    8. Optical-lattice-influenced geometry of quasi-two-dimensional binary condensates and quasiparticle spectra

      NASA Astrophysics Data System (ADS)

      Suthar, K.; Angom, D.

      2016-06-01

      We explore the collective excitation of two-species Bose-Einstein condensates (TBECs) confined in quasi-two-dimensional optical lattices. For this we use a set of coupled discrete nonlinear Schrödinger equations to describe the system and we employ Hartree-Fock-Bogoliubov theory with the Popov approximation to analyze the quasiparticle spectra at zero temperature. The ground-state geometry, evolution of quasiparticle energies, structure of quasiparticle amplitudes, and dispersion relations are examined in detail. We observe that the TBEC acquires a side-by-side density profile when it is tuned from the miscible to the immiscible phase. In addition, the quasiparticle energies are softened as the system is tuned towards phase separation, but harden after phase separation and mode degeneracies are lifted. In terms of structure, in the miscible phase the quasiparticles have well-defined azimuthal quantum numbers, but that is not the case for the immiscible phase.

    9. Charge separation at nanoscale interfaces: Energy-level alignment including two-quasiparticle interactions

      SciTech Connect

      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.

    10. Quasiparticle Self-Recombination in Double STJs Strip X-ray Detectors

      SciTech Connect

      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.

    11. The rate of quasiparticle recombination probes the onset of coherence in cuprate superconductors

      SciTech Connect

      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.; Bonn, D. A.; Hardy, W. N.; Liang, Ruixing; Gedik, N.; Greven, M.; Lanzara, A.; Orenstein, J.

      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, 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.

    12. Relating Dynamic Properties to Atomic Structure in Metallic Glasses

      SciTech Connect

      Sheng, H.W.; Ma, E.; Kramer, Matthew J.

      2012-07-18

      Atomic packing in metallic glasses is not completely random but displays various degrees of structural ordering. While it is believed that local structures profoundly affect the properties of glasses, a fundamental understanding of the structure–property relationship has been lacking. In this article, we provide a microscopic picture to uncover the intricate interplay between structural defects and dynamic properties of metallic glasses, from the perspective of computational modeling. Computational methodologies for such realistic modeling are introduced. Exploiting the concept of quasi-equivalent cluster packing, we quantify the structural ordering of a prototype metallic glass during its formation process, with a new focus on geometric measures of subatomic “voids.” Atomic sites connected with the voids are found to be crucial in terms of understanding the dynamic, including vibrational and atomic transport, properties. Normal mode analysis is performed to reveal the structural origin of the anomalous boson peak (BP) in the vibration spectrum of the glass, and its correlation with atomic packing cavities. Through transition-state search on the energy landscape of the system, such structural disorder is found to be a facilitating factor for atomic diffusion, with diffusion energy barriers and diffusion pathways significantly varying with the degree of structural relaxation/ordering. The implications of structural defects for the mechanical properties of metallic glasses are also discussed.

    13. Ab initio electronic and lattice dynamical properties of cerium dihydride

      NASA Astrophysics Data System (ADS)

      Gurel, Tanju; Eryigit, Resul

      2007-03-01

      The rare-earth metal hydrides are interesting systems because of the dramatic structural and electronic changes due to the hydrogen absorption and desorption. Among them, cerium dihydride (CeH2) is one of the less studied rare-earth metal-hydride. To have a better understanding, we have performed an ab initio study of electronic and lattice dynamical properties of CeH2 by using pseudopotential density functional theory within local density approximation (LDA) and a plane-wave basis. Electronic band structure of CeH2 have been obtained within LDA and as well as GW approximation. Lattice dynamical properties are calculated using density functional perturbation theory. The phonon spectrum is found to contain a set of high-frequency (˜ 850-1000 cm-1) optical bands, mostly hydrogen related, and low frequency cerium related acoustic modes climbing to 160 cm^ -1 at the zone boundary.

    14. Static and dynamic fatigue properties of carbon ligament prosthesis.

      PubMed

      Błazewicz, S; Wajler, C; Chłopek, J

      1996-10-01

      The aim of the present paper was to characterize the static and dynamic mechanical properties of carbon braids used in medicine as prostheses of ligaments and tendons. A computing system (PC software) was used to register and analyze the data of mechanical tests. Tensile static tests (creep testing) were utilized to determine the failure-free value of static force. Fatigue dynamic properties of carbon braids in tensile-tensile cyclic tests including the effect of simulated body conditions were analyzed. The braids were immersed in isotonic solution at 37 degrees C. Fatigue life was markedly lowered in air in comparison with simulated body conditions. For a given value of maximum cyclic force, decreasing the minimum/maximum force ratio decreased the number of cycles to failure. The mechanical approach of fatigue behavior based on approximately maximum fatigue force and number of cycles to failure by analytical expression was given. Energy dissipation due to the hysteresis loop was considered.

    15. Nodal Quasiparticle Meltdown in Ultra-High Resolution Pump-Probe Angle-Resolved Photoemission

      SciTech Connect

      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

    16. Graph Theoretic Foundations of Multibody Dynamics Part I: Structural Properties

      PubMed Central

      Jain, Abhinandan

      2011-01-01

      This is the first part of two papers that use concepts from graph theory to obtain a deeper understanding of the mathematical foundations of multibody dynamics. The key contribution is the development of a unifying framework that shows that key analytical results and computational algorithms in multibody dynamics are a direct consequence of structural properties and require minimal assumptions about the specific nature of the underlying multibody system. This first part focuses on identifying the abstract graph theoretic structural properties of spatial operator techniques in multibody dynamics. The second part paper exploits these structural properties to develop a broad spectrum of analytical results and computational algorithms. Towards this, we begin with the notion of graph adjacency matrices and generalize it to define block-weighted adjacency (BWA) matrices and their 1-resolvents. Previously developed spatial operators are shown to be special cases of such BWA matrices and their 1-resolvents. These properties are shown to hold broadly for serial and tree topology multibody systems. Specializations of the BWA and 1-resolvent matrices are referred to as spatial kernel operators (SKO) and spatial propagation operators (SPO). These operators and their special properties provide the foundation for the analytical and algorithmic techniques developed in the companion paper. We also use the graph theory concepts to study the topology induced sparsity structure of these operators and the system mass matrix. Similarity transformations of these operators are also studied. While the detailed development is done for the case of rigid-link multibody systems, the extension of these techniques to a broader class of systems (e.g. deformable links) are illustrated. PMID:22102790

    17. Effect of temperature on structural and dynamic properties of liquid silver - A study in molecular dynamics

      NASA Astrophysics Data System (ADS)

      Banuelos, E. U.; Amarillas, A. P.

      2004-02-01

      In this work we studied the temperature-induced changes in the structural and dynamical properties of liquid Ag using molecular dynamics (DM) computer simulation. The atomic interactions are modeled through a semiempirical potential function which incorporates n-body effects and is based on the second moments approximation of the density of states of a tight-binding Hamiltonian. The caloric curve was used to calculate the latent heat of fusion and the pair distribution function, g(r), was calculated from a set of atomic configurations collected at several time-steps. The dynamical properties are studied through the velocity autocorrelation function and the mean-square displacement. The self-diffusion coefficient and its behavior with the temperature, obtained from our simulations, shows the typical behavior of the simple liquids. Our results are compared to available experimental data.

    18. Dynamic Properties of Human Round Window Membrane in Auditory Frequencies

      PubMed Central

      Zhang, Xiangming; Gan, Rong Z.

      2012-01-01

      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 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 to 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 study of middle ear and cochlear mechanics. PMID:22673004

    19. Triaxial shape fluctuations and quasiparticle excitations in heavy nuclei

      NASA Astrophysics Data System (ADS)

      Chen, Fang-Qi; Egido, J. Luis

      2017-02-01

      The deformation parameters (β ,γ ) together with two-quasiparticle excitations are taken into account, for the first time, as coordinates within a symmetry conserving (angular momentum and particle number) generator coordinate method. The simultaneous consideration of collective as well as single-particle degrees of freedom allows us to describe soft and rigid nuclei as well as the transition region in between. We apply the new theory to the study of the spectra and transition probabilities of the Er-172156 isotopes with a pairing-plus-quadrupole residual interaction. Good agreement with the experimental results is obtained for most of the observables studied and with the same quality for the very soft and the strongly deformed nuclei.

    20. 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.

    1. Photodegradable hydrogels for dynamic tuning of physical and chemical properties.

      PubMed

      Kloxin, April M; Kasko, Andrea M; Salinas, Chelsea N; Anseth, Kristi S

      2009-04-03

      We report a strategy to create photodegradable poly(ethylene glycol)-based hydrogels through rapid polymerization of cytocompatible macromers for remote manipulation of gel properties in situ. Postgelation control of the gel properties was demonstrated to introduce temporal changes, creation of arbitrarily shaped features, and on-demand pendant functionality release. Channels photodegraded within a hydrogel containing encapsulated cells allow cell migration. Temporal variation of the biochemical gel composition was used to influence chondrogenic differentiation of encapsulated stem cells. Photodegradable gels that allow real-time manipulation of material properties or chemistry provide dynamic environments with the scope to answer fundamental questions about material regulation of live cell function and may affect an array of applications from design of drug delivery vehicles to tissue engineering systems.

    2. Thermodynamic properties of gold-water nanofluids using molecular dynamics

      NASA Astrophysics Data System (ADS)

      Puliti, Gianluca; Paolucci, Samuel; Sen, Mihir

      2012-12-01

      The physical behavior of a nanofluids is still not fully understood. This work focuses on the study and understanding of equilibrium thermodynamic properties of several gold-water nanofluids using molecular dynamics simulations. Three different systems are considered, where gold nanoparticles with diameters of 2.6, 5.8, and 6.6 nm are suspended in water for effective nanoparticle volume fractions of 1, 10, and 15 %, respectively. Novelties of this study are in the use of accurate force fields for modeling the inter- and intramolecular interactions of the components, and providing comprehensive thermodynamic properties of the nanofluids. The results are validated with the pure fluid and solid properties. Results indicate that the thermodynamics of the system does not behave as an ideal mixture, due to a combination of several factors such as liquid layering, anisotropicity, and other solid-liquid interfacial effects.

    3. Criticality in conserved dynamical systems: experimental observation vs. exact properties.

      PubMed

      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.

    4. Reservoir Computing Properties of Neural Dynamics in Prefrontal Cortex

      PubMed Central

      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

    5. Reservoir Computing Properties of Neural Dynamics in Prefrontal Cortex.

      PubMed

      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

    6. 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

    7. Structural and dynamic properties of calcium aluminosilicate melts: A molecular dynamics study

      NASA Astrophysics Data System (ADS)

      Bouhadja, M.; Jakse, N.; Pasturel, A.

      2013-06-01

      The structural and dynamic properties of calcium aluminosilicate (CaO-Al2O3)1-x(SiO2)x melts with low silica content, namely, along the concentration ratio R = 1 are studied by classical molecular dynamics. An empirical potential has been developed here on the basis of our previous ab initio molecular dynamics. The new potential gives a description of the structural as well as the dynamics with a good accuracy. The self-intermediate scattering function and associated α-relaxation times are analyzed within the mode-coupling theory. Our results indicate a decrease of the fragility whose structural origin is a reduction of the number of fivefold coordinated Al atoms and non-bridging oxygen.

    8. Stochastic dynamics of penetrable rods in one dimension: Entangled dynamics and transport properties.

      PubMed

      Craven, Galen T; Popov, Alexander V; Hernandez, Rigoberto

      2015-04-21

      The dynamical properties of a system of soft rods governed by stochastic hard collisions (SHCs) have been determined over a varying range of softness using molecular dynamics simulations in one dimension and analytic theory. The SHC model allows for interpenetration of the system's constituent particles in the simulations, generating overlapping clustering behavior analogous to the spatial structures observed in systems governed by deterministic bounded potentials. Through variation of an assigned softness parameter δ, the limiting ranges of intermolecular softness are bridged, connecting the limiting ensemble behavior from hard to ideal (completely soft). Various dynamical and structural observables are measured from simulation and compared to developed theoretical values. The spatial properties are found to be well predicted by theories developed for the deterministic penetrable-sphere model with a transformation from energetic to probabilistic arguments. While the overlapping spatial structures are complex, the dynamical properties can be adequately approximated through a theory built on impulsive interactions with Enskog corrections. Our theory suggests that as the softness of interaction is varied toward the ideal limit, correlated collision processes are less important to the energy transfer mechanism, and Markovian processes dominate the evolution of the configuration space ensemble. For interaction softness close to hard limit, collision processes are highly correlated and overlapping spatial configurations give rise to entanglement of single-particle trajectories.

    9. 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.

    10. Locomotion as an emergent property of muscle contractile dynamics.

      PubMed

      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.

    11. Investigating observability properties from data in nonlinear dynamics

      NASA Astrophysics Data System (ADS)

      Aguirre, Luis A.; Letellier, Christophe

      2011-06-01

      Investigation of observability properties of nonlinear dynamical systems aims at giving a hint on how much dynamical information can be retrieved from a system using a certain measuring function. Such an investigation usually requires knowledge of the system equations. This paper addresses the challenging problem of investigating observability properties of a system only from recorded data. From previous studies it is known that phase spaces reconstructed from poor observables are characterized by local sharp pleatings, local strong squeezing of trajectories, and global inhomogeneity. A statistic is then proposed to quantify such properties of poor observability. Such a statistic was computed for a number of bench models for which observability studies had been previously performed. It was found that the statistic proposed in this paper, estimated exclusively from data, correlates generally well with observability results obtained using the system equations. It is possible to arrive at the same order of observability among the state variables using the proposed statistic even in the presence of noise with a standard deviation as high as 10% of the data. The paper includes the application of the proposed statistic to sunspot time series.

    12. Dynamical and transport properties of liquid gallium at high pressures

      NASA Astrophysics Data System (ADS)

      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/cm3, the temperature increases rapidly along the Hugoniot, and the optical conductivity decreases, indicating simple liquid metal behavior.

    13. Engineering the Dynamic Properties of Protein Networks through Sequence Variation

      PubMed Central

      2016-01-01

      The dynamic behavior of macromolecular networks dominates the mechanical properties of soft materials and influences biological processes at multiple length scales. In hydrogels prepared from self-assembling artificial proteins, stress relaxation and energy dissipation arise from the transient character of physical network junctions. Here we show that subtle changes in sequence can be used to program the relaxation behavior of end-linked networks of engineered coiled-coil proteins. Single-site substitutions in the coiled-coil domains caused shifts in relaxation time over 5 orders of magnitude as demonstrated by dynamic oscillatory shear rheometry and stress relaxation measurements. Networks with multiple relaxation time scales were also engineered. This work demonstrates how time-dependent mechanical responses of macromolecular materials can be encoded in genetic information. PMID:27924309

    14. TRITIUM EFFECTS ON DYNAMIC MECHANICAL PROPERTIES OF POLYMERIC MATERIALS

      SciTech Connect

      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.

    15. Static and Dynamical Properties of heavy actinide Monopnictides of Lutetium.

      PubMed

      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.

    16. 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.

    17. Static and Dynamical Properties of heavy actinide Monopnictides of Lutetium

      PubMed Central

      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

    18. Optical properties and electron dynamics in carbon nanodots

      NASA Astrophysics Data System (ADS)

      Wen, Xiaoming; Huang, Shujuan; Conibeer, Gavin; Shrestha, Santosh; Yu, Pyng; Toh, Yon-Rui; Tang, Jau

      2013-12-01

      Carbon nanodots (CNDs) have emerged as fascinating materials with exceptional electronic and optical properties, and thus they offer promising applications in photonics, photovoltaics and photocatalysis. Herein we study the optical properties and electron dynamics in CNDs using steady state and time-resolved spectroscopy. The photoluminescence (PL) is determined to originate from both core and surface. The massive surface fluorophores result in a broad spectral fluorescence. In addition to various synthesis techniques, it is demonstrated that the PL of CNDs can be extended from the blue to the near infrared by thermal assisted growth. Directional electron transfer was observed as fast as femtosecond in CND-graphene oxide nanocomposites from CND into graphene oxide. These results suggest CNDs can be promising in many applications.

    19. A Molecular Dynamics Study of the Structural and Dynamical Properties of Putative Arsenic Substituted Lipid Bilayers

      PubMed Central

      Tsai, Hui-Hsu Gavin; Lee, Jian-Bin; Huang, Jian-Ming; Juwita, Ratna

      2013-01-01

      Cell membranes are composed mainly of phospholipids which are in turn, composed of five major chemical elements: carbon, hydrogen, nitrogen, oxygen, and phosphorus. Recent studies have suggested the possibility of sustaining life if the phosphorus is substituted by arsenic. Although this issue is still controversial, it is of interest to investigate the properties of arsenated-lipid bilayers to evaluate this possibility. In this study, we simulated arsenated-lipid, 1-palmitoyl-2-oleoyl-sn-glycero-3-arsenocholine (POAC), lipid bilayers using all-atom molecular dynamics to understand basic structural and dynamical properties, in particular, the differences from analogous 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine, (POPC) lipid bilayers. Our simulations showed that POAC lipid bilayers have distinct structural and dynamical properties from those of native POPC lipid bilayers. Relative to POPC lipid bilayers, POAC lipid bilayers have a more compact structure with smaller lateral areas and greater order. The compact structure of POAC lipid bilayers is due to the fact that more inter-lipid salt bridges are formed with arsenate-choline compared to the phosphate-choline of POPC lipid bilayers. These inter-lipid salt bridges bind POAC lipids together and also slow down the head group rotation and lateral diffusion of POAC lipids. Thus, it would be anticipated that POAC and POPC lipid bilayers would have different biological implications. PMID:23571494

    20. Static and dynamical properties of heavy water at ambient conditions from first-principles molecular dynamics

      NASA Astrophysics Data System (ADS)

      Sit, P. H.-L.; Marzari, Nicola

      2005-05-01

      The static and dynamical properties of heavy water have been studied at ambient conditions with extensive Car-Parrinello molecular-dynamics simulations in the canonical ensemble, with temperatures ranging between 325 and 400K. Density-functional theory, paired with a modern exchange-correlation functional (Perdew-Burke-Ernzerhof), provides an excellent agreement for the structural properties and binding energy of the water monomer and dimer. On the other hand, the structural and dynamical properties of the bulk liquid show a clear enhancement of the local structure compared to experimental results; a distinctive transition to liquidlike diffusion occurs in the simulations only at the elevated temperature of 400K. Extensive runs of up to 50ps are needed to obtain well-converged thermal averages; the use of ultrasoft or norm-conserving pseudopotentials and the larger plane-wave sets associated with the latter choice had, as expected, only negligible effects on the final result. Finite-size effects in the liquid state are found to be mostly negligible for systems as small as 32molecules per unit cell.

    1. Spin Dynamics simulations of the dynamic properties of classical models for magnetic materials

      NASA Astrophysics Data System (ADS)

      Bunker, Alex; Landau, D. P.

      1998-03-01

      The Spin Dynamics simulation technique, which has had considerable success for the study of critical properties of classical Heisenberg antiferromagnets(A. Bunker, K. Chen, and D. P. Landau Phys. Rev. B) \\underline54, 9259 (1996), has been used to determine more general properties for a wider range of materials. A general spin dynamics program has been developed which can determine the dynamic structure factor, S(q,ω), in the [100], [110], and [111] directions for a wide range of classical magnetic models at any temperature desired. We have simulated the magnetic dynamics in the ordered phase of the isotropic Heisenberg model with both ferromagnetic and antiferromagnetic coupling on L×L×L BCC and SC lattices. Outside of the critical regime relatively small lattice sizes of L = 12, 24 could be used. From our simulation we have determined the stiffness coefficient and the spin relaxation rate which were compared to both experimental(J. Als-Nielsen in Phase Transitions and Critical Phenomena), ed. C. Domb, M. S. Green, Academic Press, (1976) and theoretical results. We have performed the same simulation with anisotropy appropriate for MnF2 and FeF_2. Research supported in part by the NSF

    2. Nonequilibrium superconducting states with temporal periodic structures under high quasiparticle injection

      SciTech Connect

      CHEN Shi-gang; CHEN Xiao-lan; WANG You-qin

      1984-07-01

      Based on the Scalapino-Huberman ..mu..* model, the possibility of temporally oscillating structures appearing in a superconducting film under high quasiparticle injection is discussed. The range of parameters in which these structures may occur is also given.

    3. Measuring methods for evaluation of dynamic tyre properties

      NASA Astrophysics Data System (ADS)

      Kmoch, Klaus

      1992-01-01

      Extensive measuring methods for macroscopic assessment of tire properties, based on classical mechanics and dynamics, are presented. Theoretical results and measurements were included in an expert system, where the pneumatic tire is represented as a wheel with particular elastic properties. For geometry measurement of the tire surface, a laser scanner test bed was used. The tire was excited with a shaker in order to obtain acceleration signals and for estimating global parameters such as stiffness, damping, and nonlinearity influence, which is found to increase with excitation force. Tire dynamic behavior was examined by low velocities with microscopy and infrared thermography, in order to quantify temperature augmentation and tangential and normal forces in the contact area; the slip stick oscillations were recorded on microphones. A drum test bed was used for studying tire behavior at high velocities and the tire vehicle interaction was established with acceleration measurements; nonuniformity influence on rolling stability was ascertained. The results were compared with data from theoretical models, which are pinpoint mass systems or multiple bodies problems.

    4. Dynamical screening in correlated metals: Spectral properties of SrVO3 in the GW approximation and beyond

      NASA Astrophysics Data System (ADS)

      Gatti, Matteo; Guzzo, Matteo

      2013-04-01

      SrVO3 is a prototypical strongly correlated metal. Here we interpret the signatures of electronic correlation measured in photoemission spectroscopy by combining the many-body GW approximation of the self-energy with an exponential representation of the Green's function. We explain those correlation effects as the consequence of the dynamical screening of the Coulomb interaction and the coupling between elementary excitations in the solid. Moreover we address the issue of satellites for empty states and discuss the possibility of plasmon-satellite series above the Fermi energy EF. In good agreement with experiment, we obtain from first principles the renormalization of the V 3d quasiparticle bands and the satellites close to EF that so far have been interpreted on the basis of the Hubbard model. Finally, we identify incoherent features due to dynamical correlation also at the bottom of the O 2p bands, beyond the traditional three-band Hubbard-model description.

    5. Spectral and dynamical properties of a Zr-based MOF.

      PubMed

      Gutiérrez, Mario; Sánchez, Félix; Douhal, Abderrazzak

      2016-02-21

      We report on the spectra and dynamics of a Zr-naphthalene dicarboxylic acid (Zr-NDC) MOF in different diluted solvent suspensions and in a concentrated tetrahydrofuran (THF) one. In a diluted diethyl ether (DE) suspension, we observed intraparticle excimer formation between neighboring naphthalene organic linkers, leading to a red-shifted broad band in the emission spectrum and to a dynamics composed of three components τ1 = 650 ps, τ2 = 3.7 ns and τ3 = 13.9 ns, assigned to the excimer photoproduction, monomer and excimer lifetimes, respectively. Furthermore, both absorption and emission spectra show a blue shift in more polar solvents characterized by the solvent polarity function f(ε,n). We also observed changes in the excimer formation time (490-840 ps) probably due to a variation in the MOF structural fluctuation induced by solvent filling. The global fluorescence quantum yield of these suspensions is around 0.30 ± 0.05. At higher concentrations of the MOF particles, we observed the absorption and emission signals of aggregates having an intercrystal excimer formation in ∼ 5 ps in a THF suspension, ∼ 100 times shorter than that observed in a diluted one. Our results give the spectral and dynamical properties of a Zr-NDC MOF in solvent suspensions, opening the way to further studies of these kinds of MOFs interacting with fluorescent dyes for possible photonic applications.

    6. Miscibility and dynamical properties of cellulose acetate/plasticizer systems.

      PubMed

      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.

    7. Nonequilibrium quasiparticles and 2e periodicity in single-Cooper-pair transistors.

      PubMed

      Aumentado, J; Keller, Mark W; Martinis, John M; Devoret, M H

      2004-02-13

      We have fabricated single-Cooper-pair transistors in which the spatial profile of the superconducting gap energy was controlled by oxygen doping. The profile dramatically affects the switching current vs gate voltage curve of the transistor, changing its period from 1e to 2e. A model based on nonequilibrium quasiparticles in the leads explains our results, including the observation that even devices with a clean 2e period are "poisoned" by small numbers of these quasiparticles.

    8. Energy Decay in Superconducting Josephson-Junction Qubits from Nonequilibrium Quasiparticle Excitations

      DTIC Science & Technology

      2009-08-26

      Army Research Office P.O. Box 12211 Research Triangle Park, NC 27709-2211 15. SUBJECT TERMS superconducting qubits, quasiparticles, coherence John ...ARO 8. PERFORMING ORGANIZATION REPORT NUMBER 19a. NAME OF RESPONSIBLE PERSON 19b. TELEPHONE NUMBER John Martinis 805-893-3910 3. DATES...Junction Qubits from Nonequilibrium Quasiparticle Excitations John M. Martinis,1 M. Ansmann,1 and J. Aumentado2 1Department of Physics, University of

    9. 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.

    10. Detecting stray microwaves and nonequilibrium quasiparticles in thin films by single-electron tunneling

      NASA Astrophysics Data System (ADS)

      Saira, Olli-Pentti; Maisi, Ville; Kemppinen, Antti; Möttönen, Mikko; Pekola, Jukka

      2013-03-01

      Superconducting thin films and tunnel junctions are the building blocks of many state-of-the-art technologies related to quantum information processing, microwave detection, and electronic amplification. These devices operate at millikelvin temperatures, and - in a naive picture - their fidelity metrics are expected to improve as the temperature is lowered. However, very often one finds in the experiment that the device performance levels off around 100-150 mK. In my presentation, I will address three common physical mechanisms that can cause such saturation: stray microwaves, nonequilibrium quasiparticles, and sub-gap quasiparticle states. The new experimental data I will present is based on a series of studies on quasiparticle transport in Coulomb-blockaded normal-insulator-superconductor tunnel junction devices. We have used a capacitively coupled SET electrometer to detect individual quasiparticle tunneling events in real time. We demonstrate the following record-low values for thin film aluminum: quasiparticle density nqp < 0 . 033 / μm3 , normalized density of sub-gap quasiparticle states (Dynes parameter) γ < 1 . 6 ×10-7 . I will also discuss some sample stage and chip designs that improve microwave shielding.

    11. Quasiparticle energies for cubic BN, BP, and BAs

      SciTech Connect

      Surh, M.P.; Louie, S.G.; Cohen, M.L. Materials Sciences Division, Lawrence Berkeley Laboratory, Berkeley, California 94720)

      1991-04-15

      Electronic excitation energies at the high-symmetry points {Gamma}, {ital X}, and {ital L} are obtained for zinc-blende-structure BN, BP, and BAs in the {ital GW} approximation using a model dielectric function. A model for the static screening matrix makes use of the {ital ab} {ital initio} ground-state charge density and either experimental values or empirical estimates for {epsilon}{sub {infinity}}, the electronic contribution to the macroscopic dielectric constant. Wave functions from an {ital ab} {ital initio} local-density-approximation calculation with norm-conserving pseudopotentials are employed along with the self-consistent quasiparticle spectrum to obtain the energy-dependent one-particle Green function {ital G}. The minimum band gaps are found to be 6.3, 1.9, and 1.6 eV for BN, BP, and BAs, respectively, in close agreement with existing measurements of 6.1 and 2.0 eV for BN and BP, respectively. The BN direct band gap is predicted to be 11.4 eV versus the experimental value of 14.5 eV, and the BP direct band gap is predicted to be 4.4 eV versus 5.0 eV from experiment.

    12. QuasiParticle Self-Consistent, GW Theory

      NASA Astrophysics Data System (ADS)

      Kotani, Takao; van Schilfgaarde, Mark; Faleev, Sergey

      2005-03-01

      A formal justification for a new kind self-consistent GW approximation is developed. In this Landau-Silin picture the GW approximation is based on the ansatz of the existence of bare quasiparticles generated from a noninteracting Hamiltonian H0 and corresponding Green's function G0. In this picture, electrons and holes should have real meaning; W is computed from the time-dependent Hartree approximation; σ=iG0W means ``exchange effect'' + electrons and holes interacting. A key issue is how to construct the optimum H0. The true Green's function G should have corresponding one-particle excitations, and H0 should approximate the corresponding energies and eigenfunctions as well as possible. We present a prescription for H0 that approximately minimizes the difference between G-1 and G0-1. The theory is applied to sp bonded materials, simple and transition metals, transition-metal oxides, some magnetic compounds such as MnAs and some f systems (e.g. CeO2, and Gd). We compare to a variety of experimental data for these different materials classes. The errors are quite small and highly systematic in sp systems, they are somewhat larger but still systematic in transition-metal oxides, and are largest for Gd. Some analysis of the origin of the errors will be presented.

    13. 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.

    14. 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.

    15. Static and dynamic properties of critical fluctuations in lipid bilayers

      NASA Astrophysics Data System (ADS)

      Honerkamp-Smith, Aurelia Rose

      A current popular view in cell biology is that sub-micron, dynamic heterogeneity in lipid and protein composition arises within the plasma membranes of resting cells. Local changes in membrane composition may affect protein activity, which is sensitive to the lipid environment. We have observed dynamic heterogeneity in lipid membranes in the form of composition fluctuations near a miscibility critical point. In this thesis we quantitatively describe the dynamic and static properties of these fluctuations. We evaluate the temperature dependence of line tension between liquid domains and of fluctuation correlation lengths in lipid membranes in order to extract a critical exponent, nu. We obtain nu = 1.2 +/- 0.2, consistent with the Ising model prediction nu = 1. From probability distributions of pixel intensities in fluorescence images of membranes, we also extract an independent critical exponent of beta = 0.124 +/- 0.03, which is consistent with the Ising prediction of beta = 1/8. We have systematically measured the effective dynamic critical exponent z eff in a lipid membrane while cooling the system toward a critical point. We observe that zeff slightly increases from a value of roughly 2.6 as xi → 0, to zeff = 3.0 +/- 0.15 at xi = 13 sm. Our measurements are consistent with the prediction that zeff → 3.00 as T → Tc for a 2-D system with conserved order parameter in contact with a bulk 3-D liquid. To our knowledge, no other systematic measurement of zeff with increasing xi exists for a 2-D system with conserved order parameter. We also report the solubility limit of several biologically relevant sterols in electroformed giant unilamellar vesicle membranes containing phosphatidylcholine (PC) lipids in ratios of 1:1:X DPPC:DOPC:sterol. We find solubility limits of cholesterol, lanosterol, ergosterol, stigmasterol, and beta-sitosterol using nuclear magnetic resonance.

    16. 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.

    17. Molecular dynamics simulation of liquid water confined inside graphite channels: dielectric and dynamical properties.

      PubMed

      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.

    18. 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.

    19. Properties of transportation dynamics on scale-free networks

      NASA Astrophysics Data System (ADS)

      Zheng, Jian-Feng; Gao, Zi-You; Zhao, Xiao-Mei

      2007-01-01

      In this work, we study the statistical properties of transportation dynamics considering congestion effects, based on the standard Barabási-Albert scale-free model. In terms of user equilibrium (UE) condition, congestion effects can be described by cost function. Simulation results demonstrate that the cumulative load distribution exhibits a power-law behavior with Pl∼l, where l is the flow loaded on the node and γ≈2.7 which is much bigger than that obtained in many networks without considering congestion effects. That is, there exist fewer heavily loaded nodes in the network when considering congestion effects. Furthermore, by numerically investigating overload phenomenon of the heaviest loaded link removal in transportation networks, a phase-transition phenomenon is uncovered in terms of the key parameter characterizing the node capacity.

    20. Dynamical properties of random-field Ising model.

      PubMed

      Sinha, Suman; Mandal, Pradipta Kumar

      2013-02-01

      Extensive Monte Carlo simulations are performed on a two-dimensional random field Ising model. The purpose of the present work is to study the disorder-induced changes in the properties of disordered spin systems. The time evolution of the domain growth, the order parameter, and the spin-spin correlation functions are studied in the nonequilibrium regime. The dynamical evolution of the order parameter and the domain growth shows a power law scaling with disorder-dependent exponents. It is observed that for weak random fields, the two-dimensional random field Ising model possesses long-range order. Except for weak disorder, exchange interaction never wins over pinning interaction to establish long-range order in the system.

    1. 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).

    2. Landau quantization and quasiparticle interference in the three-dimensional Dirac semimetal Cd₃As₂.

      PubMed

      Jeon, Sangjun; Zhou, Brian B; Gyenis, Andras; Feldman, Benjamin E; Kimchi, Itamar; Potter, Andrew C; Gibson, Quinn D; Cava, Robert J; Vishwanath, Ashvin; Yazdani, Ali

      2014-09-01

      Condensed-matter systems provide a rich setting to realize Dirac and Majorana fermionic excitations as well as the possibility to manipulate them for potential applications. It has recently been proposed that chiral, massless particles known as Weyl fermions can emerge in certain bulk materials or in topological insulator multilayers and give rise to unusual transport properties, such as charge pumping driven by a chiral anomaly. A pair of Weyl fermions protected by crystalline symmetry effectively forming a massless Dirac fermion has been predicted to appear as low-energy excitations in a number of materials termed three-dimensional Dirac semimetals. Here we report scanning tunnelling microscopy measurements at sub-kelvin temperatures and high magnetic fields on the II-V semiconductor Cd3As2. We probe this system down to atomic length scales, and show that defects mostly influence the valence band, consistent with the observation of ultrahigh-mobility carriers in the conduction band. By combining Landau level spectroscopy and quasiparticle interference, we distinguish a large spin-splitting of the conduction band in a magnetic field and its extended Dirac-like dispersion above the expected regime. A model band structure consistent with our experimental findings suggests that for a magnetic field applied along the axis of the Dirac points, Weyl fermions are the low-energy excitations in Cd3As2.

    3. Hanbury-Brown Twiss noise correlation with time controlled quasi-particles in ballistic quantum conductors

      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.

    4. Quasiparticle electronic structure of barium-silicon oxynitrides for white-LED application

      NASA Astrophysics Data System (ADS)

      Bertrand, B.; Poncé, S.; Waroquiers, D.; Stankovski, M.; Giantomassi, M.; Mikami, M.; Gonze, X.

      2013-08-01

      Ba3Si6O12N2:Eu2+ and Ba3Si6O9N4:Eu2+ have strikingly similar atomistic structures, but the former is an efficient green phosphor at working temperature while the latter is a bluish-green phosphor whose luminescence decreases quite fast with temperature. Aiming at the understanding of such different behavior, we compute the quasiparticle electronic band structure of the two hosts, Ba3Si6O12N2 and Ba3Si6O9N4, thanks to many-body perturbation theory in the G0W0 approximation. The gap differs by about 0.43 eV. We analyze the eigenfunctions at the top of the valence band, at the bottom of the conduction band, and also the chemical shifts for the Ba site in the two hosts. The valence bands, directly impacted by the different stoichiometric ratio, are not thought to play a large role in the luminescence. Deceivingly, the dispersive bottom of the conduction band, directly related to luminescent properties, is similar in both compounds. The spatial topology of the probability density of the bottom of the conduction bands differs, as well as the location of the 5d peak, with a much higher energy than the bottom of the conduction band in Ba3Si6O12N2 than in Ba3Si6O9N4. Electromagnetic absorption spectra are also computed for both compounds.

    5. 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.

    6. Structure and dynamic properties of colloidal asphaltene aggregates.

      PubMed

      Eyssautier, Joëlle; Frot, Didier; Barré, Loïc

      2012-08-21

      The abundant literature involving asphaltene often contrasts dynamic measurements of asphaltene solutions, highlighting the presence of small particle sizes between 1 and 3 nm, with static scattering measurements, revealing larger aggregates with a radius of gyration around 7 nm. This work demonstrates the complementary use of the two techniques: a homemade dynamic light scattering setup adapted to dark and fluorescent solutions, and small-angle X-ray and neutron scattering. Asphaltene solutions in toluene are prepared by a centrifugation separation to investigate asphaltene polydispersity. These experiments demonstrate that asphaltene solutions are made of Brownian colloidal aggregates. The hydrodynamic radii of asphaltene aggregates are between 5 and 10 nm, while their radii of gyration are roughly comparable, between 3.7 and 7.7 nm. A small fraction of asphaltenes with hydrodynamic and gyration radii around 40 nm is found in the pellet of the centrifugation tube. The fractal character of the largest clusters is observed from small angle scattering nearly on a decade length scale. Previous results on aggregation mechanisms are confirmed ( Eyssautier, J., et al. J. Phys. Chem. B 2011 , 115 , 6827 ): nanoaggregates of 3 nm radius, and with hydrodynamic properties also frequently illustrated in the literature, aggregate to form fractal clusters with a dispersity of aggregation number.

    7. Dynamic thermo-mechanical properties of various flowable resin composites

      PubMed Central

      Balthazard, Rémy; Vincent, Marin; Dahoun, Abdessellam; Mortier, Eric

      2016-01-01

      Background This study compared the storage modulus (E’), the loss modulus (E’’) and the loss tangent (tan δ) of various flowable resin composites. Material and Methods Grandio Flow (GRF), GrandioSo Heavy Flow (GHF), Filtek Supreme XTE (XTE) and Filtek Bulk Fill (BUL) flowable resins and Clinpro Sealant (CLI) ultra-flowable pit and fissure sealant resin were used. 25 samples were tested using a dynamical mechanical thermal analysis system in bending mode. Measurements were taken within a temperature range of 10 to 55°C. The results were statistically analyzed using mixed-effect and repeated-measure analysis of variance followed by paired multiple comparisons. Results For all the materials, the E’ values decrease with temperature, whereas the tan δ values increase. Irrespective of the temperature, GHF and GRF present E’ and E’’ values significantly higher than all the other materials and CLI presents values significantly lower than all the other materials. Observation of the values for all the materials reveals a linear progression of the tan δ values with temperature. Conclusions A variation in temperature within a physiological range generates modifications in mechanical properties without damaging the material, however. Filler content in volume terms appears to be the crucial parameter in the mechanical behavior of tested materials. Key words:Dynamic mechanical thermal analysis, elastic modulus, filler content, flowable resin composites, loss modulus, loss tangent. PMID:27957266

    8. 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.

    9. General Properties of Landscapes: Vacuum Structure, Dynamics and Statistics

      NASA Astrophysics Data System (ADS)

      Zukowski, Claire Elizabeth

      Even the simplest extra-dimensional theory, when compactified, can lead to a vast and complex landscape. To make progress, it is useful to focus on generic features of landscapes and compactifications. In this work we will explore universal features and consequences of (i) vacuum structure, (ii) dynamics resulting from symmetry breaking, and (iii) statistical predictions for low-energy parameters and observations. First, we focus on deriving general properties of the vacuum structure of a theory independent of the details of the geometry. We refine the procedure for performing compactifications by proposing a general gauge-invariant method to obtain the full set of Kaluza-Klein towers of fields for any internal geometry. Next, we study dynamics in a toy model for flux compactifications. We show that the model exhibits symmetry-breaking instabilities for the geometry to develop lumps, and suggest that similar dynamical effects may occur generically in other landscapes. The questions of the observed arrow of time as well as the observed value of the neutrino mass lead us to consider statistics within a landscape, and we verify that our observations are in fact typical given the correct vacuum structure and (in the case of the arrow of time) initial conditions. Finally, we address the question of subregion duality in AdS/CFT, arguing for a criterion for a bulk region to be reconstructable from a given boundary subregion by local operators. While of less direct relevance to cosmological space-times, this work provides an improved understanding of the UV/IR correspondence, a principle that underlies the construction of many holographically-inspired measures used to make statistical predictions in landscapes.

    10. Dynamic mechanical and swelling properties of maleated hyaluronic acid hydrogels.

      PubMed

      Lin, Hai; Liu, Jun; Zhang, Kai; Fan, Yujiang; Zhang, Xingdong

      2015-06-05

      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.

    11. Stability properties of elementary dynamic models of membrane transport.

      PubMed

      Hernández, Julio A

      2003-01-01

      Living cells are characterized by their capacity to maintain a stable steady state. For instance, cells are able to conserve their volume, internal ionic composition and electrical potential difference across the plasma membrane within values compatible with the overall cell functions. The dynamics of these cellular variables is described by complex integrated models of membrane transport. Some clues for the understanding of the processes involved in global cellular homeostasis may be obtained by the study of the local stability properties of some partial cellular processes. As an example of this approach, I perform, in this study, the neighborhood stability analysis of some elementary integrated models of membrane transport. In essence, the models describe the rate of change of the intracellular concentration of a ligand subject to active and passive transport across the plasma membrane of an ideal cell. The ligand can be ionic or nonionic, and it can affect the cell volume or the plasma membrane potential. The fundamental finding of this study is that, within the physiological range, the steady states are asymptotically stable. This basic property is a necessary consequence of the general forms of the expressions employed to describe the active and passive fluxes of the transported ligand.

    12. 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.

    13. Design of Ordered Wrinkled Patterns with Dynamically Tuned Properties

      NASA Astrophysics Data System (ADS)

      Yagüe, Jose Luis; Yin, Jie; Boyce, Mary C.; Gleason, Karen K.

      The formation of patterned surfaces is a common tool to engineer materials. The capability to design and reproduce detailed features is a key factor to fulfill requirements for functional surfaces. Generation of wrinkles via buckling of a stiff film on a compliant surface is an inexpensive, easy and reliable method to yield a patterned surface. The wrinkling method has been exploited in a wide variety of areas, including photovoltaics, microfluidics, adhesion, and anti-fouling systems. Here we show the ability to obtain deterministically ordered herringbone patterns. In a biaxially pre-stretched PDMS sample a thin film of a stiff coating is deposited by initiated chemical vapor deposition (iCVD). iCVD is a solvent- free technique that yields a conformal thin coating on virtually any substrate, giving a controllable thickness and tunable structural, mechanical, thermal, wetting, and swelling properties. Sequential release of the film-substrate system shows the transition from 1-D ripples to an ordered herringbone pattern. Wrinkle features can be controlled adjusting the film thickness, the initial load and the release process. Moreover, the surface topography can be dynamically tuned by applying a controlled mechanical stimulus. These properties make these materials excellent candidates for flexible applications.

    14. Optical response of Sr2RuO4 reveals universal fermi-liquid scaling and quasiparticles beyond Landau theory.

      PubMed

      Stricker, D; Mravlje, J; Berthod, C; Fittipaldi, R; Vecchione, A; Georges, A; van der Marel, D

      2014-08-22

      We report optical measurements demonstrating that the low-energy relaxation rate (1/τ) of the conduction electrons in Sr(2)RuO(4) obeys scaling relations for its frequency (ω) and temperature (T) dependence in accordance with Fermi-liquid theory. In the thermal relaxation regime, 1/τ ∝ (ħω)(2)+(pπk(B)T)(2) with p = 2, and ω/T scaling applies. Many-body electronic structure calculations using dynamical mean-field theory confirm the low-energy Fermi-liquid scaling and provide quantitative understanding of the deviations from Fermi-liquid behavior at higher energy and temperature. The excess optical spectral weight in this regime provides evidence for strongly dispersing "resilient" quasiparticle excitations above the Fermi energy.

    15. The application of the fractional exclusion statistics to the BCS theory-A redefinition of the quasiparticle energies

      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.

    16. Nanomaterials under extreme environments: A study of structural and dynamic properties using reactive molecular dynamics simulations

      NASA Astrophysics Data System (ADS)

      Shekhar, Adarsh

      nanoporous silica are different from that of bulk water, and insight into the properties of confined water is important for our understanding of many geological and biological processes. Nanoporous silica has a wide range of technological applications because it is easy to tune the size of pores and their morphologies and to functionalize pore surfaces with a variety of molecular moieties. Nanoporous silica is used in catalysis, chromatography, anticorrosion coatings, desalination membranes, and as drug delivery vehicles. We use reactive molecular dynamics to study the structure and dynamics of nanoconfined water between 100 and 300 K

    17. Molecular dynamics study of micelles properties according to their size.

      PubMed

      Lebecque, S; Crowet, J M; Nasir, M N; Deleu, M; Lins, L

      2017-03-01

      Surfactants are molecules able to spontaneously self-assemble to form aggregates with well-defined properties, such as spherical micelles, planar bilayers, cylindrical micelles or vesicles. Micelles have notably several applications in many domains, such as drug delivery or membrane protein solubilization. In this context, the study of micelle formation in relation with the structural and physico-chemical properties of surfactants is of great interest to better control their use in the different application fields. In this work, we use the MD approach developed by Yoshii et al. and extend it to surfactants with different structures. We aim to systematically investigate different micellar properties as a function of the aggregates size by a molecular dynamics approach, to get an insight into the micellar organization and to collect some relevant descriptors about micelle formation. For this, we perform short MD simulations of preformed micelles of various sizes and analyze three parameters for each micelle size, namely the eccentricity of the micelles, the hydrophobic/hydrophilic surface ratio and the hydrophobic tails hydration. If these parameters are known descriptors of micelles, they were not yet studied in this way by MD. We show that eccentricity, used as "validator" parameter, exhibits minimal values when the aggregate size is close to the experimental aggregation number for surfactants that are known to form spherical micelles. This hence indicates that our methodology gives consistent results. The evolution of the two descriptors follows another scheme, with a sharp increase and decrease, respectively, followed by a leveling-off. The aggregate sizes at which this stabilization starts to occur are close to the respective aggregation number of each surfactant. In our approach, we validate the use of these descriptors to follow micelle formation by MD, from "simple" surfactants to more complex structures, like lipopeptides. Our calculations also suggest that

    18. Crystal structures and dynamical properties of dense CO2

      PubMed Central

      Yong, Xue; Liu, Hanyu; Wu, Min; Yao, Yansun; Tse, John S.; Dias, Ranga; Yoo, Choong-Shik

      2016-01-01

      Structural polymorphism in dense carbon dioxide (CO2) has attracted significant attention in high-pressure physics and chemistry for the past two decades. Here, we have performed high-pressure experiments and first-principles theoretical calculations to investigate the stability, structure, and dynamical properties of dense CO2. We found evidence that CO2-V with the 4-coordinated extended structure can be quenched to ambient pressure below 200 K—the melting temperature of CO2-I. CO2-V is a fully coordinated structure formed from a molecular solid at high pressure and recovered at ambient pressure. Apart from confirming the metastability of CO2-V (I-42d) at ambient pressure at low temperature, results of ab initio molecular dynamics and metadynamics (MD) simulations provided insights into the transformation processes and structural relationship from the molecular to the extended phases. In addition, the simulation also predicted a phase V′(Pna21) in the stability region of CO2-V with a diffraction pattern similar to that previously assigned to the CO2-V (P212121) structure. Both CO2-V and -V′ are predicted to be recoverable and hard with a Vicker hardness of ∼20 GPa. Significantly, MD simulations found that the CO2 in phase IV exhibits large-amplitude bending motions at finite temperatures and high pressures. This finding helps to explain the discrepancy between earlier predicted static structures and experiments. MD simulations clearly indicate temperature effects are critical to understanding the high-pressure behaviors of dense CO2 structures—highlighting the significance of chemical kinetics associated with the transformations. PMID:27647887

    19. Crystal structures and dynamical properties of dense CO2.

      PubMed

      Yong, Xue; Liu, Hanyu; Wu, Min; Yao, Yansun; Tse, John S; Dias, Ranga; Yoo, Choong-Shik

      2016-10-04

      Structural polymorphism in dense carbon dioxide (CO2) has attracted significant attention in high-pressure physics and chemistry for the past two decades. Here, we have performed high-pressure experiments and first-principles theoretical calculations to investigate the stability, structure, and dynamical properties of dense CO2 We found evidence that CO2-V with the 4-coordinated extended structure can be quenched to ambient pressure below 200 K-the melting temperature of CO2-I. CO2-V is a fully coordinated structure formed from a molecular solid at high pressure and recovered at ambient pressure. Apart from confirming the metastability of CO2-V (I-42d) at ambient pressure at low temperature, results of ab initio molecular dynamics and metadynamics (MD) simulations provided insights into the transformation processes and structural relationship from the molecular to the extended phases. In addition, the simulation also predicted a phase V'(Pna21) in the stability region of CO2-V with a diffraction pattern similar to that previously assigned to the CO2-V (P212121) structure. Both CO2-V and -V' are predicted to be recoverable and hard with a Vicker hardness of ∼20 GPa. Significantly, MD simulations found that the CO2 in phase IV exhibits large-amplitude bending motions at finite temperatures and high pressures. This finding helps to explain the discrepancy between earlier predicted static structures and experiments. MD simulations clearly indicate temperature effects are critical to understanding the high-pressure behaviors of dense CO2 structures-highlighting the significance of chemical kinetics associated with the transformations.

    20. Low-lying dipole modes in 26,28Ne in the quasiparticle relativistic random phase approximation

      NASA Astrophysics Data System (ADS)

      Cao, Li-Gang; Ma, Zhong-Yu

      2005-03-01

      The low-lying isovector dipole strengths in the neutron-rich nuclei 26Ne and 28Ne are investigated in the quasiparticle relativistic random phase approximation. Nuclear ground-state properties are calculated in an extended relativistic mean field theory plus Bardeen-Cooper-Schrieffer (BCS) method where the contribution of the resonant continuum to pairing correlations is properly treated. Numerical calculations are tested in the case of isovector dipole and isoscalar quadrupole modes in the neutron-rich nucleus 22O. It is found that in the present calculation, low-lying isovector dipole strengths at Ex<10MeV in nuclei 26Ne and 26Ne exhaust about 4.9% and 5.8% of the Thomas-Reiche-Kuhn dipole sum rule, respectively. The centroid energy of the low-lying dipole excitation is located at 8.3 MeV in 26Ne and 7.9 MeV in 28Ne.

    1. Quasiparticle self-consistent GW study of cuprates: electronic structure, model parameters, and the two-band theory for Tc

      PubMed Central

      Jang, Seung Woo; Kotani, Takao; Kino, Hiori; Kuroki, Kazuhiko; Han, Myung Joon

      2015-01-01

      Despite decades of progress, an understanding of unconventional superconductivity still remains elusive. An important open question is about the material dependence of the superconducting properties. Using the quasiparticle self-consistent GW method, we re-examine the electronic structure of copper oxide high-Tc materials. We show that QSGW captures several important features, distinctive from the conventional LDA results. The energy level splitting between and is significantly enlarged and the van Hove singularity point is lowered. The calculated results compare better than LDA with recent experimental results from resonant inelastic xray scattering and angle resolved photoemission experiments. This agreement with the experiments supports the previously suggested two-band theory for the material dependence of the superconducting transition temperature, Tc. PMID:26206417

    2. Properties of numerical experiments in chaotic dynamical systems

      NASA Astrophysics Data System (ADS)

      Yuan, Guo-Cheng

      1999-10-01

      This dissertation contains four projects that I have worked on during my graduate study at University of Maryland at College Park. These projects are all related to numerical simulations of chaotic dynamical systems. In particular, the two conjectures in Chapter 1 are inspired by the numerical discoveries in Hunt and Ott [1, 2]. In Chapter 2, statistical properties of scalar transport in chaotic flows are investigated by using numerical simulations. In Chapters 3 and 4, I take a different angle and discuss the limitations of numerical simulations; i.e. for certain ``bad'' systems numerical simulations will yield incorrect or at least unreliable results no matter how many digits of precision are used. Chapter 1 discusses the properties of optimal orbits. Given a dynamical system and a function f from the state space to the real numbers, an optimal orbit for f is an orbit over which the average of f is maximal. In this chapter we discuss some basic mathematical aspects of optimal orbits: existence, sensitivity to perturbations of f, and approximability by periodic orbits with low period. For hyperbolic systems, we conjecture that (1)for (topologically) generic smooth functions, there exists an optimal periodic orbit, and (2)the optimal average can be approximated exponentially well by averages over certain periodic orbits with increasing period. In Chapter 2 we theoretically study the power spectrum of passive scalars transported in two dimensional chaotic fluid flows. Using a wave-packet method introduced by Antonsen et al. [3] [4], we numerically investigate several model flows, and confirm that the power spectrum has the k -l- scaling predicted by Batchelor [5]. In Chapter 3 we consider a class of nonhyperbolic systems, for which there are two fixed points in an attractor having a dense trajectory; the unstable manifold of one fixed point has dimension one and the other's is two dimensional. Under the condition that there exists a direction which is more expanding

    3. Contractile and Mechanical Properties of Epithelia with Perturbed Actomyosin Dynamics

      PubMed Central

      Fischer, Sabine C.; Blanchard, Guy B.; Duque, Julia; Adams, Richard J.; Arias, Alfonso Martinez; Guest, Simon D.; Gorfinkiel, Nicole

      2014-01-01

      Mechanics has an important role during morphogenesis, both in the generation of forces driving cell shape changes and in determining the effective material properties of cells and tissues. Drosophila dorsal closure has emerged as a reference model system for investigating the interplay between tissue mechanics and cellular activity. During dorsal closure, the amnioserosa generates one of the major forces that drive closure through the apical contraction of its constituent cells. We combined quantitation of live data, genetic and mechanical perturbation and cell biology, to investigate how mechanical properties and contraction rate emerge from cytoskeletal activity. We found that a decrease in Myosin phosphorylation induces a fluidization of amnioserosa cells which become more compliant. Conversely, an increase in Myosin phosphorylation and an increase in actin linear polymerization induce a solidification of cells. Contrary to expectation, these two perturbations have an opposite effect on the strain rate of cells during DC. While an increase in actin polymerization increases the contraction rate of amnioserosa cells, an increase in Myosin phosphorylation gives rise to cells that contract very slowly. The quantification of how the perturbation induced by laser ablation decays throughout the tissue revealed that the tissue in these two mutant backgrounds reacts very differently. We suggest that the differences in the strain rate of cells in situations where Myosin activity or actin polymerization is increased arise from changes in how the contractile forces are transmitted and coordinated across the tissue through ECadherin-mediated adhesion. Altogether, our results show that there is an optimal level of Myosin activity to generate efficient contraction and suggest that the architecture of the actin cytoskeleton and the dynamics of adhesion complexes are important parameters for the emergence of coordinated activity throughout the tissue. PMID:24759936

    4. Structural and Dynamical Properties of 29 Galactic Globular Clusters

      NASA Astrophysics Data System (ADS)

      Sohn, Young-Jong; Chun, Mun-Suk; Yim, Hong-Suh; Byun, Yong-Ik

      1997-12-01

      We use B band CCD images to investigate the surface brightness distributions and dynamical properties of 29 Galactic globular clusters. Model fits suggest that 22 clusters show King type surface brightness profiles, while 7 clusters are characterized by power law cusp profiles. For the King type clusters, concentration parameters (c = log(rt =rc)) range from 1.20 to 2.10, and core radii are 0.4 to 1.9 pc. The mean value of power law slopes of 7 cuspy clusters was estimated as ¥á = 1.011 +/- 0.065. Total masses of King type globular clusters are in the range of 1.7 x 104M to 1.0 x 106M with a mean of 1.7 x 105M . A significant positive correlation between mass and mass-to-light ratio of King type globular clusters has been confirmed with a Pearson's correlation coefficient r = 0.52 and a confidence level of 99%. Our data also confirm a linear relation between total mass and absolute magnitude of King type globular clusters.

    5. Viscoelastic Properties and Dynamics of Porcine Gastric Mucin

      SciTech Connect

      Celli,J.; Gregor, B.; Turner, B.; Afdhal, N.; Bansil, R.; Erramilli, S.

      2005-01-01

      Gastric mucin is a glycoprotein known to undergo a pH-dependent sol-gel transition that is crucial to the protective function of the gastric mucus layer in mammalian stomachs. We present microscope-based dynamic light scattering data on porcine gastric mucin at pH 6 (solution) and pH 2 (gel) with and without the presence of tracer particles. The data provide a measurement of the microscale viscosity and the shear elastic modulus as well as an estimate of the mesh size of the gel formed at pH 2. We observe that the microscale viscosity in the gel is about 100-fold lower than its macroscopic viscosity, suggesting that large pores open up in the gel reducing frictional effects. The data presented here help to characterize physiologically relevant viscoelastic properties of an important biological macromolecule and may also serve to shed light on diffusive motion of small particles in the complex heterogeneous environment of a polymer gel network.

    6. Favored configurations for four-quasiparticle K isomerism in the heaviest nuclei

      NASA Astrophysics Data System (ADS)

      Liu, H. L.; Walker, P. M.; Xu, F. R.

      2014-04-01

      Configuration-constrained potential-energy-surface calculations are performed including β6 deformation to investigate high-K isomeric states in nuclei around 254No and 270Ds, the heaviest nuclei where there have been some observations of two-quasiparticle isomers, while data for four-quasiparticle isomers are scarce. We predict the prevalent occurrence of four-quasiparticle isomeric states in these nuclei, together with their favored configurations. The most notable examples, among others, are Kπ=20+ states in 266,268Ds and 268,270Cn having very high K value, relatively low excitation energy, and well-deformed axially symmetric shape. The predicted isomeric states, with hindered spontaneous fission and α decay, could play a significant role in the future study of superheavy nuclei.

    7. Microscopic model of quasiparticle wave packets in superfluids, superconductors, and paired Hall states.

      PubMed

      Parameswaran, S A; Kivelson, S A; Shankar, R; Sondhi, S L; Spivak, B Z

      2012-12-07

      We study the structure of Bogoliubov quasiparticles, bogolons, the fermionic excitations of paired superfluids that arise from fermion (BCS) pairing, including neutral superfluids, superconductors, and paired quantum Hall states. The naive construction of a stationary quasiparticle in which the deformation of the pair field is neglected leads to a contradiction: it carries a net electrical current even though it does not move. However, treating the pair field self-consistently resolves this problem: in a neutral superfluid, a dipolar current pattern is associated with the quasiparticle for which the total current vanishes. When Maxwell electrodynamics is included, as appropriate to a superconductor, this pattern is confined over a penetration depth. For paired quantum Hall states of composite fermions, the Maxwell term is replaced by a Chern-Simons term, which leads to a dipolar charge distribution and consequently to a dipolar current pattern.

    8. Boundary conformal field theory and tunneling of edge quasiparticles in non-Abelian topological states

      SciTech Connect

      Fendley, Paul; Fisher, Matthew P.A.; Nayak, Chetan

      2009-07-15

      We explain how (perturbed) boundary conformal field theory allows us to understand the tunneling of edge quasiparticles in non-Abelian topological states. The coupling between a bulk non-Abelian quasiparticle and the edge is due to resonant tunneling to a zero mode on the quasiparticle, which causes the zero mode to hybridize with the edge. This can be reformulated as the flow from one conformally invariant boundary condition to another in an associated critical statistical mechanical model. Tunneling from one edge to another at a point contact can split the system in two, either partially or completely. This can be reformulated in the critical statistical mechanical model as the flow from one type of defect line to another. We illustrate these two phenomena in detail in the context of the {nu}=5/2 quantum Hall state and the critical Ising model. We briefly discuss the case of Fibonacci anyons and conclude by explaining the general formulation and its physical interpretation.

    9. Spin-polaron nature of fermion quasiparticles and their d-wave pairing in cuprate superconductors

      NASA Astrophysics Data System (ADS)

      Val'kov, V. V.; Dzebisashvili, D. M.; Barabanov, A. F.

      2016-11-01

      In the framework of the spin-fermion model, to which the Emery model is reduced in the limit of strong electron correlations, it is shown that the fermion quasiparticles in cuprate high- T c superconductors (HTSCs) arise under a strong effect of exchange coupling between oxygen holes and spins of copper ions. This underlies the spin-polaron nature of fermion quasiparticles in cuprate HTSCs. The Cooper instability with respect to the d-wave symmetry of the order parameter is revealed for an ensemble of such quasiparticles. For the normal phase, the spin-polaron concept allows us to reproduce the fine details in the evolution of the Fermi surface with the changes in the doping level x observed in experiment for La2-xSrxCuO4. The calculated T-x phase diagram correlates well with the available experimental data for cuprate HTSCs.

    10. Electric Control of Dirac Quasiparticles by Spin-Orbit Torque in an Antiferromagnet

      NASA Astrophysics Data System (ADS)

      Šmejkal, L.; Železný, J.; Sinova, J.; Jungwirth, T.

      2017-03-01

      Spin orbitronics and Dirac quasiparticles are two fields of condensed matter physics initiated independently about a decade ago. Here we predict that Dirac quasiparticles can be controlled by the spin-orbit torque reorientation of the Néel vector in an antiferromagnet. Using CuMnAs as an example, we formulate symmetry criteria allowing for the coexistence of topological Dirac quasiparticles and Néel spin-orbit torques. We identify the nonsymmorphic crystal symmetry protection of Dirac band crossings whose on and off switching is mediated by the Néel vector reorientation. We predict that this concept verified by minimal model and density functional calculations in the CuMnAs semimetal antiferromagnet can lead to a topological metal-insulator transition driven by the Néel vector and to the topological anisotropic magnetoresistance.

    11. 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.

    12. 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.

    13. Measurement of quasiparticle transport in aluminum films using tungsten transition-edge sensors

      SciTech Connect

      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.

    14. 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.

    15. Tyrosine aminotransferase: biochemical and structural properties and molecular dynamics simulations

      SciTech Connect

      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.

    16. Tyrosine Aminotransferase: Biochemical and Structural Properties and Molecular Dynamics Simulations

      SciTech Connect

      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.

    17. Modeling of dynamic mechanical properties of polymer composites reinforced by one dimensional nanofillers

      NASA Astrophysics Data System (ADS)

      Yu, Y.; Lu, M.; Chen, M. H.; Wang, L. S.; Bu, Z. X.; Song, G.; Sun, L.

      2016-11-01

      Owing to their high aspect ratio, large specific surface area, high axial Young's modulus/strength, and low density, one dimensional carbon nanomaterials can introduce significant change to the mechanical properties of polymer matrices, both static and dynamic. Thus, one of the most important potential applications of carbon nanotubes or nanofibers is to utilize the enhanced dynamic damping properties of polymer nanocomposites for improved vibration, acoustic, and fatigue performances. This study focuses on calculating the nanocomposite energy dissipation under dynamic mechanical loading. A micromechanical model based on quasi-static stick-slip analysis has been developed to quantify the dynamic mechanical properties of the nanocomposites as a function of external strain in the elastic region. Storage and loss moduli are used to characterize such dynamic mechanical behaviors. Influences of nanotube bundling and nanotube alignment on the damping property of composites have been quantified. Simulation results are in good agreement with the reported experimental measurements.

    18. Quasiparticle decay in a one-dimensional Bose-Fermi mixture

      NASA Astrophysics Data System (ADS)

      Reichert, Benjamin; Petković, Aleksandra; Ristivojevic, Zoran

      2017-01-01

      In a one-dimensional weakly interacting Bose-Fermi mixture, one branch of elementary excitations is well described by the Bogoliubov spectrum. Here we use the microscopic theory to study the decay of such quasiparticle excitations. The main scattering process which leads to their decay is the backscattering of a Bogoliubov quasiparticle off the Fermi sea, where a particle-hole pair is excited. For a low-momentum quasiparticle (phonon) of momentum q , we find that the decay rate scales as q3 provided q is smaller than the Fermi momentum kF, while in the opposite case the decay behaves as q2. If the ratio of the masses of fermions and bosons is equal to the ratio of the boson-fermion and the boson-boson interaction strengths, the decay rate changes dramatically. It scales as q7 for q kF . For a high-momentum Bogoliubov quasiparticle, we find a constant decay rate for q kF . We also find an analytic expression for the decay rate in the crossover region between low and high momenta. The decay rate is a continuous, but nonanalytic function of the momentum at q =kF . In the special case when the parameters of our system correspond to the integrable model, we observe that the decay rate vanishes.

    19. Ab initio quasiparticle bandstructure of ABA and ABC-stacked graphene trilayers

      NASA Astrophysics Data System (ADS)

      Menezes, Marcos; Capaz, Rodrigo; Louie, Steven

      2013-03-01

      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 quasiparticle 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 quasiparticle corrections. Finally, other effects, such as trigonal warping, electron-hole assymetry and energy gaps are discussed in terms of the associated parameters. This work was supported by the Brazilian funding agencies: CAPES, CNPq, FAPERJ and INCT-Nanomateriais de Carbono. It was also supported by NSF grant No. DMR10-1006184 and U.S. DOE under Contract No. DE-AC02-05CH11231.

    20. Tunneling Spectroscopy Study of Spin-Polarized Quasiparticle Injection Effects in Cuparate/Manganite Heterostructures

      NASA Technical Reports Server (NTRS)

      Wei, J. Y. T.; Yeh, N. C.; Vasquez, R. P.

      1998-01-01

      Scanning tunneling spectroscopy was performed at 4.2K on epitaxial thin-film heterostructures comprising YBa2Cu3O7 and La0.7Ca0.3MnO3, to study the microscopic effects of spin-polarized quasiparticle injection from the half-metallic ferromagnetic manganite on the high-Tc cuprate superconductor.

    1. Dynamic wettability properties of a soft contact lens hydrogel.

      PubMed

      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

    2. Unusual dynamic properties of water near the ice-binding plane of hyperactive antifreeze protein

      SciTech Connect

      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.

    3. Unusual dynamic properties of water near the ice-binding plane of hyperactive antifreeze protein

      NASA Astrophysics Data System (ADS)

      Kuffel, Anna; Czapiewski, Dariusz; Zielkiewicz, Jan

      2015-10-01

      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.

    4. Bose polarons: Dynamical decay and RF signatures

      NASA Astrophysics Data System (ADS)

      Corson, John; Bohn, John

      2016-05-01

      Interactions of a single impurity with a quantum many-body environment are known to alter the character of the impurity, thereby forming a ``quasiparticle''. The condensed matter tradition often identifies quasiparticles as poles of a Green function in the complex plane, a notion whose sophistication sometimes obscures the underlying physics. The problem of a single quantum impurity in a Bose condensate, or Bose polaron, is an illustrative example where the meaning of the impurity Green function, and hence the quasiparticle itself, becomes especially transparent. Using direct diagonalization in a truncated Hilbert space, we examine the dynamical evolution and quasiparticle decay of the repulsive Bose polaron. This approach also allows us to simulate RF spectroscopy across a Feshbach resonance and outside the linear regime, as well as account for motional and thermal effects in a harmonic trap.

    5. 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.

    6. Substrate-induced renormalization of the quasiparticle and optical gaps in monolayer transition metal dichalcogenides from GW and GW-BSE calculations

      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.

    7. Intensity dynamics and statistical properties of random distributed feedback fiber laser.

      PubMed

      Gorbunov, Oleg A; Sugavanam, Srikanth; Churkin, Dmitry V

      2015-04-15

      We present first experimental investigation of fast-intensity dynamics of random distributed feedback (DFB) fiber lasers. We found that the laser dynamics are stochastic on a short time scale and exhibit pronounced fluctuations including generation of extreme events. We also experimentally characterize statistical properties of radiation of random DFB fiber lasers. We found that statistical properties deviate from Gaussian and depend on the pump power.

    8. Dynamic properties of biologically active synthetic heparin-like hexasaccharides.

      PubMed

      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

    9. Effect of dynamically charged helium on tensile properties of V-4Cr-4Ti

      SciTech Connect

      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).

    10. Dynamic monitoring of cell mechanical properties using profile microindentation

      PubMed Central

      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

    11. 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.

    12. Correlations between mechanical, structural, and dynamical properties of polymer nanocomposites

      NASA Astrophysics Data System (ADS)

      Kutvonen, Aki; Rossi, Giulia; Ala-Nissila, Tapio

      2012-04-01

      We study the structural and dynamical mechanisms of reinforcement of a polymer nanocomposite (PNC) via coarse-grained molecular dynamics simulations. In a regime of strong polymer-filler interactions, the stress at failure of the PNC is clearly correlated to structural quantities, such as the filler loading, the surface area of the polymer-filler interface, and the network structure. Additionally, we find that small fillers, of the size of the polymer monomers, are the most effective at reinforcing the matrix by surrounding the polymer chains and maximizing the number of strong polymer-filler interactions. Such a structural configuration is correlated to a dynamical feature, namely, the minimization of the relative mobility of the fillers with respect to the polymer matrix.

    13. Droplets in microchannels: dynamical properties of the lubrication film

      NASA Astrophysics Data System (ADS)

      Huerre, Axel; Theodoly, Olivier; Leshansky, Alexander; Valignat, Marie-Pierre; Cantat, Isabelle; Jullien, Marie-Caroline

      2015-11-01

      The motion of droplets or bubbles in confined geometries has been extensively studied; showing an intrinsic relationship between the lubrication film thickness and the droplet velocity. When capillary forces dominate, the lubrication film thickness evolves non linearly with the capillary number due to viscous dissipation both in the droplet and between meniscus and wall. However, this film may become thin enough (tens of nanometers) that intermolecular forces come into play and affect classical scalings. Our experiments yield highly resolved topographies of the shape of the interface and allow us to bring new insights into droplet dynamics in microfluidics. We find and characterize two distinct dynamical regimes, dominated respectively by capillary and intermolecular forces. In the first regime, we also identified a model with interfacial boundary condition considering only viscous stress continuity that agrees well with film thickness dynamics and interface velocity measurement.

    14. Analytical properties of a three-compartmental dynamical demographic model.

      PubMed

      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.

    15. 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.

    16. Coherent Exciton Dynamics in Atomically Thin Semiconductors

      NASA Astrophysics Data System (ADS)

      Li, Xiaoqin (Elaine)

      The near band-edge optical response of an emerging class of semiconductors, known as the transitional metal dichalcogenides (TMDs), is dominated by tightly-bound excitons and charged excitons (i.e. trions). A fundamental property of these quasiparticles (excitons and trions) is quantum decoherence time, which reflects irreversible quantum dissipation arising from system (excitons and trions) and bath (vacuum and other quasiparticles) interactions and determines the timescale during which excitons can be coherently manipulated. Dephasing time is also equivalent to the intrinsic homogeneous linewidth of exciton resonance. In addition, excitons in TMDs are localized at the corners of the Brillouin zone and provide a convenient way to optical manipulate the valley degree of freedom, which may act as a useful information carrier analogous to electronic charge or spin. Direct measurement of valley coherence time is challenging because it corresponds to a non-radiative coherence between two degenerate states. Using ultrafast multi-dimensional optical spectroscopy, we investigate the intrinsic homogeneous linewidth of excitons, exciton valley coherence as well as coupling between excitons and trions. Our studies reveal coherent electronic dynamics on the order of ~100 fs in monolayer TMDs. We gratefully acknowledge financial support from NSF, AFOSR, and the Welch Foundation.

    17. 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.

    18. Collective and quasiparticle excitations in superdeformed {sup 190}Hg

      SciTech Connect

      Wilson, A.N.; Timar, J.; Sharpey-Schafer, J.F.; Crowell, B.; Carpenter, M.P.; Janssens, R.V.; Blumenthal, D.J.; Ahmad, I.; Astier, A.; Azaiez, F.; Bergstroem, M.; Ducroux, L.; Gall, B.J.; Hannachi, F.; Khoo, T.L.; Korichi, A.; Lauritsen, T.; Lopez-Martens, A.; Meyer, M.; Nisius, D.; Paul, E.S.; Porquet, M.G.; Redon, N.; Wilson, J.N.; Nakatsukasa, T. ||||||

      1996-08-01

      Superdeformed (SD) states of {sup 190}Hg have been studied with the Eurogam Phase 2 {gamma}-ray spectrometer using the {sup 160}Gd({sup 34}S,4{ital n}) reaction. Two new excited SD bands have been found and identified as belonging to this nucleus, bringing the total number of SD bands in {sup 190}Hg to 4. One of the new bands has a dynamic moment of inertia that is very similar to that of the yrast SD band of {sup 190}Hg and most other SD bands in the {ital A}{approximately}190 region. In contrast, the other band has a dynamic moment of inertia which is mainly constant as a function of rotational frequency and exhibits a dramatic increase at the lowest frequencies. The observed dynamic moments of inertia are compared with the results of random phase approximation calculations based on the cranked shell model. Finally, the known excited SD band has been extended towards lower frequencies and new transitions have been found linking this band to the yrast SD band. The extracted {ital B}({ital E}1) values of the new linking transitions give further support for the possible octupole vibrational character of this band. {copyright} {ital 1996 The American Physical Society.}

    19. Collective and quasiparticle excitations in superformed Hg-190.

      SciTech Connect

      Wilson, A. N.; Timar, J.; Sharpey-Schafer, J. F.; Crowell, B.; Carpenter, M. P.; Janssens, R. V. F.; Blumenthal, D. J.; Ahmad, I.; Astier, A.; Azaiez, F.; Bergstrom, M.; Ducroux, L.; Gall, B. J. P.; Hannachi, F.; Khoo, T. L.; Korichi, A.; Lauritsen, T.; Lopez-Martens, A.; Meyer, M.; Nisius, D.; Paul, E. S.; Porquet, M. G.; Redon, N.; Wilson, J. N.; Nakatsukasa, T.; Physics; Univ. of Liverpool; Univ. of Liverpool; Centre de Recherches Nucleaires; Inst. de Physique Nucleaire Lyon; I.P.N.; Inst. of Physique Nucleaire Lyon; C.S.N.S.M.; AECL

      1996-08-01

      Superdeformed (SD) states of {sup 190}Hg have been studied with the Eurogam Phase 2 {gamma}-ray spectrometer using the {sup 160}Gd({sup 34}S,4n) reaction. Two new excited SD bands have been found and identified as belonging to this nucleus, bringing the total number of SD bands in {sup 190}Hg to 4. One of the new bands has a dynamic moment of inertia that is very similar to that of the yrast SD band of {sup 190}Hg and most other SD bands in the A{approx}190 region. In contrast, the other band has a dynamic moment of inertia which is mainly constant as a function of rotational frequency and exhibits a dramatic increase at the lowest frequencies. The observed dynamic moments of inertia are compared with the results of random phase approximation calculations based on the cranked shell model. Finally, the known excited SD band has been extended towards lower frequencies and new transitions have been found linking this band to the yrast SD band. The extracted B(E1) values of the new linking transitions give further support for the possible octupole vibrational character of this band.

    20. Reaction Ensemble Molecular Dynamics: Direct Simulation of the Dynamic Equilibrium Properties of Chemically Reacting Mixtures

      DTIC Science & Technology

      2006-09-01

      Therefore, dynamic quantities of reaction mixtures such as the velocity autocorrelation functions and the diffusion coefficients can be accurately...using the virial expression [25]. A standard NVT molecular dynamics method was em- ployed with the equations of motion solved using the Verlet leapfrog...configurational energy, pressure, and species concen- trations) are compared to quantities calculated by the RxMC approach. Second , the dynamic quantities

    1. Structural, dynamic, and vibrational properties during heat transfer in Si/Ge superlattices: A Car-Parrinello molecular dynamics study

      SciTech Connect

      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.

    2. Transient dynamic mechanical properties of resilin-based elastomeric hydrogels

      PubMed Central

      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

    3. 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.

    4. A hybrid numerical-experimental method for determination of dynamic fracture properties of material

      NASA Astrophysics Data System (ADS)

      Mihradi, S.; Putra, I. S.; Dirgantara, T.; Widagdo, D.; Truong, L. X.

      2010-03-01

      A novel hybrid numerical-experimental method to obtain dynamic fracture properties of materials has been developed in the present work. Specimens were tested with one-point bending configuration in the Hopkinson's bar apparatus, from which the impact loading profiles were measured. In this dynamic fracture experiment, the crack tip position was measured by two strips of special strain gage having five gages arranged in one strip. Since the strain gage record only gave strain signal of each gage as a function of time, a novel method is proposed to determine the time at which the crack tip passed each strain gage and the time when the crack finally stopped. From the data of crack tip position as a function of time, the crack speed then can be calculated. These data, i.e. the loading profile and the crack speed, were then used as the input of the Node-Based FEM program developed for dynamic fractures problems. With the proposed method, three dynamic fracture properties of materials i.e dynamic fracture toughness for crack initiation (KIcd), fracture toughness for crack propagation (KID), and crack arrest toughness (KIa) can simultaneously be obtained. The results obtained from the investigation of dynamic fracture properties of Polymethyl Methacrylate (PMMA) material by the present method are well compared with the ones in the literature and from the direct experimental measurement. The good agreement suggests that the hybrid method developed in the present work can be used reliably to determine the dynamic fracture properties of materials.

    5. A hybrid numerical-experimental method for determination of dynamic fracture properties of material

      NASA Astrophysics Data System (ADS)

      Mihradi, S.; Putra, I. S.; Dirgantara, T.; Widagdo, D.; Truong, L. X.

      2009-12-01

      A novel hybrid numerical-experimental method to obtain dynamic fracture properties of materials has been developed in the present work. Specimens were tested with one-point bending configuration in the Hopkinson's bar apparatus, from which the impact loading profiles were measured. In this dynamic fracture experiment, the crack tip position was measured by two strips of special strain gage having five gages arranged in one strip. Since the strain gage record only gave strain signal of each gage as a function of time, a novel method is proposed to determine the time at which the crack tip passed each strain gage and the time when the crack finally stopped. From the data of crack tip position as a function of time, the crack speed then can be calculated. These data, i.e. the loading profile and the crack speed, were then used as the input of the Node-Based FEM program developed for dynamic fractures problems. With the proposed method, three dynamic fracture properties of materials i.e dynamic fracture toughness for crack initiation (KIcd), fracture toughness for crack propagation (KID), and crack arrest toughness (KIa) can simultaneously be obtained. The results obtained from the investigation of dynamic fracture properties of Polymethyl Methacrylate (PMMA) material by the present method are well compared with the ones in the literature and from the direct experimental measurement. The good agreement suggests that the hybrid method developed in the present work can be used reliably to determine the dynamic fracture properties of materials.

    6. Structural, vibrational, and quasiparticle band structure of 1,1-diamino-2,2-dinitroethelene from ab initio calculations

      SciTech Connect

      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.

    7. Effects of pairing correlation on the low-lying quasiparticle resonance in neutron drip-line nuclei

      NASA Astrophysics Data System (ADS)

      Kobayashi, Yoshihiko; Matsuo, Masayuki

      2016-01-01

      We discuss the effects of pairing correlation on quasiparticle resonance. We analyze in detail how the width of the low-lying (Ex≲ 1 MeV) quasiparticle resonance is governed by the pairing correlation in the neutron drip-line nuclei. We consider the {}^{46}Si + n system to discuss the low-lying p-wave quasiparticle resonance. Solving the Hartree-Fock-Bogoliubov equation in coordinate space with the scattering boundary condition, we calculate the phase shift, the elastic cross section, the resonance width, and the resonance energy. We find that the pairing correlation has the effect of reducing the width of the quasiparticle resonance that originates from a particle-like orbit in weakly bound nuclei.

    8. Nonadiabatic quasiparticle approach for rotation-particle coupling in triaxial odd-A nuclei

      NASA Astrophysics Data System (ADS)

      Modi, Swati; Patial, M.; Arumugam, P.; Maglione, E.; Ferreira, L. S.

      2017-02-01

      We discuss the formulation of a nonadiabatic approach to study the rotational states in triaxially deformed odd-A nuclei. The rotation-particle coupling is treated microscopically by coupling the triaxial rotor states of the even-even core with the states of the valence particle in order to obtain the matrix elements of the odd-A system. We arrive at a nonadiabatic quasiparticle approach where the rotational states can have contributions from various quasiparticle states near the Fermi level. We bring out the advantages of this approach over the conventional particle rotor model with a fixed or variable moment of inertia. One clear evidence favoring our approach is the rotation alignment phenomenon which is demonstrated in the case of 137Pm. We discuss our results for 136Nd and 137Pm, and justify that this approach is suitable also for studying nuclei away from stability.

    9. Quasiparticles in transition metals with strong local correlations: band formation and collective effects

      NASA Astrophysics Data System (ADS)

      Grewe, N.

      2005-09-01

      [Dedicated to Bernhard Mühlschlegel on the occasion ofhis 80th birthday]We address the question, whether low lying one-particle excitations in the Fermi-liquid phase of highly correlated electron systems can form well defined bands of nearly stable quasiparticles, and comment on features of a universal band picture for these systems. We outline how to derive a description of instabilities to magnetic, charged ordered or superconducting phases, which bears a close analogy to Stoner theory and lends itself to an interpretation in terms of quasiparticle bands and residual interactions at low temperatures. Concepts and problems are illustrated via calculations for some standard models of solid-state theory using modern many-body techniques like NRG, NCA and DMFT. Differences to conventional band structure theory are pointed out. We shortly comment on the relevance of these questions to the physics of inhomogeneous systems and small particles.

    10. New concept for the pairing anti-halo effect as a localized wave packet of quasiparticles

      NASA Astrophysics Data System (ADS)

      Hagino, K.; Sagawa, H.

      2017-02-01

      The pairing anti-halo effect is a phenomenon that a pairing correlation suppresses a divergence of nuclear radius, which happens for single-particle states with orbital angular momenta of l =0 and 1 in the limit of vanishing binding energy. While this effect has mainly been discussed in terms of Hartree-Fock-Bogoliubov (HFB) theory, we here use a three-body model and provide its new intuitive concept as a localized wave packet for a quasiparticle, that is, a coherent superposition of a weakly bound and continuum wave functions due to a pairing interaction. We show that the one-particle density in the three-body model can be directly expressed with such quasiparticle wave functions, which have a close analog to wave functions in the HFB approximation.

    11. Departure from equilibrium of the quasiparticle distribution functions in high-energy nuclear collisions

      NASA Astrophysics Data System (ADS)

      Chakraborty, P.; Kapusta, J. I.

      2017-01-01

      In simulations of high energy heavy ion collisions that employ viscous hydrodynamics, single particle distributions are distorted from their thermal equilibrium form due to gradients in the flow velocity. These are closely related to the formulas for the shear and bulk viscosities in the quasiparticle approximation. Distorted single particle distributions are now commonly used to calculate the emission of photons and dilepton pairs, and in the late stage to calculate the conversion of a continuous fluid to individual particles. We show how distortions of the single particle distribution functions due to both shear and bulk viscous effects can be done rigorously in the quasiparticle approximation and illustrate it with the linear σ model at finite temperature.

    12. Two-quasiparticle states in {sup 250}Bk studied by decay scheme and transfer reaction spectroscopy

      SciTech Connect

      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.

    13. Interband quasiparticle scattering in superconducting LiFeAs reconciles photoemission and tunneling measurements.

      PubMed

      Hess, Christian; Sykora, Steffen; Hänke, Torben; Schlegel, Ronny; Baumann, Danny; Zabolotnyy, Volodymyr B; Harnagea, Luminita; Wurmehl, Sabine; van den Brink, Jeroen; Büchner, Bernd

      2013-01-04

      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.

    14. Interband Quasiparticle Scattering in Superconducting LiFeAs Reconciles Photoemission and Tunneling Measurements

      NASA Astrophysics Data System (ADS)

      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.

    15. Quantitative Analysis of Valence Photoemission Spectra and Quasiparticle Excitations at Chromophore-Semiconductor Interfaces

      NASA Astrophysics Data System (ADS)

      Patrick, Christopher E.; Giustino, Feliciano

      2012-09-01

      Investigating quasiparticle excitations of molecules on surfaces through photoemission spectroscopy forms a major part of nanotechnology research. Resolving spectral features at these interfaces requires a comprehensive theory of electron removal and addition processes in molecules and solids which captures the complex interplay of image charges, thermal effects, and configurational disorder. Here, we develop such a theory and calculate the quasiparticle energy-level alignment and the valence photoemission spectrum for the prototype biomimetic solar cell interface between anatase TiO2 and the N3 chromophore. By directly matching our calculated photoemission spectrum to experimental data, we clarify the atomistic origin of the chromophore peak at low binding energy. This case study sets a new standard in the interpretation of photoemission spectroscopy at complex chromophore-semiconductor interfaces.

    16. Structure of three-quasiparticle isomers in {sup 169}Ho and {sup 171}Tm.

      SciTech Connect

      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.

    17. Dephasing due to quasiparticle tunneling in fluxonium qubits: a phenomenological approach

      NASA Astrophysics Data System (ADS)

      Spilla, Samuele; Hassler, Fabian; Napoli, Anna; Splettstoesser, Janine

      2015-06-01

      The fluxonium qubit has arisen as one of the most promising candidate devices for implementing quantum information in superconducting devices, since it is both insensitive to charge noise (like flux qubits) and insensitive to flux noise (like charge qubits). Here, we investigate the stability of the quantum information to quasiparticle tunneling through a Josephson junction. Microscopically, this dephasing is due to the dependence of the quasiparticle transmission probability on the qubit state. We argue that on a phenomenological level the dephasing mechanism can be understood as originating from heat currents, which are flowing in the device due to possible effective temperature gradients, and their sensitivity to the qubit state. The emerging dephasing time is found to be insensitive to the number of junctions with which the superinductance of the fluxonium qubit is realized. Furthermore, we find that the dephasing time increases quadratically with the shunt-inductance of the circuit which highlights the stability of the device to this dephasing mechanism.

    18. Structure of three-quasiparticle isomers in {sup 169}Ho and {sup 171}Tm

      SciTech Connect

      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.

    19. Dynamical properties of the soft-wall elliptical billiard.

      PubMed

      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.

    20. On the Structural and Dynamical Properties of DOPC Reverse Micelles.

      PubMed

      Abel, Stéphane; Galamba, Nuno; Karakas, Esra; Marchi, Massimo; Thompson, Ward H; Laage, Damien

      2016-10-04

      The structure and dynamics of phospholipid reverse micelles are studied by molecular dynamics. We report all-atom unconstrained simulations of 1,2-dioleoyl-sn-phosphatidylcholine (DOPC) reverse micelles in benzene of increasing sizes, with water-to-surfactant number ratios ranging from W0 = 1 to 16. The aggregation number, i.e., the number of DOPC molecules per reverse micelle, is determined to fit experimental light-scattering measurements of the reverse micelle diameter. The simulated reverse micelles are found to be approximately spherical. Larger reverse micelles (W0 > 4) exhibit a layered structure with a water core and the hydration structure of DOPC phosphate head groups is similar to that found in phospholipid membranes. In contrast, the structure of smaller reverse micelles (W0 ≤ 4) cannot be described as a series of concentric layers successively containing water, surfactant head groups, and surfactant tails, and the head groups are only partly hydrated and frequently present in the core. The dynamics of water molecules within the phospholipid reverse micelles slow down as the reverse micelle size decreases, in agreement with prior studies on AOT and Igepal reverse micelles. However, the average water reorientation dynamics in DOPC reverse micelles is found to be much slower than in AOT and Igepal reverse micelles with the same W0 ratio. This is explained by the smaller water pool and by the stronger interactions between water and the charged head groups, as confirmed by the red-shift of the computed infrared line shape with decreasing W0.

    1. Dynamics and thermodynamic properties of CXCL7 chemokine.

      PubMed

      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.

    2. Acoustic properties in glycerol glass-former: Molecular dynamics simulation

      NASA Astrophysics Data System (ADS)

      Busselez, Remi; Pezeril, Thomas; Institut des Materiaux et Molecules du Mans Team

      2013-03-01

      Study of high-frequency collective dynamics around TeraHertz region in glass former has been a subject of intense investigations and debates over the past decade. In particular, the presence of the Boson peak characteristic of glassy material and its relation to other glass anomalies. Recently, experiments and simulations have underlined possible relation between Boson peak and transverse acoustic modes in glassy materials. In particular, simulations of simple Lennard Jones glass former have shown a relation between Ioffe-Regel criterion in transverse modes and Boson peak. We present here molecular dynamics simulation on high frequency dynamics of glycerol. In order to study mesoscopic order (0.5-5nm-1), we made use of large simulation box containing 80000 atoms. Analysis of collective longitudinal and transverse acoustic modes shows striking similarities in comparison with simulation of Lennard-Jones particles. In particular, it seems that a connection may exist between Ioffe-Regel criterion for transverse modes and Bose Peak frequency. However,in our case we show that this connection may be related with structural correlation arising from molecular clusters.

    3. 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.

    4. A quasiparticle-trap-assisted transition-edge sensor for phonon-mediated particle detection

      SciTech Connect

      Irwin, K.D.; Nam, S.W.; Cabrera, B.; Chugg, B.; Young, B.A.

      1995-11-01

      We have demonstrated the operation of composite superconducting tungsten and aluminum transition-edge sensors which take advantage of quasiparticle trapping and electrothermal feedback. We call these devices W/Al QETs (quasiparticle-trap-assisted electrothermal feedback transition-edge sensors). The quasiparticle trapping mechanism makes it possible to instrument large surface areas without increasing sensor heat capacity, thus allowing larger absorbers and reducing phonon collection times. The sensor consists of a 30-nm-thick superconducting tungsten thin film with {ital T}{sub {ital c}}{similar_to}80 mK deposited on a high-purity silicon substrate. The W film is patterned into 200 parallel lines segments, each 2 {mu}m wide and 800 {mu}m long. Eight superconducting aluminum thin film pads are electrically connected to each segment, and cover a much larger surface area than the W. When phonons from particle interactions in the silicon crystal impinge on an aluminum pad, Cooper pairs are broken, forming quasiparticles which diffuse to the tungsten lines where they are rapidly thermalized. The W film is voltage biased, and self-regulates in temperature within its superconducting transition region by electrothermal feedback. Heat deposited in the film causes a current pulse of {similar_to}100 {mu}s duration, which is measured with a series array of dc superconducting quantum interference devices. We have demonstrated an energy resolution of {lt}350 eV full width at half-maximum for 6 keV x rays incident on the backside of a 1 cm{times}1 cm{times}1 mm (0.25 g) silicon absorber, the highest resolution that has been reported for a fast ({lt}1 ms pulse duration) calorimetric detector with an absorber mass{gt}0.1 g. Applications of this technology include dark matter searches and neutrino detection. {copyright} {ital 1995} {ital American} {ital Institute} {ital of} {ital Physics}.

    5. Critical quasiparticle theory applied to heavy fermion metals near an antiferromagnetic quantum phase transition.

      PubMed

      Abrahams, Elihu; Wölfle, Peter

      2012-02-28

      We use the recently developed critical quasiparticle theory to derive the scaling behavior associated with a quantum critical point in a correlated metal. This is applied to the magnetic-field induced quantum critical point observed in YbRh(2)Si(2), for which we also derive the critical behavior of the specific heat, resistivity, thermopower, magnetization and susceptibility, the Grüneisen coefficient, and the thermal expansion coefficient. The theory accounts very well for the available experimental results.

    6. Extended proton-neutron quasiparticle random-phase approximation in a boson expansion method

      NASA Astrophysics Data System (ADS)

      Civitarese, O.; Montani, F.; Reboiro, M.

      1999-08-01

      The proton-neutron quasiparticle random phase approximation (pn-QRPA) is extended to include next to leading order terms of the QRPA harmonic expansion. The procedure is tested for the case of a separable Hamiltonian in the SO(5) symmetry representation. The pn-QRPA equation of motion is solved by using a boson expansion technique adapted to the treatment of proton-neutron correlations. The resulting wave functions are used to calculate the matrix elements of double-Fermi transitions.

    7. Stability properties of nonlinear dynamical systems and evolutionary stable states

      NASA Astrophysics Data System (ADS)

      Gleria, Iram; Brenig, Leon; Rocha Filho, Tarcísio M.; Figueiredo, Annibal

      2017-03-01

      In this paper we address the problem of stability in a general class of non-linear systems. We establish a link between the concepts of asymptotic stable interior fixed points of square Quasi-Polynomial systems and evolutionary stable states, a property of some payoff matrices arising from evolutionary games.

    8. A Database of Force-Field Parameters, Dynamics, and Properties of Antimicrobial Compounds.

      PubMed

      Malloci, Giuliano; Vargiu, Attilio Vittorio; Serra, Giovanni; Bosin, Andrea; Ruggerone, Paolo; Ceccarelli, Matteo

      2015-08-03

      We present an on-line database of all-atom force-field parameters and molecular properties of compounds with antimicrobial activity (mostly antibiotics and some beta-lactamase inhibitors). For each compound, we provide the General Amber Force Field parameters for the major species at physiological pH, together with an analysis of properties of interest as extracted from µs-long molecular dynamics simulations in explicit water solution. The properties include number and population of structural clusters, molecular flexibility, hydrophobic and hydrophilic molecular surfaces, the statistics of intraand inter-molecular H-bonds, as well as structural and dynamical properties of solvent molecules within first and second solvation shells. In addition, the database contains several key molecular parameters, such as energy of the frontier molecular orbitals, vibrational properties, rotational constants, atomic partial charges and electric dipole moment, computed by Density Functional Theory. The present database (to our knowledge the first extensive one including dynamical properties) is part of a wider project aiming to build-up a database containing structural, physico-chemical and dynamical properties of medicinal compounds using different force-field parameters with increasing level of complexity and reliability. The database is freely accessible at http://www.dsf.unica.it/translocation/db/.

    9. Assessing photocatalytic power of g-C3N4 for solar fuel production: A first-principles study involving quasi-particle theory and dispersive forces.

      PubMed

      Osorio-Guillén, J M; Espinosa-García, W F; Moyses Araujo, C

      2015-09-07

      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.

    10. Assessing photocatalytic power of g-C3N4 for solar fuel production: A first-principles study involving quasi-particle theory and dispersive forces

      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.

    11. Decay and Fission Hindrance of Two- and Four-Quasiparticle K Isomers in 254Rf

      NASA Astrophysics Data System (ADS)

      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.

      2015-09-01

      Two isomers decaying by electromagnetic transitions with half-lives of 4.7(1.1) and 247 (73 ) μ s have been discovered in the heavy 254Rf 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 Kπ=8- , ν2(7 /2+[624 ],9 /2-[734 ]) two-quasineutron and the Kπ=1 6+, 8-ν2(7 /2+[624 ],9 /2-[734 ])⊗8-π2(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 254Rf ground state that decays exclusively by spontaneous fission with a half-life of 23.2 (1.1 ) μ s . The absence of sizable fission branches from either of the isomers implies unprecedented fission hindrance relative to the ground state.

    12. Quasi-particles ultrafastly releasing kink bosons to form Fermi arcs in a cuprate superconductor.

      PubMed

      Ishida, Y; Saitoh, T; Mochiku, T; Nakane, T; Hirata, K; Shin, S

      2016-01-05

      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.

    13. Quantitative analysis of valence photoemission spectra and quasiparticle excitations at chromophore-semiconductor interfaces

      NASA Astrophysics Data System (ADS)

      Patrick, Christopher; Giustino, Feliciano

      2013-03-01

      Understanding electron energetics at interfaces between solids and molecules is a key challenge in many areas of nanotechnology research. Here we develop a quantitative theory of quasiparticle excitations at these interfaces and apply it to the prototypical dye-sensitized solar cell interface of N3 dye molecules adsorbed on the anatase TiO2 (101) surface.[2] Our approach combines density-functional calculations on large interface models, bulk GW calculations,[3] image charge renormalization, thermal broadening and configurational disorder to obtain a quasiparticle spectrum in good agreement with experimental photoemission data. Our calculations clarify the atomistic origin of the chromophore peak at low binding energy, and illustrate the dual role played by the TiO2 substrate in screening the quasiparticle states of the N3 molecule through both long-range image-charge effects and direct charge transfer via the covalently-bonded anchor groups. Work funded by the UK EPSRC and the ERC under the EU FP7/ERC Grant No. 239578. Calculations were performed at the Oxford Supercomputing Centre.

    14. Electric dipole response of neutron-rich calcium isotopes in relativistic quasiparticle time blocking approximation

      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.

    15. Nuclear response theory for spin-isospin excitations in a relativistic quasiparticle-phonon coupling framework

      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.

    16. Molecular properties of aqueous solutions: a focus on the collective dynamics of hydration water.

      PubMed

      Comez, L; Paolantoni, M; Sassi, P; Corezzi, S; Morresi, A; Fioretto, D

      2016-07-07

      When a solute is dissolved in water, their mutual interactions determine the molecular properties of the solute on one hand, and the structure and dynamics of the surrounding water particles (the so-called hydration water) on the other. The very existence of soft matter and its peculiar properties are largely due to the wide variety of possible water-solute interactions. In this context, water is not an inert medium but rather an active component, and hydration water plays a crucial role in determining the structure, stability, dynamics, and function of matter. This review focuses on the collective dynamics of hydration water in terms of retardation with respect to the bulk, and of the number of molecules whose dynamics is perturbed. Since water environments are in a dynamic equilibrium, with molecules continuously exchanging from around the solute towards the bulk and vice versa, we examine the ability of different techniques to measure the water dynamics on the basis of the explored time scales and exchange rates. Special emphasis is given to the collective dynamics probed by extended depolarized light scattering and we discuss whether and to what extent the results obtained in aqueous solutions of small molecules can be extrapolated to the case of large biomacromolecules. In fact, recent experiments performed on solutions of increasing complexity clearly indicate that a reductionist approach is not adequate to describe their collective dynamics. We conclude this review by presenting current ideas that are being developed to describe the dynamics of water interacting with macromolecules.

    17. Multi-quasiparticle isomers near stability and reduced pairing

      SciTech Connect

      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.

    18. 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.

    19. Effect of microstructure on static and dynamic mechanical properties of high strength steels

      NASA Astrophysics Data System (ADS)

      Qu, Jinbo

      The high speed deformation behavior of a commercially available dual phase (DP) steel was studied by means of split Hopkinson bar apparatus in shear punch (25m/s) and tension (1000s-1) modes with an emphasis on the influence of microstructure. The cold rolled sheet material was subjected to a variety of heat treatment conditions to produce several different microstructures, namely ferrite plus pearlite, ferrite plus bainite and/or acicular ferrite, ferrite plus bainite and martensite, and ferrite plus different fractions of martensite. Static properties (0.01mm/s for shear punch and 0.001s -1 for tension) of all the microstructures were also measured by an MTS hydraulic machine and compared to the dynamic properties. The effects of low temperature tempering and bake hardening were investigated for some ferrite plus martensite microstructures. In addition, two other materials, composition designed as high strength low alloy (HSLA) steel and transformation induced plasticity (TRIP) steel, were heat treated and tested to study the effect of alloy chemistry on the microstructure and property relationship. A strong effect of microstructure on both static and dynamic properties and on the relationship between static and dynamic properties was observed. According to the variation of dynamic factor with static strength, three groups of microstructures with three distinct behaviors were identified, i.e. classic dual phase (ferrite plus less than 50% martensite), martensite-matrix dual phase (ferrite plus more than 50% martensite), and non-dual phase (ferrite plus non-martensite). Under the same static strength level, the dual phase microstructure was found to absorb more dynamic energy than other microstructures. It was also observed that the general dependence of microstructure on static and dynamic property relationship was not strongly influenced by chemical composition, except the ferrite plus martensite microstructures generated by the TRIP chemistry, which exhibited

    20. Computer simulation of some dynamical properties of the Lorentz gas

      NASA Astrophysics Data System (ADS)

      Joslin, C. G.; Egelstaff, P. A.

      1989-07-01

      We carried out molecular dynamics simulations of a Lorentz gas, consisting of a lone hydrogen molecule moving in a sea of stationary argon atoms. A Lennard-Jones form was assumed for the H2-Ar potential. The calculations were performed at a reduced temperature K * = kT/ɛH 2-Ar = 4.64 and at reduced densities ρ *= ρ Arσ{Ar/3} in the range 0.074-0.414. The placement of Ar atoms was assumed to be random rather than dictated by equilibrium considerations. We followed the trajectories of many H2 molecules, each of which is assigned in turn a velocity given by the Maxwell-Boltzmann distribution at the temperature of the simulation. Solving the equations of motion classically, we obtained the translational part of the incoherent dynamic structure factor for the H2 molecule, S tr( q, ω). This was convoluted with the rotational structure factor S rot( q, ω) calculated assuming unhindered rotation to obtain the total structure factor S( q, ω). Our results agree well with experimental data on this function obtained by Egelstaff et al. At the highest density ( ρ *=0.414) we studied the dependence of S( q, ω) on system size (number of Ar atoms), number of H2 molecules for which trajectories are generated, and the length of time over which these trajectories are followed.

    1. Dynamical Properties of Surface-mounted Dipolar Molecular Rotators

      NASA Astrophysics Data System (ADS)

      Underwood, Jason; Price, John; Caskey, Douglas; Michl, Josef

      2007-03-01

      We use dielectric relaxation spectroscopy (DRS) to study the rotational dynamics of dipolar molecules mounted on fused SiO2 surfaces. Each ``molecular rotor'' consists of three parts: 1) a mounting group for attachment to the substrate, 2) a rotating group having a permanent dipole moment, and 3) an axis connecting the rotor to the attachment group. Attachment is facilitated either by covalent bonding through reaction of silane groups with surface hydroxyls or by van der Waals interactions. Fused SiO2 substrates are patterned with interdigitated electrode Au capacitors (C ˜ 1 pF), and rotor molecule dynamics are characterized by measurement of the capacitance C and loss tangent δ≡ReZ/ImZ. We employ a ratio-transformer bridge technique to measure these quantities, with sensitivities in C and δ of 1 aF and 1 ppm, respectively. A unique aspect of this work is the experimental apparatus, which allows us to prepare sub-monolayer films, determine coverage via two independent methods (DRS and XPS), and study molecule rotational motion, in-situ in ultra-high vacuum. Results will be presented on the kinetics of rotor adsorption/desorption, barrier height and asymmetry of the rotational potential of the molecules, and the effects of varying rotor coverages and adventitious H2O.

    2. Dynamical properties of confined supercooled water: an NMR study

      NASA Astrophysics Data System (ADS)

      Mallamace, Francesco; Broccio, Matteo; Corsaro, Carmelo; Faraone, Antonio; Liu, Li; Mou, Chung-Yuan; Chen, Sow-Hsin

      2006-09-01

      We report a set of dynamical data of confined water measured in a very deeply supercooled regime (290-190 K). Water is contained in silica matrices (MCM-41-S) which consist of 1D cylindrical pores with diameters d = 14,18 and 24 Å. When confined in these tubular pores, water does not crystallize, and can be supercooled well below 200 K. We use the NMR technique to obtain the characteristic proton relaxation time-constants (the spin-lattice relaxation time-constant T1 and the spin-spin relaxation time-constant T2) and a direct measurement of the self-diffusion coefficient in the whole temperature range. We give evidence of the existence of a fragile-to-strong dynamic crossover (FSC) at TL = 225 K from the temperature dependence of the self-diffusion coefficient. A combination of the NMR self-diffusion coefficient with the average translational relaxation time, as measured by quasi-elastic neutron scattering, shows a well defined decoupling of transport coefficients, i.e. the breakdown of the Stokes-Einstein relation, on approaching the crossover temperature TL.

    3. Droplets in Microchannels: Dynamical Properties of the Lubrication Film.

      PubMed

      Huerre, Axel; Theodoly, Olivier; Leshansky, Alexander M; Valignat, Marie-Pierre; Cantat, Isabelle; Jullien, Marie-Caroline

      2015-08-07

      We study the motion of droplets in a confined, micrometric geometry, by focusing on the lubrication film between a droplet and a wall. When capillary forces dominate, the lubrication film thickness evolves nonlinearly with the capillary number due to the viscous dissipation between the meniscus and the wall. However, this film may become thin enough (tens of nanometers) that intermolecular forces come into play and affect classical scalings. Our experiments yield highly resolved topographies of the shape of the interface and allow us to bring new insights into droplet dynamics in microfluidics. We report the novel characterization of two dynamical regimes as the capillary number increases: (i) at low capillary numbers, the film thickness is constant and set by the disjoining pressure, while (ii) above a critical capillary number, the interface behavior is well described by a viscous scenario. At a high surfactant concentration, structural effects lead to the formation of patterns on the interface, which can be used to trace the interface velocity, that yield direct confirmation of the boundary condition in the viscous regime.

    4. Droplets in Microchannels: Dynamical Properties of the Lubrication Film

      NASA Astrophysics Data System (ADS)

      Huerre, Axel; Theodoly, Olivier; Leshansky, Alexander M.; Valignat, Marie-Pierre; Cantat, Isabelle; Jullien, Marie-Caroline

      2015-08-01

      We study the motion of droplets in a confined, micrometric geometry, by focusing on the lubrication film between a droplet and a wall. When capillary forces dominate, the lubrication film thickness evolves nonlinearly with the capillary number due to the viscous dissipation between the meniscus and the wall. However, this film may become thin enough (tens of nanometers) that intermolecular forces come into play and affect classical scalings. Our experiments yield highly resolved topographies of the shape of the interface and allow us to bring new insights into droplet dynamics in microfluidics. We report the novel characterization of two dynamical regimes as the capillary number increases: (i) at low capillary numbers, the film thickness is constant and set by the disjoining pressure, while (ii) above a critical capillary number, the interface behavior is well described by a viscous scenario. At a high surfactant concentration, structural effects lead to the formation of patterns on the interface, which can be used to trace the interface velocity, that yield direct confirmation of the boundary condition in the viscous regime.

    5. Dynamic and static properties of the invaded cluster algorithm

      NASA Astrophysics Data System (ADS)

      Moriarty, K.; Machta, J.; Chayes, L. Y.

      1999-02-01

      Simulations of the two-dimensional Ising and three-state Potts models at their critical points are performed using the invaded cluster (IC) algorithm. It is argued that observables measured on a sublattice of size l should exhibit a crossover to Swendsen-Wang (SW) behavior for l sufficiently less than the lattice size L, and a scaling form is proposed to describe the crossover phenomenon. It is found that the energy autocorrelation time τɛ(l,L) for an l×l sublattice attains a maximum in the crossover region, and a dynamic exponent zIC for the IC algorithm is defined according to τɛ,max~LzIC. Simulation results for the three-state model yield zIC=0.346+/-0.002, which is smaller than values of the dynamic exponent found for the SW and Wolff algorithms and also less than the Li-Sokal bound. The results are less conclusive for the Ising model, but it appears that zIC<0.21 and possibly that τɛ,max~ln L so that zIC=0-similar to previous results for the SW and Wolff algorithms.

    6. General Critical Properties of the Dynamics of Scientific Discovery

      SciTech Connect

      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.

    7. Validation of a Laboratory Method for Evaluating Dynamic Properties of Reconstructed Equine Racetrack Surfaces

      PubMed Central

      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

    8. Molecular Dynamics Simulations of Acoustic Properties of Colloidal Suspensions

      NASA Astrophysics Data System (ADS)

      Noguez, Cecilia; Esquivel-Sirvent, Raul; Ramírez-Santiago, Guillermo

      1998-03-01

      Recent experiments of ultrasound waves in colloidal suspensions [1] have found that the acoustic velocity and attenuation exhibit an anomalous behavior close to the solid volume concentration of 40%. Currently, there appears that there is no clear understanding of these results. Motivated by these observations we have carried out extensive non-equilibrium molecular dynamics simulations to study the propagation of pressure waves through a colloidal suspension. The simulations consider the far from equilibrium corrections and calculate the viscosity and attenuation of sound waves traveling in the suspension. These quantities are studied as functions of frecuency and volume fraction. The possible relation between the results from the simulations and the experimental observatios is briefly discussed. [1] R. Esquivel-Sirvent and D. H. Green, Appl. Phys. Lett. 67, 3087 (1995); ibid, Mat. Res. Soc. Symp. 407, p. 99 (1996).

    9. 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.

    10. Dynamical properties of nucleus boundaries in photoinduced structural change

      NASA Astrophysics Data System (ADS)

      Ishida, Kunio; Nasu, Keiichiro

      2014-01-01

      Dynamics of the boundaries of photoinduced nuclei in electron-phonon systems is theoretically studied. By regarding the spatial distribution of the excited electronic state population as a geometric pattern, we applied the multifractal analysis to it and calculated the temporal behavior of the fractal dimension f(α) as a function of the Lipschitz-Hölder exponent α, which is an appropriate method for understanding the cooperative relaxation process of photoexcited states. We found that the incubation period observed in various types of photoinduced cooperative phenomena corresponds to the formation of embryonic nuclei which is driven by nonadiabatic/adiabatic transition between electronic states during the relaxation of the Franck-Condon state.

    11. 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.

    12. 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.

    13. Dynamic regulation of hepatic lipid droplet properties by diet.

      PubMed

      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.

    14. Dynamic Regulation of Hepatic Lipid Droplet Properties by Diet

      PubMed Central

      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

    15. Short time properties, dynamic fragility and pressure effects in deeply supercooled polymer melts

      NASA Astrophysics Data System (ADS)

      Saltzman, Erica J.; Schweizer, Kenneth S.

      2007-05-01

      Our activated barrier hopping theory of segmental relaxation in deeply supercooled polymer melts is applied to compute short time properties including the glassy shear modulus, localization length and vibrational frequency. Numerical calculations for specific polymers suggest the theory simultaneously predicts a reasonable elastic modulus, localized state vibrational frequency, dynamic fragility and dynamic crossover and glass transition temperatures. The theory also provides explicit connections between short time-/length-scale properties and the slow alpha relaxation process. The extension of the theory to elevated pressures is initiated. Pressure is found to broaden the deeply supercooled regime and reduce the dynamic fragility. However, the predicted Rossler-Sokolov universal supra-Arrhenius law for the temperature dependence of the alpha relaxation time remains accurate at all pressures. A common theme is the essential role played by the ratio of the dynamic crossover temperature (ideal mode coupling critical temperature) and kinetic glass transition temperature even in the deeply supercooled regime where activated processes are dominant.

    16. Accurate energy bands calculated by the hybrid quasiparticle self-consistent GW method implemented in the ecalj package

      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.

    17. The Optical Spectrum of LaAlO3: Quasiparticle Energies and the Effect of Lattice Screening

      NASA Astrophysics Data System (ADS)

      Zhang, Xiao; Schleife, Andre

      Lanthanum aluminate (LaAlO3) is a commonly used high- κ dielectric material but its exact optical properties are not well understood. By solving the Bethe-Salpeter Equation for the optical polarization function, which describes the interaction between electrons and holes, a precise prediction of the dielectric function can be obtained. However, for LaAlO3, there are two major problems limiting the computational study: The first problem is that due to the complicated conduction band structure, the quasiparticle effect needs to be taken into account, which makes the calculations costly. We resolved this problem by interpolating accurate eigenenergies computed using a hybrid exchange-correlation functional to a dense k-point grid. Another problem is that for such high- κ materials, the lattice contribution to the dielectric screening may be important. We investigated this by computing the optical spectrum using electronic constant, static dielectric constant and the average of both and found that taking lattice contribution into account significantly reduces excitonic effects. All results are compared to available experiments.

    18. Reprint of : Hanbury-Brown Twiss noise correlation with time controlled quasi-particles in ballistic quantum conductors

      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.

    19. 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.

    20. Investigation of dynamic properties of erbium fiber laser for ultrasonic sensing.

      PubMed

      Wu, Qi; Okabe, Yoji; Sun, Junqiang

      2014-04-07

      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.

    1. 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.

    2. Mean and covariance properties of dynamic PET reconstructions from list-mode data.

      PubMed

      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.

    3. Mechanical, Thermal and Dynamic Mechanical Properties of PP/GF/xGnP Nanocomposites

      NASA Astrophysics Data System (ADS)

      Ashenai Ghasemi, F.; Ghorbani, A.; Ghasemi, I.

      2017-03-01

      The mechanical, thermal, and dynamic mechanical properties of ternary nanocomposites based on polypropylene, short glass fibers, and exfoliated graphene nanoplatelets were studied. To investigate the mechanical properties, uniaxial tensile and Charpy impact tests were carried out. To study the crystallinity of the compositions, a DSC test was performed. A dynamic mechanical analysis was used to characterize the storage modulus and loss factor (tan δ). The morphology of the composites was studied by a scanning electron microscope (SEM). The results obtained are presented in tables and graphics.

    4. Pressure dependence of structural and dynamical properties in melt sulfur: Evidence for two successive chain breakages

      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.

    5. Lattice dynamics and thermoelectric properties of nanocrystalline silicon-germanium alloys

      SciTech Connect

      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.

    6. Dynamic Modeling Accuracy Dependence on Errors in Sensor Measurements, Mass Properties, and Aircraft Geometry

      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.

    7. Nano-Wilhelmy investigation of dynamic wetting properties of AFM tips through tip-nanobubble interaction.

      PubMed

      Wang, Yuliang; Wang, Huimin; Bi, Shusheng; Guo, Bin

      2016-07-25

      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.

    8. Nano-Wilhelmy investigation of dynamic wetting properties of AFM tips through tip-nanobubble interaction

      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.

    9. Nano-Wilhelmy investigation of dynamic wetting properties of AFM tips through tip-nanobubble interaction

      PubMed Central

      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

    10. Dynamic rheological properties of plant cell-wall particle dispersions.

      PubMed

      Day, Li; Xu, Mi; Øiseth, Sofia K; Lundin, Leif; Hemar, Yacine

      2010-12-01

      The rheological behaviour of plant cell-wall particle dispersions was investigated using dynamic oscillatory measurements. Two starting plant materials, broccoli stem and carrot were used and two types of particles were obtained by mechanically shearing blanched (80°C, 10 min) or cooked (100°C, 15 min) plant tissues. Blanching resulted in cell-wall particles made up of a collection of clusters of cells with an average particles size of ∼200 μm, while cooking generated nearly all single-cell particles with an average particle size of ∼80 μm. The rheological measurements showed that in the range of weight concentrations considered (∼0.5% to ∼8%) the dispersions behaved as elastic materials with the elastic modulus G' higher than G″ within the frequency range (0.01-10 Hz). This study shows that the behaviour of the complex modulus G* as a function of the effective volume fraction ϕ can be modelled using different theoretical equations. To do so, it is assumed that below a critical volume fraction ϕc a network of plant cell-wall particles was formed and G* as a function of ϕ obeys a power-law relationship. However above ϕc, where the particles were highly packed, G* could be modelled using theoretical equations developed for concentrated emulsions and elastic particle dispersions.

    11. Characterization of Sensory Properties of Flavanols - A Molecular Dynamic Approach.

      PubMed

      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.

    12. Phonon properties of graphene derived from molecular dynamics simulations

      PubMed Central

      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

    13. Nanocrystalline silicon: lattice dynamics and enhanced thermoelectric properties.

      PubMed

      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.

    14. Nanocrystalline silicon: Lattice dynamics and enhanced thermoelectric properties

      DOE PAGES

      Claudio, Tania; Stein, Niklas; Stroppa, Daniel G.; ...

      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

    15. Nanocrystalline silicon: Lattice dynamics and enhanced thermoelectric properties

      SciTech Connect

      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.

    16. Dynamically stabilized magnetic skyrmions

      PubMed Central

      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

    17. 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.

    18. Dynamical properties of the hydration shell of fully deuterated myoglobin

      SciTech Connect

      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.

    19. The effects of dynamic stretching on plantar flexor muscle-tendon tissue properties.

      PubMed

      Samukawa, Mina; Hattori, Masaki; Sugama, Naoko; Takeda, Naoki

      2011-12-01

      Dynamic stretching is commonly used in warm-up routines for athletic activities. Even though several positive effects of dynamic stretching on athletic performance have been reported, the effects on the muscle-tendon unit (MTU) itself are still unclear. The objective of this study is to determine the effects of dynamic stretching on the ankle plantar flexor muscle-tendon properties by use of ultrasonography. Twenty healthy male subjects participated in the present study. The subjects were asked to engage in dynamic stretching of plantar flexors for 30 s and to repeat for 5 sets. Ankle dorsiflexion ROM was measured before and after the dynamic stretching. Changes in the displacement of the myotendinous junction (MTJ), pennation angle, and fascicle length were also determined by using ultrasonography. Ankle dorsiflexion ROM increased significantly after the dynamic stretching (p < 0.0001). A significant distal displacement of the MTJ was observed until the second stretching set (p < 0.001) with no significant changes thereafter. Pennation angle, and fascicle length were unaffected by the dynamic stretching. Dynamic stretching was shown to be effective in increasing ankle joint flexibility. Outcomes that could have indicated changes in muscle tissue (such as the pennation angle and fascicle length) were unaltered. However, a significant displacement of the MTJ was found, indicating some change in the tendon tissues. Therefore, dynamic stretching of the plantar flexors was considered an effective means of lengthening the tendon tissues.

    20. Dynamic properties of small-scale solar wind plasma fluctuations.

      PubMed

      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.

    1. Lattice Dynamical Properties of Ferroelectric Thin Films at the Nanoscale

      SciTech Connect

      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.

    2. 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.

    3. Molecular modeling of imidazolium-based [Tf2N-] ionic liquids: microscopic structure, thermodynamic and dynamic properties, and segmental dynamics.

      PubMed

      Logotheti, Georgia-Evangelia; Ramos, Javier; Economou, Ioannis G

      2009-05-21

      The microscopic structure, thermodynamic properties, local segmental dynamics, and self-diffusion coefficients of three ionic liquids (ILs) with a common anion, namely, the bis(trifluoromethylsulfonyl) imide ([Tf2N-]), and imidazolium-based cations that differ in the alkyl tail length, namely, the 1-butyl-3-methylimidazolium ([C4mim+]), the 1-hexyl-3-methylimidazolium ([C6mim+]), and the 1-octyl-3-methylimidazolium ([C8mim+]), are calculated over the temperature range of 298.15-333.15 K and pressure range of 0.1-60 MPa. Quantum calculations based on density functional theory are performed on isolated ion pairs, and minimum energy conformers are identified. Electronic density results are used to estimate the electrostatic potential of a molecular force field that is used subsequently for long molecular dynamics (MD) simulations of bulk ILs. Thermodynamic properties calculated from MD are shown to be in excellent agreement for the bulk density and good agreement for derivative properties when compared to experimental data. The new force field is an improvement over earlier ones for the same ILs. The microscopic structure as expressed through the radial distribution function is thoroughly calculated, and it is shown that the bulk structure characteristics are very similar to those obtained from the quantum calculations on isolated ion pairs. The segmental dynamics expressed in terms of bond and torsion angle decorrelation is shown to assume a broad range of characteristic times. Molecular segments in the alkyl tail of the cations are significantly faster than segments in the vicinity of the imidazolium ring. Finally, the new force field predicts accurately the self-diffusion coefficients of the cations and the anions over the entire temperature range examined, thus confirming its validity for a broad range of physical properties.

    4. Effects of Temperature Control Algorithms on Transport Properties and Kinetics in Molecular Dynamics Simulations.

      PubMed

      Basconi, Joseph E; Shirts, Michael R

      2013-07-09

      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

    5. Elasticity and Dynamic Properties of Ionic Micellar Nematics

      NASA Astrophysics Data System (ADS)

      Plumley, Sulakshana Sathi

      1990-01-01

      Micellar liquid crystals are formed in aqueous solutions of surfactants. Three ionic surfactant systems were used in this dissertation research: Potassium laurate system (KL/1-dec/D_2O), Sodium decyl sulfate system (SDS/1-dec/D_2O) and Cesium perfluorooctanoate system (CsPFO/H_2 O). The KL and SDS systems show three nematic phases: two uniaxial nematic and an intervening biaxial nematic phase. The nematic-nematic transitions are all second order. The aim of this research is to study the similarities and dissimilarities in physical properties of the different systems. In the CsPFO system, the birefringence and density were studied over the N-S transition which shows an unusual hysteresis. Rotational viscosities of micellar nematics were measured by monitoring the relaxation of the optical axes as a function of time in the presence of magnetic field. The KL and SDS systems show significant differences in viscosities and elastic constants. The elastic constants in KL and SDS systems were measured to be of the order of 10^{ -7}-10^{-8} dynes which is an order smaller than for thermotropic systems. The viscosity measured in the middle of N_{ rm C} phase is about 60 poise in SDS system while it is about 10 poise in the KL system. In the SDS system, a strong pretransitional effect is seen at the N_{rm BX} -N_{rm C} transition resulting in a decrease in viscosity. It is probably due to a change in short range interaction of the micelles. Birefringence measurements were taken for CsPFO system over the N-S transition to study the hysteresis at N-S transition. Density measurements were also done for the same purpose. Measurements taken at the different scan rate showed that there was still a small hysteresis even at rates as slow as 1mk/min. It is remarkable that in the SDS and CsPFO systems the density change at N-I transition is negative while the density change is positive at N-S transition. It indicates that there are different changes in the micellar structure. An

    6. 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

    7. QRAP: A numerical code for projected (Q)uasiparticle (RA)ndom (P)hase approximation

      NASA Astrophysics Data System (ADS)

      Samana, A. R.; Krmpotić, F.; Bertulani, C. A.

      2010-06-01

      A computer code for quasiparticle random phase approximation - QRPA and projected quasiparticle random phase approximation - PQRPA models of nuclear structure is explained in details. The residual interaction is approximated by a simple δ-force. An important application of the code consists in evaluating nuclear matrix elements involved in neutrino-nucleus reactions. As an example, cross sections for 56Fe and 12C are calculated and the code output is explained. The application to other nuclei and the description of other nuclear and weak decay processes are also discussed. Program summaryTitle of program: QRAP ( Quasiparticle RAndom Phase approximation) Computers: The code has been created on a PC, but also runs on UNIX or LINUX machines Operating systems: WINDOWS or UNIX Program language used: Fortran-77 Memory required to execute with typical data: 16 Mbytes of RAM memory and 2 MB of hard disk space No. of lines in distributed program, including test data, etc.: ˜ 8000 No. of bytes in distributed program, including test data, etc.: ˜ 256 kB Distribution format: tar.gz Nature of physical problem: The program calculates neutrino- and antineutrino-nucleus cross sections as a function of the incident neutrino energy, and muon capture rates, using the QRPA or PQRPA as nuclear structure models. Method of solution: The QRPA, or PQRPA, equations are solved in a self-consistent way for even-even nuclei. The nuclear matrix elements for the neutrino-nucleus interaction are treated as the beta inverse reaction of odd-odd nuclei as function of the transfer momentum. Typical running time: ≈ 5 min on a 3 GHz processor for Data set 1.

    8. Apparatus for characterizing the temporo-spatial properties of a dynamic fluid front and method thereof

      DOEpatents

      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.

    9. Apparatus for characterizing the temporo-spatial properties of a dynamic fluid front and method thereof

      DOEpatents

      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.

    10. Resolving Dynamic Properties of Polymers through Coarse-Grained Computational Studies

      SciTech Connect

      Salerno, K. Michael; Agrawal, Anupriya; Perahia, Dvora; Grest, Gary S.

      2016-02-05

      Coupled length and time scales determine the dynamic behavior of polymers and underlie their unique viscoelastic properties. To resolve the long-time dynamics it is imperative to determine which time and length scales must be correctly modeled. In this paper, we probe the degree of coarse graining required to simultaneously retain significant atomistic details and access large length and time scales. The degree of coarse graining in turn sets the minimum length scale instrumental in defining polymer properties and dynamics. Using linear polyethylene as a model system, we probe how the coarse-graining scale affects the measured dynamics. Iterative Boltzmann inversion is used to derive coarse-grained potentials with 2–6 methylene groups per coarse-grained bead from a fully atomistic melt simulation. We show that atomistic detail is critical to capturing large-scale dynamics. Finally, using these models we simulate polyethylene melts for times over 500 μs to study the viscoelastic properties of well-entangled polymer melts.

    11. The electronic and optical properties of warm dense nitrous oxide using quantum molecular dynamics simulations

      SciTech Connect

      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.

    12. Molecular dynamics simulation of structure, thermodynamic, and dynamic properties of poly(dimethylsilamethylene), poly(dimethylsilatrimethylene) and their alternating copolymer.

      PubMed

      Makrodimitri, Zoi A; Raptis, Vasilios E; Economou, Ioannis G

      2006-08-17

      Molecular dynamics is used for the simulation of silicon-containing polymers with promising membrane material properties. An atomistic force field is developed for the description of bond bending, torsional angle variation, and nonbonded intra- and intermolecular interactions. Detailed ab initio quantum mechanics calculations on corresponding monomers that appeared recently in the literature are used for the parametrization of the bonded and nonbonded local intramolecular force field. For the intermolecular and nonbonded nonlocal intramolecular interactions, parameters are obtained from accurate force fields proposed in the literature for similar compounds. The force field is used subsequently for the calculation of thermodynamic, structure, and dynamic properties of two homopolymers, namely, poly(dimethylsilamethylene) and poly(dimethylsilatrimethylene), and their alternating copolymer. A wide range of temperatures and pressures is examined. Polymer systems of different molecular weights are simulated. Experimental data available for these polymers are very limited. In all cases, simulation results are in good agreement with these data. Furthermore, simulation results agree very well with empirical macroscopic correlations used widely for rubbery polymers for the properties under consideration.

    13. Guidelines for sampling for dynamic soil properties for soil survey updates

      Technology Transfer Automated Retrieval System (TEKTRAN)

      Dynamic soil property data can be collected during soil survey updates to add value to soil survey products and meet users’ needs. Producers and land managers need information about soil and ecosystem change in order to plan for long-term productivity, conduct monitoring and assessments and predict ...

    14. Global and local properties used as analyses tools for molecular-dynamics simulations

      NASA Astrophysics Data System (ADS)

      Bachlechner, Martina E.; Anderson, Jonas T.; Cao, Deng; Leonard, Robert H.; Owens, Eli T.; Schiffbauer, Jarrod E.; Burky, Melissa R.; Ducatman, Samuel C.; Guffey, Eric J.; Serrano Ramos2, Fernando

      2006-03-01

      Molecular dynamics simulations have been used to study mechanical failure in realistic interface materials. Averaging over the individual atoms' contributions yields local and global information including displacements, bond angles, strains, stress tensor components, and pair distribution functions. A combined analysis of global and local properties facilitates detailed insight in the mechanisms of failure, which will eventually guide on how to prevent failure of interfaces.

    15. Suggested Courseware for the Non-Calculus Physics Student: Fluid Dynamics, Kinetic Theory, and Thermal Properties.

      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)

    16. Importance of dynamic properties of idiotopes in interactions with anti-Id antibodies.

      PubMed

      Voss, E W; Weidner, K M; Denzin, L K

      1992-02-01

      The concept of fluctuating conformational substates in equilibrium characterizing variable-regions of immunoglobulin idiotypes is discussed in terms of the dynamic properties of idiotopes and their stabilization upon interactions with anti-idiotope antibodies. Uniquely, polyclonal anti-Id antibodies are viewed in cooperative immobilizing interactions with the idiotopes thereby facilitating formation of stable complexes.

    17. Recording of lymph flow dynamics in microvessels using correlation properties of scattered coherent radiation

      SciTech Connect

      Fedosov, I V; Tuchin, Valerii V; Galanzha, E I; Solov'eva, A V; Stepanova, T V

      2002-11-30

      The direction-sensitive method of microflow velocity measurements based on the space - time correlation properties of the dynamic speckle field is described and used for in vivo monitoring of lymph flow in the vessels of rat mesentery. The results of measurements are compared with the data obtained from functional video microscopy of the microvessel region. (laser biology and medicine)

    18. Projected quasiparticle calculations for the N =82 odd-proton isotones

      SciTech Connect

      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.

    19. 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.

    20. Multi-quasiparticle excitation: Extending shape coexistence in A{approx}190 neutron-deficient nuclei

      SciTech Connect

      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.

    1. Anomalous quasiparticle lifetime and strong electron-phonon coupling in graphite.

      PubMed

      Sugawara, K; Sato, T; Souma, S; Takahashi, T; Suematsu, H

      2007-01-19

      We have performed ultrahigh-resolution angle-resolved photoemission spectroscopy on high-quality single crystals of graphite to elucidate the character of low-energy excitations. We found evidence for a well-defined quasiparticle (QP) peak in the close vicinity of the Fermi level comparable to the nodal QP in high-T(c) cuprates, together with the mass renormalization of the band at an extremely narrow momentum region around the K(H) point. Analysis of the QP lifetime demonstrates the presence of strong electron-phonon coupling and linear energy dependence of the QP scattering rate indicative of a marked deviation from the conventional Fermi-liquid theory.

    2. Collisional energy losses in relativistic nuclear collisions within an effective quasiparticle model

      SciTech Connect

      Tarasov, Yu. A.

      2009-10-15

      We investigate the collisional energy losses of the fast gluons and light quarks in quark-gluon plasma produced in central (Au+Au) collisions at at energies currently available at the BNL Relativistic Heavy Ion Collider (RHIC) ({radical}(s{sub NN})=200 GeV). We use the effective quasiparticle model for investigation of physical characteristic of expanding plasma. We take into account the possibility of hot glue production at the first stage. We calculate these energy losses and compare them with radiative energy losses of gluons and quarks in an analogous model. We show that radiative energy losses exceed considerably the collisional energy losses.

    3. Quasiclassical calculation of the quasiparticle thermal conductivity in a mixed state

      NASA Astrophysics Data System (ADS)

      Adachi, Hiroto; Miranovic, Predrag; Ichioka, Masanori; Machida, Kazushige

      2007-03-01

      We report the result of calculation of the quasiparticle thermal conductivity κxx(∇T⊥B) in the vortex state of a two-dimensional superconductor. We compute κxx for both s-wave and d-wave superconductors, taking account of the spatial dependence of normal Green's function g, which is neglected in the previous studies using the Brandt-Pesch-Tewordt (BPT) method. Our results indicate that κxx based on the BPT method is slightly underestimated due to its incoherent spatial averaging procedure.

    4. Probing quasiparticle states in strongly interacting atomic gases by momentum-resolved Raman photoemission spectroscopy

      NASA Astrophysics Data System (ADS)

      Dao, Tung-Lam; Carusotto, Iacopo; Georges, Antoine

      2009-08-01

      We investigate a momentum-resolved Raman spectroscopy technique which is able to probe the one-body spectral function and the quasiparticle states of a gas of strongly interacting ultracold atoms. This technique is inspired by angle-resolved photoemission spectroscopy, a powerful experimental probe of electronic states in solid-state systems. Quantitative examples of experimentally accessible spectra are given for the most significant regimes along the BEC-BCS crossover. When the theory is specialized to rf spectroscopy, agreement is found with recent experimental data. The main advantages of this Raman spectroscopy over existing techniques are pointed out.

    5. Nodal quasiparticles and the onset of spin-density-wave order in cuprate superconductors.

      PubMed

      Pelissetto, Andrea; Sachdev, Subir; Vicari, Ettore

      2008-07-11

      We present a theory for the onset of spin-density-wave order in the superconducting ground state of the cuprates. We compute the scaling dimensions of allowed perturbations of a "relativistic" fixed point with O4 x O(3) symmetry, including those associated with the fermionic nodal Bogoliubov quasiparticles. Analyses of up to six loops show that all perturbations with square lattice symmetry are likely irrelevant. We demonstrate that the fermion spectral functions are primarily damped by the coupling to fluctuations of a composite field with Ising nematic order. A number of other experimental implications are also discussed.

    6. Anisotropic Elastography for Local Passive Properties and Active Contractility of Myocardium from Dynamic Heart Imaging Sequence

      PubMed Central

      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

    7. Dependence of Dynamic Modeling Accuracy on Sensor Measurements, Mass Properties, and Aircraft Geometry

      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

    8. 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.

    9. Anisotropic elastography for local passive properties and active contractility of myocardium from dynamic heart imaging sequence.

      PubMed

      Liu, Yi; 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.

    10. Frequency-modulated light scattering interferometry employed for optical properties and dynamics studies of turbid media

      PubMed Central

      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

    11. Dynamic-mechanical and thermomechanical properties of cellulose nanofiber/polyester resin composites.

      PubMed

      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.

    12. Woven glass fabric reinforced laminates based on polyolefin wastes: Thermal, mechanical and dynamic-mechanical properties

      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.

    13. The need for speed: informed land acquisitions for conservation in a dynamic property market.

      PubMed

      McDonald-Madden, Eve; Bode, Michael; Game, Edward T; Grantham, Hedley; Possingham, Hugh P

      2008-11-01

      Land acquisition is a common approach to biodiversity conservation but is typically subject to property availability on the public market. Consequently, conservation plans are often unable to be implemented as intended. When properties come on the market, conservation agencies must make a choice: purchase immediately, often without a detailed knowledge of its biodiversity value; survey the parcel and accept the risk that it may be removed from the market during this process; or not purchase and hope a better parcel comes on the market at a later date. We describe both an optimal method, using stochastic dynamic programming, and a simple rule of thumb for making such decisions. The solutions to this problem illustrate how optimal conservation is necessarily dynamic and requires explicit consideration of both the time period allowed for implementation and the availability of properties.

    14. High Resolution Angle Resolved Photoemission Studies on Quasi-Particle Dynamics in Graphite

      SciTech Connect

      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.

    15. Molecular dynamics simulations of highly cross-linked polymer networks: prediction of thermal and mechanical properties

      NASA Astrophysics Data System (ADS)

      Shenogina, Natalia; Tsige, Mesfin; Mukhopadhyay, Sharmila; Patnaik, Soumya

      2012-02-01

      We use all-atom molecular dynamics (MD) simulations to predict the mechanical and thermal properties of thermosetting polymers. Atomistic simulation is a promising tool which can provide detailed structure-property relationships of densely cross-linked polymer networks. In this work we study the thermo-mechanical properties of thermosetting polymers based on amine curing agents and epoxy resins and have focused on the DGEBA/DETDA epoxy system. At first we describe the modeling approach to construction of realistic all-atom models of densely cross-linked polymer matrices. Subsequently, a series of atomistic simulations was carried out to examine the simulation cell size effect as well as the role of cross-linking density and chain length of the resin strands on thermo-mechanical properties at different temperatures. Two different methods were used to deform the polymer networks. Both static and dynamic approaches to calculating the mechanical properties were considered and the thermo-mechanical properties obtained from our simulations were found in reasonable agreement with experimental values.

    16. Effects of cellular homeostatic intrinsic plasticity on dynamical and computational properties of biological recurrent neural networks.

      PubMed

      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.

    17. Characterization of dynamic change of Fan-delta reservoir properties in water-drive development

      SciTech Connect

      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.

    18. 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.

    19. Thermodynamic scaling of dynamic properties of liquid crystals: Verifying the scaling parameters using a molecular model

      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.

    20. Quasiparticle interference from different impurities on the surface of pyrochlore iridates: Signatures of the Weyl phase

      NASA Astrophysics Data System (ADS)

      Lambert, F.; Schnyder, A. P.; Moessner, R.; Eremin, I.

      2016-10-01

      Weyl semimetals are gapless three-dimensional topological materials where two bands touch at an even number of points in the bulk Brillouin zone. These semimetals exhibit topologically protected surface Fermi arcs, which pairwise connect the projected bulk band touchings in the surface Brillouin zone. Here, we analyze the quasiparticle interference patterns of the Weyl phase when time-reversal symmetry is explicitly broken. We use a multiband d -electron Hubbard Hamiltonian on a pyrochlore lattice, relevant for the pyrochlore iridate R2Ir2O7 (where R is a rare earth). Using exact diagonalization, we compute the surface spectrum and quasiparticle interference (QPI) patterns for various surface terminations and impurities. We show that the spin and orbital texture of the surface states can be inferred from the absence of certain backscattering processes and from the symmetries of the QPI features for nonmagnetic and magnetic impurities. Furthermore, we show that the QPI patterns of the Weyl phase in pyrochlore iridates may exhibit additional interesting features that go beyond those found previously in TaAs.

    1. Quasiparticle band structure of infinite hydrogen fluoride and hydrogen chloride chains.

      PubMed

      Buth, Christian

      2006-10-21

      We study the quasiparticle band structure of isolated, infinite (HF)(infinity) and (HCl)(infinity) 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.

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

      NASA Astrophysics Data System (ADS)

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

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

    3. Thermodynamics and higher order moments in SU(3) linear σ-model with gluonic quasiparticles

      NASA Astrophysics Data System (ADS)

      Nasser Tawfik, Abdel; Magdy, Niseem

      2015-01-01

      In the framework of the linear σ-model (LSM) with three quark flavors, the chiral phase diagram at finite temperature and density is investigated. For temperatures higher than the critical temperature ({{T}c}), we added to the LSM the gluonic sector from the quasi-particle model (QPM), which assumes that the interacting gluons in the strongly interacting matter, the quark-gluon plasma (QGP), are phenomenologically the same as non-interacting massive quasi-particles. The dependence of the chiral condensates of strange and non-strange quarks on the temperature and chemical potential is analyzed. Then, we calculate the thermodynamics in the new approach (using a combination of the LSM and the QPM). Confronting the results with those from recent lattice quantum chromodynamics simulations reveals an excellent agreement for almost all thermodynamic quantities. The dependences of the first-order and second-order moments of the particle multiplicity on the chemical potential at fixed temperature are studied. These investigations are implemented through characterizing the large fluctuations accompanying the chiral phase transition. The results for the first-order and second-order moments are compared with those from the SU(3) Polyakov linear σ-model (PLSM). Also, the resulting phase diagrams deduced in the PLSM and the LSM+QPM are compared with each other.

    4. Evolution, Interaction, and Intrinsic Properties of Dislocations in Intermetallics: Anisotropic 3D Dislocation Dynamics Approach

      SciTech Connect

      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.

    5. Nodal Quasiparticle Lifetime in the Superconducting State of Bi2Sr2CaCu2O8+δ

      NASA Astrophysics Data System (ADS)

      Corson, J.; Orenstein, J.; Oh, Seongshik; O'Donnell, J.; Eckstein, J. N.

      2000-09-01

      We have measured the complex conductivity σ of a Bi2Sr2CaCu2O8+δ thin film between 0.2 and 0.8 THz. We find σ in the superconducting state to be well described as the sum of contributions from quasiparticles, condensate, and order parameter fluctuations which draw 30% of the spectral weight from the condensate. An analysis based on this decomposition yields a quasiparticle scattering rate on the order of kBT/ħ for temperatures below Tc.

    6. Molecular structure and dynamical properties of niosome bilayers with and without cholesterol incorporation: A molecular dynamics simulation study

      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.

    7. Microscopic properties of liquid water from combined ab initio molecular dynamics and energy decomposition studies.

      PubMed

      Khaliullin, Rustam Z; Kühne, Thomas D

      2013-10-14

      The application of newly developed first-principle modeling techniques to liquid water deepens our understanding of the microscopic origins of its unusual macroscopic properties and behaviour. Here, we review two novel ab initio computational methods: second-generation Car-Parrinello molecular dynamics and decomposition analysis based on absolutely localized molecular orbitals. We show that these two methods in combination not only enable ab initio molecular dynamics simulations on previously inaccessible time and length scales, but also provide unprecedented insights into the nature of hydrogen bonding between water molecules. We discuss recent applications of these methods to water clusters and bulk water.

    8. Direct links between dynamical, thermodynamic, and structural properties of liquids: Modeling results

      NASA Astrophysics Data System (ADS)

      Wang, L.; Yang, C.; Dove, M. T.; Fomin, Yu. D.; Brazhkin, V. V.; Trachenko, K.

      2017-03-01

      We develop an approach to liquid thermodynamics based on collective modes. We perform extensive molecular-dynamics simulations of noble, molecular, and metallic liquids, and we provide direct evidence that liquid energy and specific heat are well-described by the temperature dependence of the Frenkel (hopping) frequency. The agreement between predicted and calculated thermodynamic properties is seen in the notably wide range of temperature spanning tens of thousands of Kelvin. The range includes both subcritical liquids and supercritical fluids. We discuss the structural crossover and interrelationships between the structure, dynamics, and thermodynamics of liquids and supercritical fluids.

    9. Static and dynamic elastic properties of rocks from the Canadian Shield

      SciTech Connect

      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.

    10. Test methods for the dynamic mechanical properties of polymeric materials. Final report

      SciTech Connect

      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.

    11. The Predictive Properties of Dynamic Sex Offender Risk Assessment Instruments: A Meta-Analysis.

      PubMed

      van den Berg, Jan Willem; Smid, Wineke; Schepers, Klaartje; Wever, Edwin; van Beek, Daan; Janssen, Erick; Gijs, Luk

      2017-04-03

      This meta-analysis is the first to our knowledge to evaluate the predictive properties of dynamic sex offender risk assessment instruments, which are designed to assess factors associated with recidivism that are amenable to change. Based on 52 studies (N = 13,446), we found that dynamic risk assessment instruments have small-to-moderate predictive properties, with Cohen's d ranging between 0.71 for sexual recidivism (41 studies, 22 unique samples, N = 5,699) and 0.43 for violent (including sexual) recidivism (27 studies, 14 unique samples, N = 10,368). Incremental predictive validity of dynamic over static risk assessment instruments was significant but modest; Cox hazard ratios varied between 1.08 for sexual recidivism (19 studies, 13 unique samples, N = 3,747) and 1.05 for any recidivism (11 studies, 8 unique samples, N = 2,511). Cox hazard ratios for the predictive validity of change scores on dynamic risk assessment instruments, controlling for static and initial dynamic scores, varied between 0.91 for sexual recidivism (6 studies, 6 unique samples, n = 1,980) and 0.95 for any recidivism (3 studies, 3 unique samples, n = 1,172). These findings indicate that dynamic risk assessment instruments can, in terms of Andrews and Bonta's (2010) risk and need principles, be a useful tool for improving sex offender treatment. They have the potential to contribute to the selection of appropriate, more individually tailored treatment approaches (focusing on individually relevant criminogenic need factors) and can assist in the evaluation of treatment effects. Considering this, further development of dynamic risk assessment instruments is warranted. (PsycINFO Database Record

    12. Controlling dynamic mechanical properties and degradation of composites for bone regeneration by means of filler content.

      PubMed

      Barbieri, Davide; de Bruijn, Joost D; Luo, Xiaoman; Farè, Silvia; Grijpma, Dirk W; Yuan, Huipin

      2013-04-01

      Bone tissue is a dynamic composite system that adapts itself, in response to the surrounding daily (cyclic) mechanical stimuli, through an equilibrium between growth and resorption processes. When there is need of synthetic bone grafts, the biggest issue is to support bone regeneration without causing mechanically-induced bone resorption. Apart from biological properties, such degradable materials should initially support and later leave room to bone formation. Further, dynamic mechanical properties comparable to those of bone are required. In this study we prepared composites comprising calcium phosphate and L-lactide/D-lactide copolymer in various content ratios using the extrusion method. We evaluated the effect of the inorganic filler amount on the polymer phase (i.e. on the post-extrusion intrinsic viscosity). We then studied their in vitro degradation and dynamic mechanical properties (in dry and humid conditions). By increasing the filler content, we observed significant decrease of the intrinsic viscosity of the polymer phase during the extrusion process. Composites containing higher amounts of apatite had faster degradation, and were also mechanically stiffer. But, due to the lower intrinsic viscosity of their polymer phase, they had larger damping properties. Besides this, higher amounts of apatite also rendered the composites more hydrophilic letting them absorb more water and causing them the largest decrease in stiffness. These results show the importance of filler content in controlling the properties of such composites. Further, in this study we observed that the viscoelastic properties of the composite containing 50wt% apatite were comparable to those of dry human cortical bone.

    13. 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

    14. Dynamic-mechanical properties of a novel composite intervertebral disc prosthesis.

      PubMed

      Gloria, Antonio; Causa, Filippo; De Santis, Roberto; Netti, Paolo Antonio; Ambrosio, Luigi

      2007-11-01

      Over the past years, a tremendous effort has been made to develop an intervertebral disc (IVD) prosthesis with suitable biological, mechanical and transport properties. However, it has been frequently reported that current prostheses undergo failure mainly due to the mismatch between the mechanical properties of the conventional device and the spine segment to be replaced. The aim of the present work was to develop a poly(2-hydroxyethyl methacrylate)/poly(methyl methacrylate) (PHEMA/PMMA) (80/20 w/w) semi-interpenetrating polymer network (s-IPN) composite hydrogel reinforced with poly(ethylene terephthalate) (PET) fibres, and to investigate the static and dynamic mechanical properties. Filament winding and moulding technologies were employed to obtain the composite IVD prostheses with the unique complex structure that is peculiar to the natural IVD. The compressive properties analysis showed the typical J-shaped stress-strain curve which is displayed by natural IVDs. Compressive modulus varied from 84 to 120 MPa, as a function of the strain rate, and stress was higher than 10 MPa. These values are in the range of those of the natural lumbar IVDs. No failure of the prostheses has occurred during fatigue test performed for ten million cycles in physiological solution. Dynamic mechanical tests have confirmed the composite IVD prostheses exhibited appropriate viscoelastic properties.

    15. Dynamic modeling, property investigation, and adaptive controller design of serial robotic manipulators modeled with structural compliance

      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.

    16. Unbiased simultaneous estimation of soil hydraulic properties and dynamic nonequilibrium parameters from transient outflow experiments

      NASA Astrophysics Data System (ADS)

      Iden, S. C.; Diamantopoulos, E.; Durner, W.

      2012-04-01

      Simulation of variably saturated water flow in soils requires accurate knowledge of soil hydraulic properties. Transient flow experiments like the multistep outflow and evaporation methods are now routinely applied to determine soil hydraulic parameters by inverse modelling. Recent experimental evidence suggests that the water content dynamics during such flow experiments is subject to dynamic non-equilibrium. The extent to which this affects the accuracy of determining the equilibrium soil hydraulic properties is still unknown. Conversely, any bias in the equilibrium soil hydraulic properties caused by an inappropriate parameterization must be expected to lead to biased estimates of the parameters describing the hydraulic non-equilibrium. We coupled a dual porosity non-equilibrium model which combines the Richards equation and the Ross and Smettem approach for non-equilibrium with a free-form inversion algorithm. The free-form method has been shown before to guarantee an unbiased estimation of soil hydraulic properties. The freeform non-equilibrium estimation method was applied to data from various multistep outflow experiments. The results confirm that errors in the parameterization of the soil hydraulic properties cause biased estimates of non-equilibrium parameters. Such bias can be minimized or even eliminated with the free-form approach.

    17. Dynamical properties of liquid water from ab initio molecular dynamics performed in the complete basis set limit

      NASA Astrophysics Data System (ADS)

      Lee, Hee-Seung; Tuckerman, Mark E.

      2007-04-01

      Dynamical properties of liquid water were studied using Car-Parrinello [Phys. Rev. Lett. 55, 2471 (1985)] ab initio molecular dynamics (AIMD) simulations within the Kohn-Sham (KS) density functional theory employing the Becke-Lee-Yang-Parr exchange-correlation functional for the electronic structure. The KS orbitals were expanded in a discrete variable representation basis set, wherein the complete basis set limit can be easily reached and which, therefore, provides complete convergence of ionic forces. In order to minimize possible nonergodic behavior of the simulated water system in a constant energy (NVE) ensemble, a long equilibration run (30ps) preceded a 60ps long production run. The temperature drift during the entire 60ps trajectory was found to be minimal. The diffusion coefficient [0.055Å2/ps] obtained from the present work for 32 D2O molecules is a factor of 4 smaller than the most up to date experimental value, but significantly larger than those of other recent AIMD studies. Adjusting the experimental result so as to match the finite-sized system used in the present study brings the comparison between theory and experiment to within a factor of 3. More importantly, the system is not observed to become "glassy" as has been reported in previous AIMD studies. The computed infrared spectrum is in good agreement with experimental data, especially in the low frequency regime where the translational and librational motions of water are manifested. The long simulation length also made it possible to perform detailed studies of hydrogen bond dynamics. The relaxation dynamics of hydrogen bonds observed in the present AIMD simulation is slower than those of popular force fields, such as the TIP4P potential, but comparable to that of the TIP5P potential.

    18. Thermophysical Properties of Energetic Ionic Liquids/Nitric Acid Mixtures: Insights from Molecular Dynamics Simulations

      DTIC Science & Technology

      2013-01-01

      W L. Physical properties of concentrated nitric acid . UNT Digital Library. http://digital.library.unt.edu/ark:/67531/metadc56640/.) 23 M. Engelmann... Nitric Acid Mixtures: Insights from Molecular Dynamics Simulations 5a. CONTRACT NUMBER FA9300-11-C-3012 5b. GRANT NUMBER 5c. PROGRAM ELEMENT NUMBER...Rev. 8-98) Prescribed by ANSI Std. 239.18 1     Thermophysical  Properties  of  Energetic  Ionic  Liquids/ Nitric   Acid

    19. The atmospheric structure and dynamical properties of Neptune derived from ground-based and IUE spectrophotometry

      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.

    20. The atmospheric structure and dynamical properties of Neptune derived from ground-based and IUE spectrophotometry

      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.

    1. Temperature-dependent mechanical properties of single-layer molybdenum disulphide: Molecular dynamics nanoindentation simulations

      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.

    2. The effect of vulcanization on dynamic properties of high damping rubber bearing

      SciTech Connect

      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.

    3. Non-Abelian quantum Hall states and their quasiparticles: From the pattern of zeros to vertex algebra

      SciTech Connect

      Lu Yuanming; Wang Ziqiang; Wen Xiaogang; Wang Zhenghan

      2010-03-15

      In the pattern-of-zeros approach to quantum Hall states, a set of data (n;m;S{sub a}|a=1,...,n;n,m,S{sub a} is n element of N) (called the pattern of zeros) is introduced to characterize a quantum Hall wave function. In this paper we find sufficient conditions on the pattern of zeros so that the data correspond to a valid wave function. Some times, a set of data (n;m;S{sub a}) corresponds to a unique quantum Hall state, while other times, a set of data corresponds to several different quantum Hall states. So in the latter cases, the pattern of zeros alone does not completely characterize the quantum Hall states. In this paper, we find that the following expanded set of data (n;m;S{sub a};c|a=1,...,n;n,m,S{sub a} is an element of N;c is an element of R) provides a more complete characterization of quantum Hall states. Each expanded set of data completely characterizes a unique quantum Hall state, at least for the examples discussed in this paper. The result is obtained by combining the pattern of zeros and Z{sub n} simple-current vertex algebra which describes a large class of Abelian and non-Abelian quantum Hall states PHI{sub Z{sub n}{sup sc}}. The more complete characterization in terms of (n;m;S{sub a};c) allows us to obtain more topological properties of those states, which include the central charge c of edge states, the scaling dimensions and the statistics of quasiparticle excitations.

    4. Theoretical investigation of the structural, electronic, dynamical and thermal properties of YSn3 and YPb3

      NASA Astrophysics Data System (ADS)

      Kılıçarslan, Aynur; Salmankurt, Bahadır; Duman, Sıtkı

      2017-02-01

      We have performed an ab initio study of the structural, electronic, dynamical and thermal properties of the cubic AuCu3-type YSn3 and YPb3 by using the density functional theory, plane-wave pseudopotential method and a linear response scheme, within the generalized gradient approximation. An analysis of the electronic density of states at the Fermi level is found to be governed by the p states of Sn and Pb atoms with some contributions from the d states of Y atoms. The obtained phonon figures indicate that these material are dynamically stable in the cubic structure. Due to the metallic behavior of the compounds, the calculated zone-center phonon modes are triply degenerate. Also the thermal properties have been examined.

    5. A neutral theory with environmental stochasticity explains static and dynamic properties of ecological communities.

      PubMed

      Kalyuzhny, Michael; Kadmon, Ronen; Shnerb, Nadav M

      2015-06-01

      Understanding the forces shaping ecological communities is crucial to basic science and conservation. Neutral theory has made considerable progress in explaining static properties of communities, like species abundance distributions (SADs), with a simple and generic model, but was criticised for making unrealistic predictions of fundamental dynamic patterns and for being sensitive to interspecific differences in fitness. Here, we show that a generalised neutral theory incorporating environmental stochasticity may resolve these limitations. We apply the theory to real data (the tropical forest of Barro Colorado Island) and demonstrate that it much better explains the properties of short-term population fluctuations and the decay of compositional similarity with time, while retaining the ability to explain SADs. Furthermore, the predictions are considerably more robust to interspecific fitness differences. Our results suggest that this integration of niches and stochasticity may serve as a minimalistic framework explaining fundamental static and dynamic characteristics of ecological communities.

    6. Lattice dynamics and thermoelectric properties of nanocrystalline silicon-germanium alloys

      DOE PAGES

      Claudio, Tania; Stein, Niklas; Peterman, Nils; ...

      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

    7. Static and dynamic property experiments of giant magnetostrictive material-fiber Bragg grating magnetic field sensors

      NASA Astrophysics Data System (ADS)

      Ding, Guoping; Liu, Jiayi; Gao, Bin; Zhang, Biyun

      2015-02-01

      Nowadays, there are many kinds of magnetic field sensors such as Hall sensor, Gauss meter and so on. But few of them can be used in the small air gaps which size is about millimeter. A thin-slice Giant Magnetostrictive Material-fiber Bragg grating (GMM-FBG) magnetic field sensor was proposed with the size of 14mm×7mm×1.5mm. The FBG was bonded along the GMM slice length orientation, perpendicular to the major magnetostriction orientation, to measure the GMM's strain caused by external magnetic field. Experiment systems were established to test the GMM-FBG sensor's static and dynamic properties. The results show that the sensor's static property is consistent with the theoretical prediction, and the dynamic response is feasible in low frequencies from 1Hz to 20Hz.

    8. Leveraging Ensemble Dynamical Properties to Prioritize Exoplanet Follow-Up Observations

      NASA Astrophysics Data System (ADS)

      Ballard, Sarah

      2017-01-01

      The number of transiting exoplanets now exceeds several thousand, enabling ensemble studies of the dynamical properties of exoplanetary systems. We require a mixture model of dynamical conditions (whether frozen in from formation or sculpted by planet-planet interactions) to recover Kepler's yield of transiting planets. Around M dwarfs, which will be predominate sites of exoplanet follow-up atmospheric study in the next decade, even a modest orbital eccentricity can sterilize a planet. I will describe efforts to link cheap observables, such as number of transiting planets and presence of transit timing variations, to eccentricity and mutual inclination in exoplanet systems. The addition of a second transiting planet, for example, halves the expected orbital eccentricity. For the vast majority of TESS targets, the light curve alone will furnish the sum total of data about the exoplanet. Extracting information about orbital properties from these light curves will help prioritize precious follow-up resources.

    9. Sensitivity of hydraulic properties to dynamic strain within a fault damage zone

      NASA Astrophysics Data System (ADS)

      Yan, Rui; Wang, Guangcai; Shi, Zheming

      2016-12-01

      Seismically induced water level changes were observed in seven wells in the south part of the Tanlu fault zone, eastern China. Three wells are located within damage zone of the Tanlu major fault zone, and four wells are relatively far from the fault. The three wells located within the fault damage zone showed strong sustained water level changes in response to the passage of seismic waves, while the four wells outside the fault zone showed oscillational behaviors during the passage of seismic waves. We utilized tidal factor and phase shift as a proxy for hydraulic property and found that, at the three wells within the fault damage zone, hydraulic properties (permeability and poroelastic properties) changed after multiple large earthquakes, in contrast, at the four wells outside the fault damage zone, hydraulic properties remained unchanged before and after each earthquake. Contrasting the hydraulic response behaviors and properties within and outside the fault damage zone, we suggest that hydraulic properties within a fault damage zone are more sensitive and vulnerable than that away from the fault damage zone. The sensitivity and vulnerability may be correlated to seismically induced dynamic strains loading on damaged rocks, which can effectively change permeability and poroelastic properties of a groundwater system.

    10. Topological Properties of Chemical Bonds from Static and Dynamic Electron Densities.

      PubMed

      Jagannatha Prathapa, Siriyara; Held, Jeanette; van Smaalen, Sander

      2013-09-01

      Dynamic and static electron densities (EDs) based on the independent spherical atom model (IAM) and multipole (MP) models of crambin were successfully computed, holding no series-termination effects. The densities are compared to EDs of small biological molecules at diverse temperatures. It is outlined that proteins exhibit an intrinsic flexibility, present as frozen disorder at 100 K, in contrast to small molecules. The flexibility of the proteins is reflected by atomic displacement parameters (B-factors), which are considerably larger than for small molecules at 298 K. Thus, an optimal deconvolution of deformation density and thermal motion is not guaranteed, which prevents a free refinement of MP parameters but allows an application of transferable, fixed MP parameters. The analysis of the topological properties, such as the density at bond critical points (BCPs) and the Laplacian, reveals systematic differences between static and dynamic EDs. Zero-point-vibrations, yet present in dynamic EDs at low temperature, affect but marginally the EDs of small molecules. The zero-point-vibrations cause a smearing of the ED, which becomes more pronounced with increasing temperature. Topological properties, primarily the Laplacian, of covalent bonds appear to be more sensitive to effects by temperature and the polarity of the bonds. However, dynamic EDs at ca. 20 K based on MP models provide a good characterization of chemical bonding. Both the density at BCPs and the Laplacian of hydrogen bonds constitute similar values from static and dynamic EDs for all studied temperatures. Deformation densities demonstrate the necessity of the employment of MP parameters in order to comprise the nature of covalent bonds. The character of hydrogen bonds can be roughly pictured by IAM, whereas MP parameters are recommended for a classification of hydrogen bonds beyond a solely interpretation of topological properties.

    11. Torsional Shear Device for Testing the Dynamic Properties of Recycled Material

      NASA Astrophysics Data System (ADS)

      Gabryś, Katarzyna; Sas, Wojciech; Soból, Emil; Głuchowski, Andrzej

      2016-12-01

      From the viewpoint of environmental preservation and effective utilization of resources, it is beneficial and necessary to reuse wastes, for example, concrete, as the recycled aggregates for new materials. In this work, the dynamic behavior of such aggregates under low frequency torsional loading is studied. Results show that the properties of such artificial soils match with those reported in the literature for specific natural soils.

    12. Investigation of nonlinear dynamic soil property at the Savannah River Site

      SciTech Connect

      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.

    13. Mass transport properties of Pu/DT mixtures from orbital free molecular dynamics simulations

      SciTech Connect

      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/cm3) 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.

    14. The effect of moisture on the dynamic thermomechanical properties of a graphite/epoxy composite

      NASA Technical Reports Server (NTRS)

      Sykes, G. F.; Burks, H. D.; Nelson, J. B.

      1977-01-01

      A study has been made of the effect of moisture absorption on the dynamic thermomechanical properties of a graphite/epoxy composite recently considered for building primary aircraft structures. Torsional braid analysis (TBA) and thermomechanical analysis (TMA) techniques were used to measure changes in the glass transition temperature (Tg) and the initial softening temperature (heat distortion temperature, HDT) of T-300/5209 graphite/epoxy composites exposed to room temperature water soak.

    15. Microscopic Study of Static and Dynamical Properties of Dilute One-Dimensional Soft Bosons

      NASA Astrophysics Data System (ADS)

      Teruzzi, M.; Galli, D. E.; Bertaina, G.

      2017-01-01

      We study static properties and the dynamical structure factor of zero-temperature dilute bosons interacting via a soft-shoulder potential in one dimension. Our approach is fully microscopic and employs state-of-the-art quantum Monte Carlo and analytic continuation techniques. By increasing the interaction strength, our model reproduces the Lieb-Liniger gas, the Tonks-Girardeau and the hard-rods models.

    16. Conformational properties of penicillins: quantum chemical calculations and molecular dynamics simulations of benzylpenicillin.

      PubMed

      Díaz, Natalia; Suárez, Dimas; Sordo, Tomás L

      2003-11-30

      Herein, we present theoretical results on the conformational properties of benzylpenicillin, which are characterized by means of quantum chemical calculations (MP2/6-31G* and B3LYP/6-31G*) and classical molecular dynamics simulations (5 ns) both in the gas phase and in aqueous solution. In the gas phase, the benzylpenicillin conformer in which the thiazolidine ring has the carboxylate group oriented axially is the most favored one. Both intramolecular CH. O and dispersion interactions contribute to stabilize the axial conformer with respect to the equatorial one. In aqueous solution, a molecular dynamics simulation predicts a relative population of the axial:equatorial conformers of 0.70:0.30 in consonance with NMR experimental data. Overall, the quantum chemical calculations as well as the simulations give insight into substituent effects, the conformational dynamics of benzylpenicillin, the frequency of ring-puckering motions, and the correlation of side chain and ring-puckering motions.

    17. Relationship between structure, dynamics, and mechanical properties in metallic glass-forming alloys

      NASA Astrophysics Data System (ADS)

      Cheng, Y. Q.; Sheng, H. W.; Ma, E.

      2008-07-01

      Using Cu-Zr models, we demonstrate icosahedral ordering as a microscopic origin of the non-Arrhenius dynamical slowing down in metallic supercooled liquids. This correlation between the structural and dynamical heterogeneities underlies the evolution of the energy barrier for relaxation upon undercooling, as well as the eventual glass transition that leads to the formation of bulk metallic glasses (MGs). Our analysis of the energy barrier to plastic relaxation in MGs relates their macroscopic strength and plasticity to the local structures developed in the MGs. The structure-dynamics perspective explains not only the composition-dependent mechanical properties but also the known correlation between the strength of MGs and the glass transition temperature.

    18. Reversible Control of Nanoparticle Functionalization and Physicochemical Properties by Dynamic Covalent Exchange.

      PubMed

      Della Sala, Flavio; Kay, Euan R

      2015-03-27

      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.

    19. 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.

    20. Properties of hot dense plasmas by Orbital-Free Molecular Dynamics

      NASA Astrophysics Data System (ADS)

      Clerouin, Jean

      2011-10-01

      During the last decade DFT calculations have been successfully applied to the WDM regime. To overcome the limitations of DFT in temperature and density we propose to return to the very basis of DFT by using an ``only on the density'' formulation of the electronic kinetic energy, essentially captured by the finite temperature formulation of the Thomas-Fermi theory. High temperatures (up to few KeV) and high densities (up to 10 ×ρ0) systems can be addressed by orbital free molecular dynamics simulations (OFMD) at the expense of a fine description of atomic properties such as binding properties. Thanks to an efficient numerical scheme, up to thousands of particles can be propagated giving accurate static and dynamical properties without any assumptions on the ionization state or on the screening of interactions. Simulations of hydrogen and iron up to 5 keV and boron up to 10 times the normal density were performed. Very dissymmetrical mixtures can be also treated without difficulties. More recently, this method has been applied to hydrogen at high density (up to 160 g/cc) and high temperature (up to 1 KeV) to generate long trajectories for a later computation of the thermal conductivity with classical DFT. This method bridges the gap between quantum and classical molecular dynamics in the field of hot-dense plasmas and could be also used as a platform to include more physics such as nuclear reactions or interaction with a radiative field.

    1. Periodic Breathing in Heart Failure Explained by Dynamic and Static Properties of Respiratory Control

      PubMed Central

      Miyamoto, Tadayoshi; Nakahara, Hidehiro; Ueda, Shinya; Manabe, Kou; Kawai, Eriko; Inagaki, Masashi; Kawada, Toru; Sugimachi, Masaru

      2015-01-01

      OBJECTIVE The respiratory operating point is determined by the interplay between the controller and plant subsystem elements within the respiratory chemoreflex feedback system. This study aimed to establish the methodological basis for quantitative analysis of the open-loop dynamic properties of the human respiratory control system and to apply the results to explore detailed mechanisms of the regulation of respiration and the possible mechanism of periodic breathing in chronic heart failure. METHODS AND RESULTS In healthy volunteers, we measured arterial CO2 partial pressure (PaCO2) and minute ventilation (V˙E) to estimate the dynamic properties of the controller ( PaCO2→V˙E relation) and plant ( V˙E→PaCO2 relation). The dynamic properties of the controller and plant approximated first- and second-order exponential models, respectively, and were described using parameters including gain, time constant, and lag time. We then used the open-loop transfer functions to simulate the closed-loop respiratory response to an exogenous disturbance, while manipulating the parameter values to deviate from normal values but within physiological ranges. By increasing both the product of gains of the two subsystem elements (total loop gain) and the lag time, the condition of system oscillation (onset of periodic breathing) was satisfied. CONCLUSION When abnormality occurs in a part of the respiratory chemoreflex system, instability of the control system is amplified and may result in the manifestation of respiratory abnormalities such as periodic breathing. PMID:26561001

    2. Particle dynamics and vibrational properties of disordered colloidal packings with varying interparticle attraction strength

      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.

    3. 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.

    4. Numerical Investigation of the Dynamic Properties of Intermittent Jointed Rock Models Subjected to Cyclic Uniaxial Compression

      NASA Astrophysics Data System (ADS)

      Liu, Yi; Dai, Feng; Zhao, Tao; Xu, Nu-wen

      2017-01-01

      Intermittent jointed rocks, which exist in a myriad of engineering projects, are extraordinarily susceptible to cyclic loadings. Understanding the dynamic fatigue properties of jointed rocks is necessary for evaluating the stability of rock engineering structures. This study numerically investigated the influences of cyclic loading conditions (i.e., frequency, maximum stress and amplitude) and joint geometric configurations (i.e., dip angle, persistency and interspace) on the dynamic fatigue mechanisms of jointed rock models. A reduction model of stiffness and strength was first proposed, and then, sixteen cyclic uniaxial loading tests with distinct loading parameters and joint geometries were simulated. Our results indicate that the reduction model can effectively reproduce the hysteresis loops and the accumulative plastic deformation of jointed rocks in the cyclic process. Both the loading parameters and the joint geometries significantly affect the dynamic properties, including the irreversible strain, damage evolution, dynamic residual strength and fatigue life. Three failure modes of jointed rocks, which are principally controlled by joint geometries, occur in the simulations: splitting failure through the entire rock sample, sliding failure along joint planes and mixed failure, which are principally controlled by joint geometries. Furthermore, the progressive failure processes of the jointed rock samples are numerically observed, and the different loading stages can be distinguished by the relationship between the number of broken bonds and the axial stress.

    5. Dynamic tensile properties of bovine periodontal ligament: A nonlinear viscoelastic model.

      PubMed

      Oskui, Iman Z; Hashemi, Ata

      2016-03-21

      As a support to the tooth, the mechanical response of the periodontal ligament (PDL) is complex. Like other connective tissues, the PDL exhibits non-linear and time-dependent behavior. The viscoelasticity of the PDL plays a significant role in low and high loading rates. Little information, however, is available on the short-term viscoelastic behavior of the PDL. Also, due to the highly non-linear stress-strain response, it was hypothesized that the dynamic viscoelastic properties of the PDL would be greatly dependent on the preload. Therefore, the present study was designed to explore the dynamic tensile properties of the bovine PDL as a function of loading frequency and preload. The in vitro dynamic tensile tests were performed over a wide range of frequencies (0.01-100Hz) with dynamic force amplitude of 1N and different preloads of 3, 5 and 10N. The generalized Maxwell model was utilized to describe the non-linear viscoelastic behavior of the PDL. The low loss factor of the bovine PDL, measured between 0.04 and 0.08, indicates low energy dissipation due to the high content of collagen fibers. Moreover, the influence of viscous components in the linear region of the stress-strain curve (10N preload) was lower than those of the toe region (3N preload). The data reported in this study could be used in developing accurate computational models of the PDL.

    6. Extracting low-velocity concentric and eccentric dynamic muscle properties from isometric contraction experiments.

      PubMed

      Rockenfeller, R; Günther, M

      2016-08-01

      Determining dynamic properties of mammalian muscles, such as activation characteristics or the force-velocity relation, challenges the experimentalist. Tracking system, apparatus stiffness, load oscillation, force transducer, other sensors, and additional measuring devices may be incorporated, integrated and evaluated in an experimental set-up. In contrast, isometric contraction experiments (ICEs) are less challenging, but are generally not considered to reveal dynamic muscle properties. Yet, a sensitivity analysis of our muscle model discloses the influence of concentric, eccentric and activation parameters on isometric force development. Accordingly, we used solely experimental ICE data to identify muscle model parameters that generally describe concentric as well as eccentric muscle performance. In addition, we compared two different activation dynamics in regards to their physiological relevance to improve model-fits to ICE data. To this end, we optimized different combinations of such dynamic parameter subsets with respect to their influence on contraction solutions. Depending on muscle length in our optimized model, the contractile element reached shortening peaks during activation in the range 9-39% of its maximum contraction velocity, and about 8-25% during lengthening when deactivated. As a first result, we suggest one formulation of activation dynamics to be superior. Second, the step in slope of the force-velocity relation at isometric force was found to be the least influential among all dynamic parameters. Third, we suggest a specially designed isometric experimental set-up to estimate this transition parameter. Fourth, because of an inconsistency in literature, we developed a simple method to determine switching times of the neural stimulation and thus electro-mechanical delay (EMD) values from measuring muscle force in ICEs only.

    7. Numerical predictions of viscoelastic properties and dynamic moduli of innovative pothole patching materials

      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.

    8. Atomistic Molecular Dynamics Simulation of the Surface Properties of P3HT Films

      NASA Astrophysics Data System (ADS)

      Yimer, Yeneneh; Mofakham, Sima; Dhinojwala, Ali; Tsige, Mesfin

      2011-03-01

      In recent years P3HT has attracted much interest mainly because of its potential applications in solar cells, light emitting diodes and field effect transistors. The performance of these devices is strongly dependent on the structural packing, morphology and interfacial properties of the P3HT. In order to improve the devices efficiency, understanding the structural and dynamical properties of P3HT at the atomic level is important. Most studies on P3HT have mainly focused on understanding its bulk properties. However, the orientation of P3HT chains at the polymer/air interface has not been well investigated. Using molecular dynamics simulations we have studied the interfacial properties of free-standing P3HT films. The simulation results show that at the air/polymer interface the alkane side groups of the P3HT chains orient mainly to the interface in qualitatively good agreement with SFG experimental results. The surface tension of P3HT in its melt state shows strong dependence on temperature and chain length and is directly related to the roughness of the P3HT surface. This work is supported by the NSF (DMR0847580).

    9. The dynamical response properties of neocortical neurons to temporally modulated noisy inputs in vitro.

      PubMed

      Köndgen, Harold; Geisler, Caroline; Fusi, Stefano; Wang, Xiao-Jing; Lüscher, Hans-Rudolf; Giugliano, Michele

      2008-09-01

      Cortical neurons are often classified by current-frequency relationship. Such a static description is inadequate to interpret neuronal responses to time-varying stimuli. Theoretical studies suggested that single-cell dynamical response properties are necessary to interpret ensemble responses to fast input transients. Further, it was shown that input-noise linearizes and boosts the response bandwidth, and that the interplay between the barrage of noisy synaptic currents and the spike-initiation mechanisms determine the dynamical properties of the firing rate. To test these model predictions, we estimated the linear response properties of layer 5 pyramidal cells by injecting a superposition of a small-amplitude sinusoidal wave and a background noise. We characterized the evoked firing probability across many stimulation trials and a range of oscillation frequencies (1-1000 Hz), quantifying response amplitude and phase-shift while changing noise statistics. We found that neurons track unexpectedly fast transients, as their response amplitude has no attenuation up to 200 Hz. This cut-off frequency is higher than the limits set by passive membrane properties (approximately 50 Hz) and average firing rate (approximately 20 Hz) and is not affected by the rate of change of the input. Finally, above 200 Hz, the response amplitude decays as a power-law with an exponent that is independent of voltage fluctuations induced by the background noise.

    10. Calibration of hyperelastic material properties of the human lumbar intervertebral disc under fast dynamic compressive loads.

      PubMed

      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

    11. Hydrogen exchange-mass spectrometry measures stapled peptide conformational dynamics and predicts pharmacokinetic properties.

      PubMed

      Shi, Xiangguo Eric; Wales, Thomas E; Elkin, Carl; Kawahata, Noriyuki; Engen, John R; Annis, D Allen

      2013-12-03

      Peptide drugs have traditionally suffered from poor pharmacokinetic properties due to their conformational flexibility and the interaction of proteases with backbone amide bonds. "Stapled Peptides" are cyclized using an all-hydrocarbon cross-linking strategy to reinforce their α-helical conformation, yielding improved protease resistance and drug-like properties. Here we demonstrate that hydrogen exchange-mass spectrometry (HX-MS) effectively probes the conformational dynamics of Stapled Peptides derived from the survivin-borealin protein-protein interface and predicts their susceptibility to proteolytic degradation. In Stapled Peptides, amide exchange was reduced by over five orders-of-magnitude versus the native peptide sequence depending on staple placement. Furthermore, deuteration kinetics correlated directly with rates of proteolysis to reveal the optimal staple placement for improved drug properties.

    12. Mechanical properties of stanene under uniaxial and biaxial loading: A molecular dynamics study

      SciTech Connect

      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.

    13. Biomechanical properties of in vivo human skin from dynamic optical coherence elastography.

      PubMed

      Liang, Xing; Boppart, Stephen A

      2010-04-01

      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.

    14. Study on mechanical properties of graphyne nanostructures by molecular dynamics simulation

      NASA Astrophysics Data System (ADS)

      Wu, Bozhao; Tang, Xianqiong; Yin, Jiuren; Zhang, Wei; Jiang, Yong; Zhang, Ping; Ding, Yanhuai

      2017-02-01

      The mechanical properties of graphyne nanostructures have been investigated by utilizing molecular dynamics simulation with AIREBO potential function. Results show that the numbers of acetylenic linkages between neighboring hexagonal rings have significant effects on the mechanical properties of graphyne and its derivatives. Anisotropic mechanical properties of these nanosheets and nanotubes are observed in uniaxial tensile tests. A mechanically strengthening-like behavior is presented in the stress–strain relationships of graph-n-yne (n  =  3, 4, 5) nanotubes. A softening is presented in the stiffness-strain evolutions of nanostructures (n  =  0, 1, 2) with a stiffening showing in nanostructures (n  =  3, 4, 5). Furthermore, the fracture mechanism of nanostructures has also been discussed.

    15. Mechanical properties of stanene under uniaxial and biaxial loading: A molecular dynamics study

      NASA Astrophysics Data System (ADS)

      Mojumder, Satyajit; Amin, Abdullah Al; Islam, Md Mahbubul

      2015-09-01

      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.

    16. Separability of dynamical and nonlocal correlations in three dimensions

      NASA Astrophysics Data System (ADS)

      Schäfer, T.; Toschi, A.; Tomczak, Jan M.

      2015-03-01

      While second-order phase transitions always cause strong nonlocal fluctuations, their effect on spectral properties crucially depends on the dimensionality. For the important case of three dimensions, we show that the electron self-energy is well separable into a local dynamical part and static nonlocal contributions. In particular, our nonperturbative many-body calculations for the three-dimensional Hubbard model at different fillings demonstrate that the quasiparticle weight remains essentially momentum independent, including in the presence of overall large nonlocal corrections to the self-energy. Relying on this insight, we propose a "space-time-separated" scheme for many-body perturbation theory that is up to ten times more efficient than current implementations. Besides these far-reaching implications for state-of-the-art electronic structure schemes, our analysis will also provide guidance to the quest of going beyond them.

    17. Ab initio study of several static and dynamic properties of bulk liquid Ni near melting

      NASA Astrophysics Data System (ADS)

      del Rio, B. G.; González, L. E.; González, D. J.

      2017-01-01

      Several static and dynamic properties of bulk liquid Ni at a thermodynamic state near its triple point have been evaluated by ab initio molecular dynamics simulations. The calculated static structure shows very good agreement with the available experimental data, including an asymmetric second peak in the static structure factor, which underlines a marked local icosahedral short-range order in the liquid. The dynamical structure reveals propagating density fluctuations, and the calculated dynamic structure factors, S (q ,ω ) , show a good agreement with the inelastic x-ray scattering measurements. The obtained dispersion relation closely follows that obtained from the inelastic x-ray scattering measurements; moreover we analyze the possible reasons behind its discrepancy with respect to the dispersion relation derived from the inelastic neutron scattering data. The dynamical processes behind the S (q ,ω ) have been analyzed by using a model with two decay channels (a fast and a slow) associated with the relaxations of the collective excitations. We have found that the transverse current spectral functions exhibit some features which, so far, had previously been shown by high pressure liquid metals only. Furthermore, the calculated S (q ,ω ) show, within some q-range, the appearance of transverse-like excitation modes, similar to those recently found in other liquid metals. Finally, results are also reported for several transport coefficients.

    18. Dynamic compressive properties obtained from a split Hopkinson pressure bar test of Boryeong shale

      NASA Astrophysics Data System (ADS)

      Kang, Minju; Cho, Jung-Woo; Kim, Yang Gon; Park, Jaeyeong; Jeong, Myeong-Sik; Lee, Sunghak

      2016-09-01

      Dynamic compressive properties of a Boryeong shale were evaluated by using a split Hopkinson pressure bar, and were compared with those of a Hwangdeung granite which is a typical hard rock. The results indicated that the dynamic compressive loading reduced the resistance to fracture. The dynamic compressive strength was lower in the shale than in the granite, and was raised with increasing strain rate by microcracking effect as well as strain rate strengthening effect. Since the number of microcracked fragments increased with increasing strain rate in the shale having laminated weakness planes, the shale showed the better fragmentation performance than the granite at high strain rates. The effect of transversely isotropic plane on compressive strength decreased with increasing strain rate, which was desirable for increasing the fragmentation performance. Thus, the shale can be more reliably applied to industrial areas requiring good fragmentation performance as the striking speed of drilling or hydraulic fracturing machines increased. The present dynamic compressive test effectively evaluated the fragmentation performance as well as compressive strength and strain energy density by controlling the air pressure, and provided an important idea on which rock was more readily fragmented under dynamically processing conditions such as high-speed drilling and blasting.

    19. Assessment of structural, thermal, and mechanical properties of portlandite through molecular dynamics simulations

      NASA Astrophysics Data System (ADS)

      Hajilar, Shahin; Shafei, Behrouz

      2016-12-01

      The structural, thermal, and mechanical properties of portlandite, the primary solid phase of ordinary hydrated cement paste, are investigated using the molecular dynamics method. To understand the effects of temperature on the structural properties of portlandite, the coefficients of thermal expansion of portlandite are determined in the current study and validated with what reported from the experimental tests. The atomic structure of portlandite equilibrated at various temperatures is then subjected to uniaxial tensile strains in the three orthogonal directions and the stress-strain curves are developed. Based on the obtained results, the effect of the direction of straining on the mechanical properties of portlandite is investigated in detail. Structural damage analysis is performed to reveal the failure mechanisms in different directions. The energies of the fractured surfaces are calculated in different directions and compared to those of the ideal surfaces available in the literature. The key mechanical properties, including tensile strength, Young's modulus, and fracture strain, are extracted from the stress-strain curves. The sensitivity of the obtained mechanical properties to temperature and strain rate is then explored in a systematic way. This leads to valuable information on how the structural and mechanical properties of portlandite are affected under various exposure conditions and loading rates.

    20. First-principles study of the electronic, optical properties and lattice dynamics of tantalum oxynitride.

      PubMed

      Li, Pan; Fan, Weiliu; Li, Yanlu; Sun, Honggang; Cheng, Xiufeng; Zhao, Xian; Jiang, Minhua

      2010-08-02

      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.