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Sample records for core-crust transition density

  1. Transition density of one-dimensional diffusion with discontinuous drift

    NASA Technical Reports Server (NTRS)

    Zhang, Weijian

    1990-01-01

    The transition density of a one-dimensional diffusion process with a discontinuous drift coefficient is studied. A probabilistic representation of the transition density is given, illustrating the close connections between discontinuities of the drift and Brownian local times. In addition, some explicit results are obtained based on the trivariate density of Brownian motion, its occupation, and local times.

  2. The transition to the metallic state in low density hydrogen.

    PubMed

    McMinis, Jeremy; Morales, Miguel A; Ceperley, David M; Kim, Jeongnim

    2015-11-21

    Solid atomic hydrogen is one of the simplest systems to undergo a metal-insulator transition. Near the transition, the electronic degrees of freedom become strongly correlated and their description provides a difficult challenge for theoretical methods. As a result, the order and density of the phase transition are still subject to debate. In this work, we use diffusion quantum Monte Carlo to benchmark the transition between paramagnetic and anti-ferromagnetic body centered cubic atomic hydrogen in its ground state. We locate the density of the transition by computing the equation of state for these two phases and identify the phase transition order by computing the band gap near the phase transition. These benchmark results show that the phase transition is continuous and occurs at a Wigner-Seitz radius of rs = 2.27(3) a0. We compare our results to previously reported density functional theory, Hedin's GW approximation, and dynamical mean field theory results. PMID:26590549

  3. A density-independent rigidity transition in biological tissues

    NASA Astrophysics Data System (ADS)

    Bi, Dapeng; Lopez, J. H.; Schwarz, J. M.; Manning, M. Lisa

    2015-12-01

    Cell migration is important in many biological processes, including embryonic development, cancer metastasis and wound healing. In these tissues, a cell’s motion is often strongly constrained by its neighbours, leading to glassy dynamics. Although self-propelled particle models exhibit a density-driven glass transition, this does not explain liquid-to-solid transitions in confluent tissues, where there are no gaps between cells and therefore the density is constant. Here we demonstrate the existence of a new type of rigidity transition that occurs in the well-studied vertex model for confluent tissue monolayers at constant density. We find that the onset of rigidity is governed by a model parameter that encodes single-cell properties such as cell-cell adhesion and cortical tension, providing an explanation for liquid-to-solid transitions in confluent tissues and making testable predictions about how these transitions differ from those in particulate matter.

  4. Transition matrices and orbitals from reduced density matrix theory

    NASA Astrophysics Data System (ADS)

    Etienne, Thibaud

    2015-06-01

    In this contribution, we report two different methodologies for characterizing the electronic structure reorganization occurring when a chromophore undergoes an electronic transition. For the first method, we start by setting the theoretical background necessary to the reinterpretation through simple tensor analysis of (i) the transition density matrix and (ii) the natural transition orbitals in the scope of reduced density matrix theory. This novel interpretation is made more clear thanks to a short compendium of the one-particle reduced density matrix theory in a Fock space. The formalism is further applied to two different classes of excited states calculation methods, both requiring a single-determinant reference, that express an excited state as a hole-particle mono-excited configurations expansion, to which particle-hole correlation is coupled (time-dependent Hartree-Fock/time-dependent density functional theory) or not (configuration interaction single/Tamm-Dancoff approximation). For the second methodology presented in this paper, we introduce a novel and complementary concept related to electronic transitions with the canonical transition density matrix and the canonical transition orbitals. Their expression actually reflects the electronic cloud polarisation in the orbital space with a decomposition based on the actual contribution of one-particle excitations from occupied canonical orbitals to virtual ones. This approach validates our novel interpretation of the transition density matrix elements in terms of the Euclidean norm of elementary transition vectors in a linear tensor space. A proper use of these new concepts leads to the conclusion that despite the different principles underlying their construction, they provide two equivalent excited states topological analyses. This connexion is evidenced through simple illustrations of (in)organic dyes electronic transitions analysis.

  5. Transition matrices and orbitals from reduced density matrix theory

    SciTech Connect

    Etienne, Thibaud

    2015-06-28

    In this contribution, we report two different methodologies for characterizing the electronic structure reorganization occurring when a chromophore undergoes an electronic transition. For the first method, we start by setting the theoretical background necessary to the reinterpretation through simple tensor analysis of (i) the transition density matrix and (ii) the natural transition orbitals in the scope of reduced density matrix theory. This novel interpretation is made more clear thanks to a short compendium of the one-particle reduced density matrix theory in a Fock space. The formalism is further applied to two different classes of excited states calculation methods, both requiring a single-determinant reference, that express an excited state as a hole-particle mono-excited configurations expansion, to which particle-hole correlation is coupled (time-dependent Hartree-Fock/time-dependent density functional theory) or not (configuration interaction single/Tamm-Dancoff approximation). For the second methodology presented in this paper, we introduce a novel and complementary concept related to electronic transitions with the canonical transition density matrix and the canonical transition orbitals. Their expression actually reflects the electronic cloud polarisation in the orbital space with a decomposition based on the actual contribution of one-particle excitations from occupied canonical orbitals to virtual ones. This approach validates our novel interpretation of the transition density matrix elements in terms of the Euclidean norm of elementary transition vectors in a linear tensor space. A proper use of these new concepts leads to the conclusion that despite the different principles underlying their construction, they provide two equivalent excited states topological analyses. This connexion is evidenced through simple illustrations of (in)organic dyes electronic transitions analysis.

  6. A Density-Independent Flocking Transition in Confluent Tissues

    NASA Astrophysics Data System (ADS)

    Czajkowski, Michael; Bi, Dapeng; Manning, M. Lisa; Marchetti, M. Cristina

    Some of us recently demonstrated a density-independent solid-liquid transition in confluent tissues controlled by cell motility and a cell shape parameter measuring the interplay of cortical tension and cell-cell adhesion. An important insight of this work is that the rigidity and dynamics of cell layers depends sensitively on cell shape. To explore the influence of cell shape on collective states, we have constructed continuum equations that couple a scalar field describing cell-shape anisotropy to cell polarization. The model displays a density independent transition to a polarized state of elongated cells driven by a cellular ``shape-index'' parameter. We map out the phase diagram using linear stability analysis and numerical solution of the nonlinear hydrodynamic equations. The proposed transition constitutes a density-independent flocking transition. We acknowledge support from The Simons Foundation and NSF-DGE-1068780.

  7. The transition to the metallic state in low density hydrogen

    SciTech Connect

    McMinis, Jeremy; Morales, Miguel A.; Ceperley, David M.; Kim, Jeongnim

    2015-11-21

    Solid atomic hydrogen is one of the simplest systems to undergo a metal-insulator transition. Near the transition, the electronic degrees of freedom become strongly correlated and their description provides a difficult challenge for theoretical methods. As a result, the order and density of the phase transition are still subject to debate. In this work, we use diffusion quantum Monte Carlo to benchmark the transition between paramagnetic and anti-ferromagnetic body centered cubic atomic hydrogen in its ground state. We locate the density of the transition by computing the equation of state for these two phases and identify the phase transition order by computing the band gap near the phase transition. These benchmark results show that the phase transition is continuous and occurs at a Wigner-Seitz radius of r{sub s} = 2.27(3) a{sub 0}. We compare our results to previously reported density functional theory, Hedin’s GW approximation, and dynamical mean field theory results.

  8. The transition to the metallic state in low density hydrogen

    SciTech Connect

    McMinis, Jeremy; Morales, Miguel A.; Ceperley, David M.; Kim, Jeongnim

    2015-11-18

    Solid atomic hydrogen is one of the simplest systems to undergo a metal-insulator transition. Near the transition, the electronic degrees of freedom become strongly correlated and their description provides a difficult challenge for theoretical methods. As a result, the order and density of the phase transition are still subject to debate. In this work we use diffusion quantum Monte Carlo to benchmark the transition between the paramagnetic and anti-ferromagnetic phases of ground state body centered cubic atomic hydrogen. We locate the density of the transition by computing the equation of state for these two phases and identify the phase transition order by computing the band gap near the phase transition. These benchmark results show that the phase transition is continuous and occurs at a Wigner-Seitz radius of rs = 2.27(3)a0. As a result, we compare our results to previously reported density functional theory, Hedin s GW approximation, and dynamical mean field theory results.

  9. Influence of cosmological transitions on the evolution of density perturbations

    NASA Astrophysics Data System (ADS)

    Martin, Jérôme; Schwarz, Dominik J.

    1998-03-01

    We study the influence of the reheating and equality transitions on superhorizon density perturbations and gravitational waves. Recent criticisms of the ``standard result'' for large-scale perturbations in inflationary cosmology are rectified. The claim that the ``conservation law'' for the amplitude of superhorizon modes was empty is shown to be wrong. For sharp transitions, i.e. the pressure jumps, we rederive the Deruelle-Mukhanov junction conditions. For a smooth transition we correct a result obtained by Grishchuk recently. We show that the junction conditions are not crucial, because the pressure is continuous during the reheating transition. The problem occurred because the perturbed metric was not evolved correctly through the smooth reheating transition. Finally, we derive the ``standard result'' within Grishchuk's smooth (reheating) transition.

  10. The transition to the metallic state in low density hydrogen

    DOE PAGES

    McMinis, Jeremy; Morales, Miguel A.; Ceperley, David M.; Kim, Jeongnim

    2015-11-18

    Solid atomic hydrogen is one of the simplest systems to undergo a metal-insulator transition. Near the transition, the electronic degrees of freedom become strongly correlated and their description provides a difficult challenge for theoretical methods. As a result, the order and density of the phase transition are still subject to debate. In this work we use diffusion quantum Monte Carlo to benchmark the transition between the paramagnetic and anti-ferromagnetic phases of ground state body centered cubic atomic hydrogen. We locate the density of the transition by computing the equation of state for these two phases and identify the phase transitionmore » order by computing the band gap near the phase transition. These benchmark results show that the phase transition is continuous and occurs at a Wigner-Seitz radius of rs = 2.27(3)a0. As a result, we compare our results to previously reported density functional theory, Hedin s GW approximation, and dynamical mean field theory results.« less

  11. The glass transition in high-density amorphous ice

    PubMed Central

    Loerting, Thomas; Fuentes-Landete, Violeta; Handle, Philip H.; Seidl, Markus; Amann-Winkel, Katrin; Gainaru, Catalin; Böhmer, Roland

    2015-01-01

    There has been a long controversy regarding the glass transition in low-density amorphous ice (LDA). The central question is whether or not it transforms to an ultraviscous liquid state above 136 K at ambient pressure prior to crystallization. Currently, the most widespread interpretation of the experimental findings is in terms of a transformation to a superstrong liquid above 136 K. In the last decade some work has also been devoted to the study of the glass transition in high-density amorphous ice (HDA) which is in the focus of the present review. At ambient pressure HDA is metastable against both ice I and LDA, whereas at > 0.2 GPa HDA is no longer metastable against LDA, but merely against high-pressure forms of crystalline ice. The first experimental observation interpreted as the glass transition of HDA was made using in situ methods by Mishima, who reported a glass transition temperature Tg of 160 K at 0.40 GPa. Soon thereafter Andersson and Inaba reported a much lower glass transition temperature of 122 K at 1.0 GPa. Based on the pressure dependence of HDA's Tg measured in Innsbruck, we suggest that they were in fact probing the distinct glass transition of very high-density amorphous ice (VHDA). Very recently the glass transition in HDA was also observed at ambient pressure at 116 K. That is, LDA and HDA show two distinct glass transitions, clearly separated by about 20 K at ambient pressure. In summary, this suggests that three glass transition lines can be defined in the p–T plane for LDA, HDA, and VHDA. PMID:25641986

  12. Phase-Transition Mastering of High-Density Optical Media

    NASA Astrophysics Data System (ADS)

    Meinders, Erwin R.; Rastogi, Ruchi; van der Veer, Mark; Peeters, Patrick; El Majdoubi, Hamid; Bulle, Herman; Millet, Antoine; Bruls, Dominique

    2007-06-01

    A new phase-transition mastering (PTM) process was developed for Blu-ray Disc read-only memory (BD-ROM) mastering. Results obtained with both a 266 and 405 nm laser beam recorder (LBR) are discussed in this paper. The feasibility of BD-ROM mastering was successfully demonstrated on both LBRs. With the insight that 25 Gbytes BD-ROM can be mastered with a 405 nm wavelength LBR, the availability of the 266 nm wavelength LBR opened the route to explore PTM of near-field data densities. First experiments indicate that the PTM process is also suitable for mastering data densities beyond 25 Gbytes data density.

  13. Evidence for liquid water during the high-density to low-density amorphous ice transition

    PubMed Central

    Kim, Chae Un; Barstow, Buz; Tate, Mark W.; Gruner, Sol M.

    2009-01-01

    Polymorphism of water has been extensively studied, but controversy still exists over the phase transition between high-density amorphous (HDA) and low-density amorphous (LDA) ice. We report the phase behavior of HDA ice inside high-pressure cryocooled protein crystals. Using X-ray diffraction, we demonstrate that the intermediate states in the temperature range from 80 to 170 K can be reconstructed as a linear combination of HDA and LDA ice, suggesting a first-order transition. We found evidence for a liquid state of water during the ice transition based on the protein crystallographic data. These observations open the possibility that the HDA ice induced by high-pressure cryocooling is a genuine glassy form of high-density liquid. PMID:19258453

  14. Fluid hydrogen at high density - The plasma phase transition

    NASA Technical Reports Server (NTRS)

    Saumon, D.; Chabrier, G.

    1989-01-01

    A new model equation of state is applied, based on realistic interparticle potentials and a self-consistent treatment of the internal levels, to fluid hydrogen at high density. This model shows a strong connection between molecular dissociation and pressure ionization. The possibility of a first-order plasma phase transition is considered, and for which both the evolution in temperature and the critical point is given.

  15. Watching excitons move: the time-dependent transition density matrix

    NASA Astrophysics Data System (ADS)

    Ullrich, Carsten

    2012-02-01

    Time-dependent density-functional theory allows one to calculate excitation energies and the associated transition densities in principle exactly. The transition density matrix (TDM) provides additional information on electron-hole localization and coherence of specific excitations of the many-body system. We have extended the TDM concept into the real-time domain in order to visualize the excited-state dynamics in conjugated molecules. The time-dependent TDM is defined as an implicit density functional, and can be approximately obtained from the time-dependent Kohn-Sham orbitals. The quality of this approximation is assessed in simple model systems. A computational scheme for real molecular systems is presented: the time-dependent Kohn-Sham equations are solved with the OCTOPUS code and the time-dependent Kohn-Sham TDM is calculated using a spatial partitioning scheme. The method is applied to show in real time how locally created electron-hole pairs spread out over neighboring conjugated molecular chains. The coupling mechanism, electron-hole coherence, and the possibility of charge separation are discussed.

  16. Constraints on the inner edge of neutron star crusts from relativistic nuclear energy density functionals

    SciTech Connect

    Moustakidis, Ch. C.; Lalazissis, G. A.; Niksic, T.; Vretenar, D.; Ring, P.

    2010-06-15

    The transition density n{sub t} and pressure P{sub t} at the inner edge between the liquid core and the solid crust of a neutron star are analyzed using the thermodynamical method and the framework of relativistic nuclear energy density functionals. Starting from a functional that has been carefully adjusted to experimental binding energies of finite nuclei, and varying the density dependence of the corresponding symmetry energy within the limits determined by isovector properties of finite nuclei, we estimate the constraints on the core-crust transition density and pressure of neutron stars: 0.086 fm{sup -3}<=n{sub t}<0.090 fm{sup -3} and 0.3 MeV fm{sup -3}

  17. Metal-insulator transition by holographic charge density waves.

    PubMed

    Ling, Yi; Niu, Chao; Wu, Jian-Pin; Xian, Zhuo-Yu; Zhang, Hongbao

    2014-08-29

    We construct a gravity dual for charge density waves (CDWs) in which the translational symmetry along one spatial direction is spontaneously broken. Our linear perturbation calculation on the gravity side produces the frequency dependence of the optical conductivity, which exhibits the two familiar features of CDWs, namely, the pinned collective mode and gapped single-particle excitation. These two features indicate that our gravity dual also provides a new mechanism to implement the metal to insulator phase transition by CDWs, which is further confirmed by the fact that dc conductivity decreases with the decreased temperature below the critical temperature. PMID:25215974

  18. Metal-insulator transition by holographic charge density waves.

    PubMed

    Ling, Yi; Niu, Chao; Wu, Jian-Pin; Xian, Zhuo-Yu; Zhang, Hongbao

    2014-08-29

    We construct a gravity dual for charge density waves (CDWs) in which the translational symmetry along one spatial direction is spontaneously broken. Our linear perturbation calculation on the gravity side produces the frequency dependence of the optical conductivity, which exhibits the two familiar features of CDWs, namely, the pinned collective mode and gapped single-particle excitation. These two features indicate that our gravity dual also provides a new mechanism to implement the metal to insulator phase transition by CDWs, which is further confirmed by the fact that dc conductivity decreases with the decreased temperature below the critical temperature.

  19. KEPLER-7b: A TRANSITING PLANET WITH UNUSUALLY LOW DENSITY

    SciTech Connect

    Latham, David W.; Buchhave, Lars A.; Furesz, Gabor; Geary, John C.; Borucki, William J.; Koch, David G.; Lissauer, Jack J.; Rowe, Jason F.; Brown, Timothy M.; Basri, Gibor; Batalha, Natalie M.; Caldwell, Douglas A.; Jenkins, Jon M.; Cochran, William D.; Dunham, Edward W.; Gautier, Thomas N.; Howell, Steve B.; Marcy, Geoffrey W.; Monet, David G.

    2010-04-20

    We report on the discovery and confirmation of Kepler-7b, a transiting planet with unusually low density. The mass is less than half that of Jupiter, M {sub P} = 0.43 M {sub J}, but the radius is 50% larger, R {sub P} = 1.48 R {sub J}. The resulting density, {rho}{sub P} = 0.17 g cm{sup -3}, is the second lowest reported so far for an extrasolar planet. The orbital period is fairly long, P = 4.886 days, and the host star is not much hotter than the Sun, T {sub eff} = 6000 K. However, it is more massive and considerably larger than the Sun, M {sub *} = 1.35 M {sub sun} and R {sub *} = 1.84 R {sub sun}, and must be near the end of its life on the main sequence.

  20. Energy boost in laser wakefield accelerators using sharp density transitions

    NASA Astrophysics Data System (ADS)

    Döpp, A.; Guillaume, E.; Thaury, C.; Lifschitz, A.; Ta Phuoc, K.; Malka, V.

    2016-05-01

    The energy gain in laser wakefield accelerators is limited by dephasing between the driving laser pulse and the highly relativistic electrons in its wake. Since this phase depends on both the driver and the cavity length, the effects of dephasing can be mitigated with appropriate tailoring of the plasma density along propagation. Preceding studies have discussed the prospects of continuous phase-locking in the linear wakefield regime. However, most experiments are performed in the highly non-linear regime and rely on self-guiding of the laser pulse. Due to the complexity of the driver evolution in this regime, it is much more difficult to achieve phase locking. As an alternative, we study the scenario of rapid rephasing in sharp density transitions, as was recently demonstrated experimentally. Starting from a phenomenological model, we deduce expressions for the electron energy gain in such density profiles. The results are in accordance with particle-in-cell simulations, and we present gain estimations for single and multiple stages of rephasing.

  1. The photochemistry of transition metal complexes using density functional theory.

    PubMed

    Garino, Claudio; Salassa, Luca

    2013-07-28

    The use of density functional theory (DFT) and time-dependent DFT (TD-DFT) to study the photochemistry of metal complexes is becoming increasingly important among chemists. Computational methods provide unique information on the electronic nature of excited states and their atomic structure, integrating spectroscopy observations on transient species and excited-state dynamics. In this contribution, we present an overview on photochemically active transition metal complexes investigated by DFT. In particular, we discuss a representative range of systems studied up to now, which include CO- and NO-releasing inorganic and organometallic complexes, haem and haem-like complexes dissociating small diatomic molecules, photoactive anti-cancer Pt and Ru complexes, Ru polypyridyls and diphosphino Pt derivatives.

  2. Charge density wave transition in single-layer titanium diselenide

    DOE PAGES

    Chen, P.; Chan, Y. -H.; Fang, X. -Y.; Zhang, Y.; Chou, M. Y.; Mo, S. -K.; Hussain, Z.; Fedorov, A. -V.; Chiang, T. -C.

    2015-11-16

    A single molecular layer of titanium diselenide (TiSe2) is a promising material for advanced electronics beyond graphene--a strong focus of current research. Such molecular layers are at the quantum limit of device miniaturization and can show enhanced electronic effects not realizable in thick films. We show that single-layer TiSe2 exhibits a charge density wave (CDW) transition at critical temperature TC=232±5 K, which is higher than the bulk TC=200±5 K. Angle-resolved photoemission spectroscopy measurements reveal a small absolute bandgap at room temperature, which grows wider with decreasing temperature T below TC in conjunction with the emergence of (2 × 2) ordering.more » The results are rationalized in terms of first-principles calculations, symmetry breaking and phonon entropy effects. The behavior of the Bardeen-Cooper-Schrieffer (BCS) gap implies a mean-field CDW order in the single layer and an anisotropic CDW order in the bulk.« less

  3. Charge density wave transition in single-layer titanium diselenide

    SciTech Connect

    Chen, P.; Chan, Y. -H.; Fang, X. -Y.; Zhang, Y.; Chou, M. Y.; Mo, S. -K.; Hussain, Z.; Fedorov, A. -V.; Chiang, T. -C.

    2015-11-16

    A single molecular layer of titanium diselenide (TiSe2) is a promising material for advanced electronics beyond graphene--a strong focus of current research. Such molecular layers are at the quantum limit of device miniaturization and can show enhanced electronic effects not realizable in thick films. We show that single-layer TiSe2 exhibits a charge density wave (CDW) transition at critical temperature TC=232±5 K, which is higher than the bulk TC=200±5 K. Angle-resolved photoemission spectroscopy measurements reveal a small absolute bandgap at room temperature, which grows wider with decreasing temperature T below TC in conjunction with the emergence of (2 × 2) ordering. The results are rationalized in terms of first-principles calculations, symmetry breaking and phonon entropy effects. The behavior of the Bardeen-Cooper-Schrieffer (BCS) gap implies a mean-field CDW order in the single layer and an anisotropic CDW order in the bulk.

  4. Charge density wave transition in single-layer titanium diselenide.

    PubMed

    Chen, P; Chan, Y-H; Fang, X-Y; Zhang, Y; Chou, M Y; Mo, S-K; Hussain, Z; Fedorov, A-V; Chiang, T-C

    2015-01-01

    A single molecular layer of titanium diselenide (TiSe2) is a promising material for advanced electronics beyond graphene-a strong focus of current research. Such molecular layers are at the quantum limit of device miniaturization and can show enhanced electronic effects not realizable in thick films. We show that single-layer TiSe2 exhibits a charge density wave (CDW) transition at critical temperature TC=232±5 K, which is higher than the bulk TC=200±5 K. Angle-resolved photoemission spectroscopy measurements reveal a small absolute bandgap at room temperature, which grows wider with decreasing temperature T below TC in conjunction with the emergence of (2 × 2) ordering. The results are rationalized in terms of first-principles calculations, symmetry breaking and phonon entropy effects. The observed Bardeen-Cooper-Schrieffer (BCS) behaviour of the gap implies a mean-field CDW order in the single layer and an anisotropic CDW order in the bulk. PMID:26568512

  5. Two Transiting Low Density Sub-Saturns from K2

    NASA Astrophysics Data System (ADS)

    Petigura, Erik A.; Howard, Andrew W.; Lopez, Eric D.; Deck, Katherine M.; Fulton, Benjamin J.; Crossfield, Ian J. M.; Ciardi, David R.; Chiang, Eugene; Lee, Eve J.; Isaacson, Howard; Beichman, Charles A.; Hansen, Brad M. S.; Schlieder, Joshua E.; Sinukoff, Evan

    2016-02-01

    We report the discovery and confirmation of K2-24 b and c, two sub-Saturn planets orbiting a bright (V = 11.3), metal-rich ([Fe/H] = 0.42 ± 0.04 dex) G3 dwarf in the K2 Campaign 2 field. The planets are 5.68 ± 0.56 {R}\\oplus and 7.82 ± 0.72 {R}\\oplus and have orbital periods of 20.8851 ± 0.0003 days and 42.3633 ± 0.0006 days, near the 2:1 mean-motion resonance. We obtained 32 radial velocities with Keck/HIRES and detected the reflex motion due to K2-24 b and c. These planets have masses of 21.0 ± 5.4 {M}\\oplus and 27.0 ± 6.9 {M}\\oplus , respectively. With low densities of 0.63 ± 0.25 g cm-3 and 0.31 ± 0.12 g cm-3, respectively, the planets require thick envelopes of H/He to explain their large sizes and low masses. Interior structure models predict that the planets have fairly massive cores of 17.6+/- 4.3 {M}\\oplus and 16.1+/- 4.2 {M}\\oplus , respectively. They may have formed exterior to their present locations, accreted their H/He envelopes at large orbital distances, and migrated in as a resonant pair. The proximity to resonance, large transit depths, and host star brightness offers rich opportunities for TTV follow-up. Finally, the low surface gravities of the K2-24 planets make them favorable targets for transmission spectroscopy by Hubble Space Telescope, Spitzer, and James Webb Space Telescope.

  6. E→H mode transition density and power in two types of inductively coupled plasma configuration

    SciTech Connect

    Wang, Jian; Du, Yin-chang; Zhang, Xiao; Zheng, Zhe; Liu, Yu; Xu, Liang; Wang, Pi; Cao, Jin-xiang

    2014-07-15

    E → H transition power and density were investigated at various argon pressures in inductively coupled plasma (ICP) in a cylindrical interlaid chamber. The transition power versus the pressure shows a minimum transition power at 4 Pa (ν/ω=1) for argon. Then the transition density hardly changes at low pressures (ν/ω≪1), but it increases clearly when argon pressure exceeds an appropriate value. In addition, both the transition power and transition density are lower in the re-entrant configuration of ICP compared with that in the cylindrical configuration of ICP. The result may be caused from the decrease of stochastic heating in the re-entrant configuration of ICP. This work is useful to understand E → H mode transition and control the transition points in real plasma processes.

  7. Reentrant Solid-Liquid Transition in Ionic Colloidal Dispersions by Varying Particle Charge Density

    NASA Astrophysics Data System (ADS)

    Yamanaka, Junpei; Yoshida, Hiroshi; Koga, Tadanori; Ise, Norio; Hashimoto, Takeji

    1998-06-01

    The influence of the particle surface charge density on the solid-liquid phase transition in electrostatically stabilized colloidal silica and polymer latex dispersions is examined. Both systems show a reentrant transition with increasing charge density. This is not explainable in terms of the Yukawa potential and the charge-renormalization model.

  8. First-order transition in confined water between high-density liquid and low-density amorphous phases.

    PubMed

    Koga, K; Tanaka, H; Zeng, X C

    2000-11-30

    Supercooled water and amorphous ice have a rich metastable phase behaviour. In addition to transitions between high- and low-density amorphous solids, and between high- and low-density liquids, a fragile-to-strong liquid transition has recently been proposed, and supported by evidence from the behaviour of deeply supercooled bilayer water confined in hydrophilic slit pores. Here we report evidence from molecular dynamics simulations for another type of first-order phase transition--a liquid-to-bilayer amorphous transition--above the freezing temperature of bulk water at atmospheric pressure. This transition occurs only when water is confined in a hydrophobic slit pore with a width of less than one nanometre. On cooling, the confined water, which has an imperfect random hydrogen-bonded network, transforms into a bilayer amorphous phase with a perfect network (owing to the formation of various hydrogen-bonded polygons) but no long-range order. The transition shares some characteristics with those observed in tetrahedrally coordinated substances such as liquid silicon, liquid carbon and liquid phosphorus. PMID:11117739

  9. A study of high density bit transition requirements versus the effects on BCH error correcting coding

    NASA Technical Reports Server (NTRS)

    Ingels, F.; Schoggen, W. O.

    1981-01-01

    The various methods of high bit transition density encoding are presented, their relative performance is compared in so far as error propagation characteristics, transition properties and system constraints are concerned. A computer simulation of the system using the specific PN code recommended, is included.

  10. Phase transitions in core-collapse supernova matter at sub-saturation densities

    NASA Astrophysics Data System (ADS)

    Pais, Helena; Newton, William G.; Stone, Jirina R.

    2014-12-01

    Phase transitions in hot, dense matter in the collapsing cores of massive stars have an important impact on the core-collapse supernova mechanism as they absorb heat, disrupt homology, and so weaken the developing shock. We perform a three-dimensional, finite temperature Skyrme-Hartree-Fock (SHF) study of inhomogeneous nuclear matter to determine the critical density and temperature for the phase transition between the pasta phase and homogeneous matter and its properties. We employ four different parametrizations of the Skyrme nuclear energy-density functional, SkM*, SLy4, NRAPR, and SQMC700, which span a range of saturation-density symmetry energy behaviors constrained by a variety of nuclear experimental probes. For each of these interactions we calculate free energy, pressure, entropy, and chemical potentials in the range of particle number densities where the nuclear pasta phases are expected to exist, 0.02-0.12 fm-3, temperatures 2-8 MeV, and a proton fraction of 0.3. We find unambiguous evidence for a first-order phase transition to uniform matter, unsoftened by the presence of the pasta phases. No conclusive signs of a first-order phase transition between the pasta phases is observed, and it is argued that the thermodynamic quantities vary continuously right up to the first-order phase transition to uniform matter. We compare our results with thermodynamic spinodals calculated using the same Skyrme parametrizations, finding that the effect of short-range Coulomb correlations and quantum shell effects included in our model leads to the pasta phases existing at densities up to 0.01 fm-3 above the spinodal boundaries, thus increasing the transition density to uniform matter by the same amount. The transition density is otherwise shown to be insensitive to the symmetry energy at saturation density within the range constrained by the concordance of a variety of experimental constraints, and can be taken to be a well determined quantity.

  11. Membrane tension and peripheral protein density mediate membrane shape transitions

    NASA Astrophysics Data System (ADS)

    Shi, Zheng; Baumgart, Tobias

    2015-01-01

    Endocytosis is a ubiquitous eukaryotic membrane budding, vesiculation and internalization process fulfilling numerous roles including compensation of membrane area increase after bursts of exocytosis. The mechanism of the coupling between these two processes to enable homeostasis is not well understood. Recently, an ultrafast endocytosis (UFE) pathway was revealed with a speed significantly exceeding classical clathrin-mediated endocytosis (CME). Membrane tension reduction is a potential mechanism by which endocytosis can be rapidly activated at remote sites. Here, we provide experimental evidence for a mechanism whereby membrane tension reduction initiates membrane budding and tubulation mediated by endocytic proteins, such as endophilin A1. We find that shape instabilities occur at well-defined membrane tensions and surface densities of endophilin. From our data, we obtain a membrane shape stability diagram that shows remarkable consistency with a quantitative model. This model applies to all laterally diffusive curvature-coupling proteins and therefore a wide range of endocytic proteins.

  12. Fréedericksz transition in the director-density coupling theory.

    PubMed

    Vitoriano, Carlindo

    2014-09-01

    We show that the director-density coupling theory gives rise to a singular behavior for the mass density. To overcome this drawback, we propose to supplement the theory with a term that can be derived by regarding liquid crystals as anisotropic Korteweg fluids. We thus show that the static bevahior of the resulting theory predicts a Fréedericksz transition accompanied by a modulation in the mass density.

  13. Nuclear matter at high density: Phase transitions, multiquark states, and supernova outbursts

    SciTech Connect

    Krivoruchenko, M. I.; Nadyozhin, D. K.; Rasinkova, T. L.; Simonov, Yu. A.; Trusov, M. A. Yudin, A. V.

    2011-03-15

    Phase transition from hadronic matter to quark-gluon matter is discussed for various regimes of temperature and baryon number density. For small and medium densities, the phase transition is accurately described in the framework of the Field Correlation Method, whereas at high density predictions are less certain and leave room for the phenomenological models. We study formation of multiquark states (MQS) at zero temperature and high density. Relevant MQS components of the nuclear matter can be described using a previously developed formalism of the quark compound bags (QCB). Partialwave analysis of nucleon-nucleon scattering indicates the existence of 6QS which manifest themselves as poles of P matrix. In the framework of the QCB model, we formulate a self-consistent system of coupled equations for the nucleon and 6QS propagators in nuclear matter and the G matrix. The approach provides a link between high-density nuclear matter with the MQS components and the cumulative effect observed in reactions on the nuclei, which requires the admixture of MQS in the wave functions of nuclei kinematically. 6QS determines the natural scale of the density for a possible phase transition into theMQS phase of nuclear matter. Such a phase transition can lead to dynamic instability of newly born protoneutron stars and dramatically affect the dynamics of supernovae. Numerical simulations show that the phase transition may be a good remedy for the triggering supernova explosions in the spherically symmetric supernovamodels. A specific signature of the phase transition is an additional neutrino peak in the neutrino light curve. For a Galactic core-collapse supernova, such a peak could be resolved by the present neutrino detectors. The possibility of extracting the parameters of the phase of transition from observation of the neutrino signal is discussed also.

  14. The nonlinear transition period of broadband ultrasound attenuation as bone density varies.

    PubMed

    Serpe, L; Rho, J Y

    1996-07-01

    The purpose of this study was to determine whether a transition period occurs between cortical and cancellous bone in the relationship between ultrasound parameters [broadband ultrasound attenuation (BUA) and ultrasonic velocity] and density. Twenty-two cancellous bone discs wee obtained from proximal bovine tibiae. Also included were three samples of human vertebral cancellous bone from an elderly female and four samples of bovine cortical bone. Ultrasonic velocity did not show any transition period as density varied from cancellous to cortical bone. Ultrasonic velocity exhibited a definite linear dependence on density over the entire range examined. However, BUA has shown a transition period as density varied. Although BUA increased linearly with density for a low density cancellous bone tested (below 0.64 g cm-3), the dependence of BUA on density is nonlinear with a downwardly inflected parabola shape when covering a wide density range (0.130-0.913 g cm-3) of cancellous bone. When one includes cortical bone, the parabola tends to level off in a slow exponential decay. This nonlinear dependence may help to understand the characteristics of BUA measurement. PMID:8809627

  15. High density bit transition requirements versus the effects on BCH error correcting code. [bit synchronization

    NASA Technical Reports Server (NTRS)

    Ingels, F. M.; Schoggen, W. O.

    1982-01-01

    The design to achieve the required bit transition density for the Space Shuttle high rate multiplexes (HRM) data stream of the Space Laboratory Vehicle is reviewed. It contained a recommended circuit approach, specified the pseudo random (PN) sequence to be used and detailed the properties of the sequence. Calculations showing the probability of failing to meet the required transition density were included. A computer simulation of the data stream and PN cover sequence was provided. All worst case situations were simulated and the bit transition density exceeded that required. The Preliminary Design Review and the critical Design Review are documented. The Cover Sequence Generator (CSG) Encoder/Decoder design was constructed and demonstrated. The demonstrations were successful. All HRM and HRDM units incorporate the CSG encoder or CSG decoder as appropriate.

  16. Simulation of Electron Cloud Density Distributions in RHIC Dipoles at Injection and Transition and Estimates for Scrubbing Times

    SciTech Connect

    He,P.; Blaskiewicz, M.; Fischer, W.

    2009-01-02

    In this report we summarize electron-cloud simulations for the RHIC dipole regions at injection and transition to estimate if scrubbing over practical time scales at injection would reduce the electron cloud density at transition to significantly lower values. The lower electron cloud density at transition will allow for an increase in the ion intensity.

  17. Time-dependent renormalized Redfield theory II for off-diagonal transition in reduced density matrix

    NASA Astrophysics Data System (ADS)

    Kimura, Akihiro

    2016-09-01

    In our previous letter (Kimura, 2016), we constructed time-dependent renormalized Redfield theory (TRRT) only for diagonal transition in a reduced density matrix. In this letter, we formulate the general expression for off-diagonal transition in the reduced density matrix. We discuss the applicability of TRRT by numerically comparing the dependencies on the energy gap of the exciton relaxation rate by using the TRRT and the modified Redfield theory (MRT). In particular, we roughly show that TRRT improves MRT for the detailed balance about the excitation energy transfer reaction.

  18. Low-density to high-density transition in Ce75Al23Si2 metallic glass.

    PubMed

    Zeng, Q S; Fang, Y Z; Lou, H B; Gong, Y; Wang, X D; Yang, K; Li, A G; Yan, S; Lathe, C; Wu, F M; Yu, X H; Jiang, J Z

    2010-09-22

    Using in situ high-pressure x-ray diffraction (XRD), we observed a pressure-induced polyamorphic transition from the low-density amorphous (LDA) state to the high-density amorphous (HDA) state in Ce(75)Al(23)Si(2) metallic glass at about 2 GPa and 300 K. The thermal stabilities of both LDA and HDA metallic glasses were further investigated using in situ high-temperature and high-pressure XRD, which revealed different pressure dependences of the onset crystallization temperature (T(x)) between them with a turning point at about 2 GPa. Compared with Ce(75)Al(25) metallic glass, minor Si doping shifts the onset polyamorphic transition pressure from 1.5 to 2 GPa and obviously stabilizes both LDA and HDA metallic glasses with higher T(x) and changes their slopes dT(x)/dP. The results obtained in this work reveal another polyamorphous metallic glass system by minor alloying (e.g. Si), which could modify the transition pressure and also properties of LDA and HDA metallic glasses. The minor alloying effect reported here is valuable for the development of more polyamorphous metallic glasses, even multicomponent bulk metallic glasses with modified properties, which will trigger more investigations in this field and improve our understanding of polyamorphism and metallic glasses.

  19. Confinement transition to density wave order in metallic doped spin liquids

    NASA Astrophysics Data System (ADS)

    Patel, Aavishkar A.; Chowdhury, Debanjan; Allais, Andrea; Sachdev, Subir

    2016-04-01

    Insulating quantum spin liquids can undergo a confinement transition to a valence bond solid via the condensation of topological excitations of the associated gauge theory. We extend the theory of such transitions to fractionalized Fermi liquids (FL*): These are metallic doped spin liquids in which the Fermi surfaces only have gauge neutral quasiparticles. Using insights from a duality transform on a doped quantum dimer model for the U(1)-FL* state, we show that projective symmetry group of the theory of the topological excitations remains unmodified, but the Fermi surfaces can lead to additional frustrating interactions. We propose a theory for the confinement transition of Z2-FL* states via the condensation of visons. A variety of confining, incommensurate density wave states are possible, including some that are similar to the incommensurate d -form factor density wave order observed in several recent experiments on the cuprate superconductors.

  20. The dipole moment of the spin density as a local indicator for phase transitions

    PubMed Central

    Schmitz, D.; Schmitz-Antoniak, C.; Warland, A.; Darbandi, M.; Haldar, S.; Bhandary, S.; Eriksson, O.; Sanyal, B.; Wende, H.

    2014-01-01

    The intra-atomic magnetic dipole moment - frequently called 〈Tz〉 term - plays an important role in the determination of spin magnetic moments by x-ray absorption spectroscopy for systems with nonspherical spin density distributions. In this work, we present the dipole moment as a sensitive monitor to changes in the electronic structure in the vicinity of a phase transiton. In particular, we studied the dipole moment at the Fe2+ and Fe3+ sites of magnetite as an indicator for the Verwey transition by a combination of x-ray magnetic circular dichroism and density functional theory. Our experimental results prove that there exists a local change in the electronic structure at temperatures above the Verwey transition correlated to the known spin reorientation. Furthermore, it is shown that measurement of the dipole moment is a powerful tool to observe this transition in small magnetite nanoparticles for which it is usually screened by blocking effects in classical magnetometry. PMID:25041757

  1. Ultrafast Spin Density Wave Transition in Chromium Governed by Thermalized Electron Gas

    NASA Astrophysics Data System (ADS)

    Nicholson, C. W.; Monney, C.; Carley, R.; Frietsch, B.; Bowlan, J.; Weinelt, M.; Wolf, M.

    2016-09-01

    The energy and momentum selectivity of time- and angle-resolved photoemission spectroscopy is exploited to address the ultrafast dynamics of the antiferromagnetic spin density wave (SDW) transition photoexcited in epitaxial thin films of chromium. We are able to quantitatively extract the evolution of the SDW order parameter Δ through the ultrafast phase transition and show that Δ is governed by the transient temperature of the thermalized electron gas, in a mean field description. The complete destruction of SDW order on a sub-100 fs time scale is observed, much faster than for conventional charge density wave materials. Our results reveal that equilibrium concepts for phase transitions such as the order parameter may be utilized even in the strongly nonadiabatic regime of ultrafast photoexcitation.

  2. The dipole moment of the spin density as a local indicator for phase transitions

    NASA Astrophysics Data System (ADS)

    Schmitz, D.; Schmitz-Antoniak, C.; Warland, A.; Darbandi, M.; Haldar, S.; Bhandary, S.; Eriksson, O.; Sanyal, B.; Wende, H.

    2014-07-01

    The intra-atomic magnetic dipole moment - frequently called term - plays an important role in the determination of spin magnetic moments by x-ray absorption spectroscopy for systems with nonspherical spin density distributions. In this work, we present the dipole moment as a sensitive monitor to changes in the electronic structure in the vicinity of a phase transiton. In particular, we studied the dipole moment at the Fe2+ and Fe3+ sites of magnetite as an indicator for the Verwey transition by a combination of x-ray magnetic circular dichroism and density functional theory. Our experimental results prove that there exists a local change in the electronic structure at temperatures above the Verwey transition correlated to the known spin reorientation. Furthermore, it is shown that measurement of the dipole moment is a powerful tool to observe this transition in small magnetite nanoparticles for which it is usually screened by blocking effects in classical magnetometry.

  3. Ground-state and transition charge densities in /sup 192/Os

    SciTech Connect

    Reuter, W.; Shera, E.B.; Hoehn, M.V.; Hersman, F.W.; Milliman, T.; Finn, J.M.; Hyde-Wright, C.; Lourie, R.; Pugh, B.; Bertozzi, W.

    1984-11-01

    Elastic and inelastic electron-scattering cross sections of an Os-Pt transition region nucleus, /sup 192/Os, have been measured in a momentum transfer range from 0.6 to 2.9 fm/sup -1/. The data for the ground and the J/sup ..pi../ = 2/sup +/, 2/sup +/', 4/sup +/, and 3/sup -/ states were analyzed model independently with a Fourier-Bessel parametrization of the ground state and transition charge densities. The normalization of the (e,e') cross sections was obtained from a combined analysis with muonic-atom data for the ground and first 2/sup +/ states. The densities and their radial moments are compared with theoretical predictions of the Davydov model and with axially symmetric deformed density-matrix-expansion Hartree-Fock calculations (including the Legendre expansion and the small-amplitude vibration model extensions).

  4. Multiconfiguration pair-density functional theory: barrier heights and main group and transition metal energetics.

    PubMed

    Carlson, Rebecca K; Li Manni, Giovanni; Sonnenberger, Andrew L; Truhlar, Donald G; Gagliardi, Laura

    2015-01-13

    Kohn-Sham density functional theory, resting on the representation of the electronic density and kinetic energy by a single Slater determinant, has revolutionized chemistry, but for open-shell systems, the Kohn-Sham Slater determinant has the wrong symmetry properties as compared to an accurate wave function. We have recently proposed a theory, called multiconfiguration pair-density functional theory (MC-PDFT), in which the electronic kinetic energy and classical Coulomb energy are calculated from a multiconfiguration wave function with the correct symmetry properties, and the rest of the energy is calculated from a density functional, called the on-top density functional, that depends on the density and the on-top pair density calculated from this wave function. We also proposed a simple way to approximate the on-top density functional by translation of Kohn-Sham exchange-correlation functionals. The method is much less expensive than other post-SCF methods for calculating the dynamical correlation energy starting with a multiconfiguration self-consistent-field wave function as the reference wave function, and initial tests of the theory were quite encouraging. Here, we provide a broader test of the theory by applying it to bond energies of main-group molecules and transition metal complexes, barrier heights and reaction energies for diverse chemical reactions, proton affinities, and the water dimerization energy. Averaged over 56 data points, the mean unsigned error is 3.2 kcal/mol for MC-PDFT, as compared to 6.9 kcal/mol for Kohn-Sham theory with a comparable density functional. MC-PDFT is more accurate on average than complete active space second-order perturbation theory (CASPT2) for main-group small-molecule bond energies, alkyl bond dissociation energies, transition-metal-ligand bond energies, proton affinities, and the water dimerization energy.

  5. The Hagedorn spectrum, nuclear level densities and first order phase transitions

    SciTech Connect

    Moretto, Luciano G.; Larsen, A. C.; Guttormsen, M.; Siem, S.

    2015-10-15

    An exponential mass spectrum, like the Hagedorn spectrum, with slope 1/T{sub H} was interpreted as fixing an upper limiting temperature T{sub H} that the system can achieve. However, thermodynamically, such spectrum indicates a 1{sup st} order phase transition at a fixed temperature T{sub H}. A much lower energy example is the log linear level nuclear density below the neutron binding energy that prevails throughout the nuclear chart. We show that, for non-magic nuclei, such linearity implies a 1{sup st} order phase transition from the pairing superfluid to an ideal gas of quasi particles.

  6. Density functional theory calculations for the oxygen dissociation on nitrogen and transition metal doped graphenes

    NASA Astrophysics Data System (ADS)

    Zheng, Yongping; Xiao, Wei; Cho, Maenghyo; Cho, Kyeongjae

    2013-10-01

    Oxygen adsorption and dissociation on a pristine graphene, nitrogen doped graphene (N-graphene), and transition metal doped graphene (M-graphene) are studied with density functional theory calculations coupled with nudged elastic band (NEB) method. Four 3d transition metals (Fe, Co, Ni, and Cu) are selected as the doping atoms. The O binding energies on the Co-graphene and Ni-graphene have intermediate strength. The O2 dissociation barriers for these two types of doped graphenes are also lower than that on the pristine graphene and N-graphene. The Co and Ni doped graphenes are predicted to be promising ORR catalysts.

  7. Predicting the glass transition temperature as function of crosslink density and polymer interactions in rubber compounds

    NASA Astrophysics Data System (ADS)

    D'Escamard, Gabriella; De Rosa, Claudio; Auriemma, Finizia

    2016-05-01

    Crosslink sulfur density in rubber compounds and interactions in polymer blends are two of the composition elements that affect the rubber compound properties and glass transition temperature (Tg), which is a marker of polymer properties related to its applications. Natural rubber (NR), butadiene rubber (BR) and styrene-butadiene rubber (SBR) compounds were investigated using calorimetry (DSC) and dynamic mechanical analysis (DMA). The results indicate that the Di Marzio's and Schneider's Models predict with accuracy the dependence of Tg on crosslink density and composition in miscible blends, respectively, and that the two model may represent the base to study the relevant "in service" properties of real rubber compounds.

  8. Density Affects the Nature of the Hexatic-Liquid Transition in Two-Dimensional Melting of Soft-Core Systems

    NASA Astrophysics Data System (ADS)

    Zu, Mengjie; Liu, Jun; Tong, Hua; Xu, Ning

    2016-08-01

    We find that both continuous and discontinuous hexatic-liquid transitions can happen in the melting of two-dimensional solids of soft-core disks. For three typical model systems, Hertzian, harmonic, and Gaussian-core models, we observe the same scenarios. These systems exhibit reentrant crystallization (melting) with a maximum melting temperature Tm happening at a crossover density ρm. The hexatic-liquid transition at a density smaller than ρm is discontinuous. Liquid and hexatic phases coexist in a density interval, which becomes narrower with increasing temperature and tends to vanish approximately at Tm. Above ρm, the transition is continuous, in agreement with the Kosterlitz-Thouless-Halperin-Nelson-Young theory. For these soft-core systems, the nature of the hexatic-liquid transition depends on density (pressure), with the melting at ρm being a plausible transition point from discontinuous to continuous hexatic-liquid transition.

  9. Density Affects the Nature of the Hexatic-Liquid Transition in Two-Dimensional Melting of Soft-Core Systems.

    PubMed

    Zu, Mengjie; Liu, Jun; Tong, Hua; Xu, Ning

    2016-08-19

    We find that both continuous and discontinuous hexatic-liquid transitions can happen in the melting of two-dimensional solids of soft-core disks. For three typical model systems, Hertzian, harmonic, and Gaussian-core models, we observe the same scenarios. These systems exhibit reentrant crystallization (melting) with a maximum melting temperature T_{m} happening at a crossover density ρ_{m}. The hexatic-liquid transition at a density smaller than ρ_{m} is discontinuous. Liquid and hexatic phases coexist in a density interval, which becomes narrower with increasing temperature and tends to vanish approximately at T_{m}. Above ρ_{m}, the transition is continuous, in agreement with the Kosterlitz-Thouless-Halperin-Nelson-Young theory. For these soft-core systems, the nature of the hexatic-liquid transition depends on density (pressure), with the melting at ρ_{m} being a plausible transition point from discontinuous to continuous hexatic-liquid transition.

  10. Density Affects the Nature of the Hexatic-Liquid Transition in Two-Dimensional Melting of Soft-Core Systems.

    PubMed

    Zu, Mengjie; Liu, Jun; Tong, Hua; Xu, Ning

    2016-08-19

    We find that both continuous and discontinuous hexatic-liquid transitions can happen in the melting of two-dimensional solids of soft-core disks. For three typical model systems, Hertzian, harmonic, and Gaussian-core models, we observe the same scenarios. These systems exhibit reentrant crystallization (melting) with a maximum melting temperature T_{m} happening at a crossover density ρ_{m}. The hexatic-liquid transition at a density smaller than ρ_{m} is discontinuous. Liquid and hexatic phases coexist in a density interval, which becomes narrower with increasing temperature and tends to vanish approximately at T_{m}. Above ρ_{m}, the transition is continuous, in agreement with the Kosterlitz-Thouless-Halperin-Nelson-Young theory. For these soft-core systems, the nature of the hexatic-liquid transition depends on density (pressure), with the melting at ρ_{m} being a plausible transition point from discontinuous to continuous hexatic-liquid transition. PMID:27588868

  11. Electronic Structure and Charge-Density Wave Instabilities in Monolayers of Transition Metal Dichalcogenides

    NASA Astrophysics Data System (ADS)

    Darancet, Pierre; Millis, Andrew J.; Marianetti, Chris A.

    2013-03-01

    Transition metal dichalcogenides (TMDC) are layered materials displaying a variety of charge-density wave (CDW) instabilities and complex phase diagrams for group IV & V transition metals. Recent progress in mechanical exfoliation and device fabrication now allow for electrical characterization and gating of individual, 3-atom thick layers of TMDCs, providing new probes of the complex many-body interactions arising in these compounds. In this talk, I will present our investigations using density functional and dynamical mean-field theory regarding the electronic structure and electronic correlations arising in distorted monolayers, bilayers, and trilayers of octahedral group V TMDCs. We will examine the importance of doping, crystal fields, and many-body interactions, and their influence on the transport and optical properties of these materials upon distortion. Computational resources provided by New York Center for Computational Sciences at SBU/BNL supported by the U.S. DOE under Contract No. DE-AC02-98CH10886

  12. Large-Scale Density Functional Theory Transition State Searching in Enzymes.

    PubMed

    Lever, Greg; Cole, Daniel J; Lonsdale, Richard; Ranaghan, Kara E; Wales, David J; Mulholland, Adrian J; Skylaris, Chris-Kriton; Payne, Mike C

    2014-11-01

    Linear-scaling quantum mechanical density functional theory calculations have been applied to study the rearrangement of chorismate to prephenate in large-scale models of the Bacillus subtilis chorismate mutase enzyme. By treating up to 2000 atoms at a consistent quantum mechanical level of theory, we obtain an unbiased, almost parameter-free description of the transition state geometry and energetics. The activation energy barrier is calculated to be lowered by 10.5 kcal mol(-1) in the enzyme, compared with the equivalent reaction in water, which is in good agreement with experiment. Natural bond orbital analysis identifies a number of active site residues that are important for transition state stabilization in chorismate mutase. This benchmark study demonstrates that linear-scaling density functional theory techniques are capable of simulating entire enzymes at the ab initio quantum mechanical level of accuracy.

  13. Shear-viscosity-to-entropy-density ratio and phase transition in multifragmentation of quasiprojectile

    NASA Astrophysics Data System (ADS)

    Zhang, Fan; Li, Cheng; Wen, Pei-Wei; Liu, Hang; Zhang, Feng-Shou

    2016-09-01

    Heavy-ion collisions at relativistic energy are studied by the isospin-dependent quantum molecular dynamics model in the company of the GEMINI model. The present study mainly focuses on the liquid-gas phase transition in nuclear matter. We calculate the shear-viscosity-to-entropy-density ratio η /s, γ2 and the multiplicity of intermediate-mass fragment ( M_{IMF}) in finite-size nuclear sources. At excitation energy 8 MeV a minimum of η /s is found in the coexistence phase of intermediate-mass fragments and light particles. At similar excitation energy a maximum of the M_{IMF} is also observed at the same density condition which is an indication of the liquid-gas phase transition.

  14. Hadronic Model Independence of the Hadron-Qgp Phase Transition at Very Low Density

    NASA Astrophysics Data System (ADS)

    Malheiro, M.; Delfino, A.; Silva, J. B.

    2001-09-01

    Using many different relativistic mean field models (RMF) for the hadronic phase and a perturbative QCD equation of state for the QGP, with αs as a function of the temperature, we study the hadron-QGP phase transition at zero density and high temperature. We show that the critical temperature Tc for this transition is hadronic model independent. We have traced back the reason for this and conclude that it comes from that, QGP entropy (the slope of the Pressure versus T) is much larger than the hadronic entropy obtained in all the RMF models. This finding is quite independent whether the hadronic models have or not a hadronic phase transition at high temperature (related to the strong N - bar N scalar condensate).

  15. Density-functional Monte-Carlo simulation of CuZn order-disorder transition

    DOE PAGES

    Khan, Suffian N.; Eisenbach, Markus

    2016-01-25

    We perform a Wang-Landau Monte Carlo simulation of a Cu0.5Zn0.5 order-disorder transition using 250 atoms and pairwise atom swaps inside a 5 x 5 x 5 BCC supercell. Each time step uses energies calculated from density functional theory (DFT) via the all-electron Korringa-Kohn- Rostoker method and self-consistent potentials. Here we find CuZn undergoes a transition from a disordered A2 to an ordered B2 structure, as observed in experiment. Our calculated transition temperature is near 870 K, comparing favorably to the known experimental peak at 750 K. We also plot the entropy, temperature, specific-heat, and short-range order as a function ofmore » internal energy.« less

  16. Steam Reforming on Transition-metal Carbides from Density-functional Theory

    SciTech Connect

    Vojvodic, Aleksandra

    2012-05-11

    A screening study of the steam reforming reaction on clean and oxygen covered early transition-metal carbides surfaces is performed by means of density-functional theory calculations. It is found that carbides provide a wide spectrum of reactivities, from too reactive via suitable to too inert. Several molybdenum-based systems are identified as possible steam reforming catalysts. The findings suggest that carbides provide a playground for reactivity tuning, comparable to the one for pure metals.

  17. In situ unravelling structural modulation across the charge-density-wave transition in vanadium disulfide.

    PubMed

    Sun, Xu; Yao, Tao; Hu, Zhenpeng; Guo, Yuqiao; Liu, Qinghua; Wei, Shiqiang; Wu, Changzheng

    2015-05-28

    A deep understanding of the relationship between electronic and structure ordering across the charge-density-wave (CDW) transition is crucial for both fundamental study and technological applications. Herein, using in situ X-ray absorption fine structure (XAFS) spectroscopy coupled with high-resolution transmission electron microscopy (HRTEM), we have illustrated the atomic-level information on the local structural evolution across the CDW transition and its influence on the intrinsic electrical properties in VS2 system. The structure transformation, which is highlighted by the formation of vanadium trimers with derivation of V-V bond length (ΔR = 0.10 Å), was clearly observed across the CDW process. Moreover, the corresponding influence of lattice variation on the electronic behavior was clearly characterized by experimental results as well as theoretical analysis, which demonstrated that vanadium trimers drive the deformation of space charge density distribution into √3 ×√3 periodicity, with the conductivity of a1g band reducing by half. These observations directly unveiled the close connection between lattice evolution and electronic property variation, paving a new avenue for understanding the intrinsic nature of electron-lattice interactions in the VS2 system and other isostructural transition metal dichalcogenides across the CDW transition process.

  18. Apparent First-Order Liquid-Liquid Transition with Pre-transition Density Anomaly, in Water-Rich Ideal Solutions.

    PubMed

    Zhao, Zuofeng; Angell, C Austen

    2016-02-12

    The striking increases in response functions observed during supercooling of pure water have been the source of much interest and controversy. Imminent divergences of compressibility etc. unfortunately cannot be confirmed due to pre-emption by ice crystallization. Crystallization can be repressed by addition of second components, but these usually destroy the anomalies of interest. Here we study systems in which protic ionic liquid second components dissolve ideally in water, and ice formation is avoided without destroying the anomalies. We observe a major heat capacity spike during cooling, which is reversed during heating, and is apparently of first order. It occurs just before the glassy state is reached and is preceded by water-like density anomalies. We propose that it is the much-discussed liquid-liquid transition previously hidden by crystallization. Fast cooling should allow the important fluctuations/structures to be preserved in the glassy state for leisurely investigation.

  19. Apparent First-Order Liquid-Liquid Transition with Pre-transition Density Anomaly, in Water-Rich Ideal Solutions.

    PubMed

    Zhao, Zuofeng; Angell, C Austen

    2016-02-12

    The striking increases in response functions observed during supercooling of pure water have been the source of much interest and controversy. Imminent divergences of compressibility etc. unfortunately cannot be confirmed due to pre-emption by ice crystallization. Crystallization can be repressed by addition of second components, but these usually destroy the anomalies of interest. Here we study systems in which protic ionic liquid second components dissolve ideally in water, and ice formation is avoided without destroying the anomalies. We observe a major heat capacity spike during cooling, which is reversed during heating, and is apparently of first order. It occurs just before the glassy state is reached and is preceded by water-like density anomalies. We propose that it is the much-discussed liquid-liquid transition previously hidden by crystallization. Fast cooling should allow the important fluctuations/structures to be preserved in the glassy state for leisurely investigation. PMID:26756943

  20. Many-body localization and transition by density matrix renormalization group and exact diagonalization studies

    NASA Astrophysics Data System (ADS)

    Lim, S. P.; Sheng, D. N.

    2016-07-01

    A many-body localized (MBL) state is a new state of matter emerging in a disordered interacting system at high-energy densities through a disorder-driven dynamic phase transition. The nature of the phase transition and the evolution of the MBL phase near the transition are the focus of intense theoretical studies with open issues in the field. We develop an entanglement density matrix renormalization group (En-DMRG) algorithm to accurately target highly excited states for MBL systems. By studying the one-dimensional Heisenberg spin chain in a random field, we demonstrate the accuracy of the method in obtaining energy eigenstates and the corresponding statistical results of quantum states in the MBL phase. Based on large system simulations by En-DMRG for excited states, we demonstrate some interesting features in the entanglement entropy distribution function, which is characterized by two peaks: one at zero and another one at the quantized entropy S =ln2 with an exponential decay tail on the S >ln2 side. Combining En-DMRG with exact diagonalization simulations, we demonstrate that the transition from the MBL phase to the delocalized ergodic phase is driven by rare events where the locally entangled spin pairs develop power-law correlations. The corresponding phase diagram contains an intermediate or crossover regime, which has power-law spin-z correlations resulting from contributions of the rare events. We discuss the physical picture for the numerical observations in this regime, where various distribution functions are distinctly different from results deep in the ergodic and MBL phases for finite-size systems. Our results may provide new insights for understanding the phase transition in such systems.

  1. Glass transition and density fluctuations in the fragile glass former orthoterphenyl

    SciTech Connect

    Monaco, G.; Fioretto, D.; Comez, L.; Ruocco, G.

    2001-06-01

    High-resolution Brillouin light scattering is used to measure the dynamic structure factor of the fragile glass former orthoterphenyl (OTP) in a wide temperature range around the glass transition region and up to the boiling point. The whole set of spectra is described in terms of a phenomenological generalized hydrodynamic model. In the supercooled phase, we show the contemporary existence of the structural process, whose main features come out to be consistent with the results obtained with other spectroscopies, and of a secondary, activated process, which occurs on the 10{sup {minus}11} s time scale and has a low activation energy (E{sub a}{sup f}=0.28 kcal/mol). This latter process, which is also present in the glassy phase and seems to be insensitive to the glass transition, is attributed to the coupling between the density modes and intramolecular degrees of freedom. In the normal liquid phase, the two processes merge together, and the resulting characteristic time is no longer consistent with those derived with other spectroscopies. The analysis points to the conclusion that, for what concerns the long-wavelength density fluctuations in fragile glass formers such as OTP, the universal dynamical features related to the glass transition come out clearly only in the supercooled phase and at frequencies lower than {approximately}10{sup 6} Hz.

  2. Neutron and proton transition densities from 32,34S(p,p') at Ep=318 MeV. I. Isoscalar densities for 32S

    NASA Astrophysics Data System (ADS)

    Kelly, J. J.; Khandaker, M. A.; Boberg, P.; Feldman, A. E.; Flanders, B. S.; Hyman, S.; Seifert, H.; Karen, P.; Norum, B. E.; Welch, P.; Nanda, S.; Saha, A.

    1991-11-01

    Differential cross sections and analyzing powers for low-lying states of 32S were measured using 318 MeV protons. The data were analyzed using an empirical effective interaction previously fitted to inelastic scattering data for 16O and 40Ca at the same energy. Transition densities for many states were fitted to the data using general expansions which permit evaluation of uncertainties due to statistical and normalization errors, penetrability and distortion, and incompleteness in momentum space. The accuracy of the procedure was tested by comparing isoscalar densities fitted to (p,p') data for 32S with proton densities fitted to (e,e') data. The good agreement between these analyses supports the quantitative accuracy of densities fitted to (p,p') data. Isoscalar densities were also fitted to data for several states of 32S for which no (e,e') data exist. We find that the experimental densities agree well with the shell model for the first 2+ state, but that the neutron density for the second 2+ state is distinctly different in shape. Good qualitative agreement between the data and the shell model is obtained for the first two 4+ states of 32S. Transition densities were also fitted to the data for the lowest 1-, 3-, and 5- states in 32S. The shape of the 1- transition density is complicated, but the very small matrix element agrees with the approximate selection rule that suppresses isoscalar E1 moments.

  3. Electronic and magnetic properties of spiral spin-density-wave states in transition-metal chains

    NASA Astrophysics Data System (ADS)

    Tanveer, M.; Ruiz-Díaz, P.; Pastor, G. M.

    2016-09-01

    The electronic and magnetic properties of one-dimensional (1D) 3 d transition-metal nanowires are investigated in the framework of density functional theory. The relative stability of collinear and noncollinear (NC) ground-state magnetic orders in V, Mn, and Fe monoatomic chains is quantified by computing the frozen-magnon dispersion relation Δ E (q ⃗) as a function of the spin-density-wave vector q ⃗. The dependence on the local environment of the atoms is analyzed by varying systematically the lattice parameter a of the chains. Electron correlation effects are explored by comparing local spin-density and generalized-gradient approximations to the exchange and correlation functional. Results are given for Δ E (q ⃗) , the local magnetic moments μ⃗i at atom i , the magnetization-vector density m ⃗(r ⃗) , and the local electronic density of states ρi σ(ɛ ) . The frozen-magnon dispersion relations are analyzed from a local perspective. Effective exchange interactions Ji j between the local magnetic moments μ⃗i and μ⃗j are derived by fitting the ab initio Δ E (q ⃗) to a classical 1D Heisenberg model. The dominant competing interactions Ji j at the origin of the NC magnetic order are identified. The interplay between the various Ji j is revealed as a function of a in the framework of the corresponding magnetic phase diagrams.

  4. Phase transitions and charge ordering in a square spin ice model with conserved monopole density

    NASA Astrophysics Data System (ADS)

    Xie, Yunlong; Zhou, Xiaohui; Liu, Jun-Ming

    2015-03-01

    Artificial spin ices represent a class of highly interested frustrated magnetic systems under intensive investigations for fascinating ground states and thermodynamics/dynamics of spin excitations in recent years. As one of these issues, magnetic charge ordering and the corresponding phase transitions in the two-dimensional system are emerging topics in condensed matter physics. In this work, we investigate all the monopole-ordered phases of the square spin ice model using the conserved monopole density algorithm. In low monopole density (ρ ~ 0), the Coulomb potential determines the monopoles' dynamics. We test the Coulomb's law in a two-dimension lattice and justify the monopole dimerization which is quite different from the three-dimensional pyrochlore spin ice. These monopole dimers are charge neutral, and the interactions between them have also been investigated using our algorithm. In the cases of high monopole density (ρ ~ 1), the system is similar to the dipolar kagome spin ice model, and our simulation results show that there exists an intermediate phase between the paramagnetic phase and the ordered magnetic phase. Such intermediate phase can be distinguished by the order of magnetic charges. In a cooling process, the system undergoes a two-stage magnetic phase transition before freezing to the long range magnetic ordered phase via a staggered charge ordering. Furthermore, a liquefaction process of monopole dimers can be justified upon the increasing effective internal pressure in the isothermal condition.

  5. Observation and modeling of deflagration-to-detonation (DDT) transition in low-density HMX

    NASA Astrophysics Data System (ADS)

    Tringe, Joseph; Vandersall, Kevin; Reaugh, Jack; Levie, Harold; Henson, Bryan; Smilowitz, Laura; Parker, Gary

    2015-06-01

    We employ simultaneous flash x-ray radiography and streak imaging, together with a multi-phase finite element model, to understand deflagration-to-detonation transition (DDT) phenomena in low-density (~ 1.2 gm/cm3) powder of the explosive cyclotetramethylene-tetranitramine (HMX). HMX powder was lightly hand-tamped in a 12.7 mm diameter column, relatively lightly-confined in an optically-transparent polycarbonate cylinder with wall thickness 25.4 mm. We observe apparent compaction of the powder in advance of the detonation transition, both by x-ray contrast and by the motion of small steel spheres pre-emplaced throughout the length of explosive. High-speed imaging along the explosive cylinder length provides a temporally continuous record of the transition that is correlated with the high-resolution x-ray image record. Preliminary simulation of these experiments with the HERMES model implemented in the ALE3D code enables improved understanding of the explosive particle burning, compaction and detonation phenomena which are implied by the observed reaction rate and transition location within the cylinder. This work performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344.

  6. Quantum phase transition by employing trace distance along with the density matrix renormalization group

    SciTech Connect

    Luo, Da-Wei; Xu, Jing-Bo

    2015-03-15

    We use an alternative method to investigate the quantum criticality at zero and finite temperature using trace distance along with the density matrix renormalization group. It is shown that the average correlation measured by the trace distance between the system block and environment block in a DMRG sweep is able to detect the critical points of quantum phase transitions at finite temperature. As illustrative examples, we study spin-1 XXZ chains with uniaxial single-ion-type anisotropy and the Heisenberg spin chain with staggered coupling and external magnetic field. It is found that the trace distance shows discontinuity at the critical points of quantum phase transition and can be used as an indicator of QPTs.

  7. Cooperative interplay between impurities and charge density wave in the phase transition of atomic wires

    NASA Astrophysics Data System (ADS)

    Shim, Hyungjoon; Lee, Geunseop; Hyun, Jung-Min; Kim, Hanchul

    2015-09-01

    Impurities interact with a charge density wave (CDW) and affect the phase transitions in low-dimensional systems. By using scanning tunneling microscopy, we visualize the interaction between oxygen impurities and the CDW in indium atomic wires on Si(111), a prototypical one-dimensional electronic system, and unveil the microscopic mechanism of the intriguing O-induced increase of the transition temperature (Tc). Driven by the fluctuating CDW, the O atoms adopt an asymmetric structure. By adjusting the asymmetry, a pair of O impurities in close distance can pin the one-dimensional CDW, which develops into the two-dimensional domains. First-principles calculations showed that the asymmetric interstitially-incorporated O defects induce shear strains, which assists the formation of hexagon structure of the CDW phase. The cooperative interplay between the O impurities and the CDW is responsible for the enhancement of the CDW condensation and the consequent increase in Tc.

  8. Density of states at disorder-induced phase transitions in a multichannel Majorana wire

    NASA Astrophysics Data System (ADS)

    Rieder, Maria-Theresa; Brouwer, Piet W.

    2014-11-01

    An N -channel spinless p -wave superconducting wire is known to go through a series of N topological phase transitions upon increasing the disorder strength. Here, we show that at each of those transitions the density of states shows a Dyson singularity ν (ɛ ) ∝ɛ-1|lnɛ| -3 , whereas ν (ɛ ) ∝ɛ|α |-1 has a power-law singularity for small energies ɛ away from the critical points. Using the concept of "superuniversality" [Gruzberg et al., Phys. Rev. B 71, 245124 (2005), 10.1103/PhysRevB.71.245124], we are able to relate the exponent α to the wire's transport properties at zero energy and, hence, to the mean free path l and the superconducting coherence length ξ .

  9. Density-matrix renormalization-group study of current and activity fluctuations near nonequilibrium phase transitions.

    PubMed

    Gorissen, Mieke; Hooyberghs, Jef; Vanderzande, Carlo

    2009-02-01

    Cumulants of a fluctuating current can be obtained from a free-energy-like generating function, which for Markov processes equals the largest eigenvalue of a generalized generator. We determine this eigenvalue with the density-matrix renormalization group for stochastic systems. We calculate the variance of the current in the different phases, and at the phase transitions, of the totally asymmetric exclusion process. Our results can be described in the terms of a scaling ansatz that involves the dynamical exponent z . We also calculate the generating function of the dynamical activity (total number of configuration changes) near the absorbing-state transition of the contact process. Its scaling properties can be expressed in terms of known critical exponents. PMID:19391693

  10. Transition temperature to the superconducting phase of QCD at high baryon density

    SciTech Connect

    Brown, William E.; Liu, James T.; Ren, Hai-cang

    2000-09-01

    Recent interest in the study of color superconductivity has focused on the regime of high baryon density where perturbative QCD may be employed. Based on the dominant one-gluon-exchange interaction, both the transition temperature and zero temperature gap have been determined to leading order in the coupling g. While the leading non-BCS behavior T{sub C}{approx}{mu}g{sup -5}e{sup -{kappa}}{sup /g} is easily obtained, the pre-exponential factor has proved more difficult to evaluate. Focusing on the transition temperature, we present a perturbative derivation of this factor, exact to leading order in g. This approach is first motivated by the study of a toy model and involves working to second order in the perturbative expansion. We compare this result to the zero temperature gap. Additionally, we extend the analysis to the case of higher angular momentum for longitudinal and transverse quark pairing. (c) 2000 The American Physical Society.

  11. Possibility of charge density wave transition in a SrPt2Sb2 superconductor.

    PubMed

    Ibuka, Soshi; Imai, Motoharu

    2016-04-27

    The first-order transition at T(0) =  270 K for the platinum-based SrPt2Sb2 superconductor was investigated using x-ray diffraction and magnetic susceptibility measurements. When polycrystalline SrPt2Sb2 was cooled down through T(0), the structure was transformed from monoclinic to a modulated orthorhombic structure, and no magnetic order was formed, which illustrates the possibility of a charge density wave (CDW) transition at T(0). SrPt2Sb2 can thus be a new example to examine the interplay of CDW and superconductivity in addition to SrPt2As2, BaPt2As2, and LaPt2Si2. It is unique that the average structure of the low-temperature phase has higher symmetry than that of the high-temperature phase.

  12. How Well Can Modern Density Functionals Predict Internuclear Distances at Transition States?

    PubMed

    Xu, Xuefei; Alecu, I M; Truhlar, Donald G

    2011-06-14

    We introduce a new database called TSG48 containing 48 transition state geometrical data (in particular, internuclear distances in transition state structures) for 16 main group reactions. The 16 reactions are the 12 reactions in the previously published DBH24 database (which includes hydrogen transfer reactions, heavy-atom transfer reactions, nucleophilic substitution reactions, and association reactions plus one unimolecular isomerization) plus four H-transfer reactions in which a hydrogen atom is abstracted by the methyl or hydroperoxyl radical from the two different positions in methanol. The data in TSG48 include data for four reactions that have previously been treated at a very high level in the literature. These data are used to test and validate methods that are affordable for the entire test suite, and the most accurate of these methods is found to be the multilevel BMC-CCSD method. The data that constitute the TSG48 database are therefore taken to consist of these very high level calculations for the four reactions where they are available and BMC-CCSD calculations for the other 12 reactions. The TSG48 database is used to assess the performance of the eight Minnesota density functionals from the M05-M08 families and 26 other high-performance and popular density functionals for locating transition state geometries. For comparison, the MP2 and QCISD wave function methods have also been tested for transition state geometries. The MC3BB and MC3MPW doubly hybrid functionals and the M08-HX and M06-2X hybrid meta-GGAs are found to have the best performance of all of the density functionals tested. M08-HX is the most highly recommended functional due to the excellent performance for all five subsets of TSG48, as well as having a lower cost when compared to doubly hybrid functionals. The mean absolute errors in transition state internuclear distances associated with breaking and forming bonds as calculated by the B2PLYP, MP2, and B3LYP methods are respectively

  13. A study of high density bit transition requirements versus the effects on BCH error correcting coding

    NASA Technical Reports Server (NTRS)

    Ingels, F.; Schoggen, W. O.

    1981-01-01

    Several methods for increasing bit transition densities in a data stream are summarized, discussed in detail, and compared against constraints imposed by the 2 MHz data link of the space shuttle high rate multiplexer unit. These methods include use of alternate pulse code modulation waveforms, data stream modification by insertion, alternate bit inversion, differential encoding, error encoding, and use of bit scramblers. The psuedo-random cover sequence generator was chosen for application to the 2 MHz data link of the space shuttle high rate multiplexer unit. This method is fully analyzed and a design implementation proposed.

  14. Securing the Extremely Low-Densities of Low-Mass Planets Characterized by Transit Timing Variations

    NASA Astrophysics Data System (ADS)

    Ford, Eric B.

    2015-12-01

    Transit timing variations (TTVs) provide an excellent tool to characterize the masses and orbits of dozens of small planets, including many at orbital periods beyond the reach of both Doppler surveys and photoevaporation-induced atmospheric loss. Dynamical modeling of these systems has identified low-mass planets with surprisingly large radii and low densities (e.g., Kepler-79d, Jontof-Hutter et al. 2014; Kepler-51, Masuda 2014; Kepler-87c, Ofir et al. 2014). Additional low-density, low-mass planets will likely become public before ESS III (Jontof-Hutter et al. in prep). Collectively, these results suggest that very low density planets with masses of 2-6 MEarth are not uncommon in compact multiple planet systems. Some astronomers have questioned whether there could be an alternative interpretation of the TTV observations. Indeed, extraordinary claims require extraordinary evidence. While the physics of TTVs is rock solid, the statistical analysis of Kepler observations can be challenging, due to the complex interactions between model parameters and high-dimensional parameter spaces that must be explored. We summarize recent advances in computational statistics that enable robust characterization of planetary systems using TTVs. We present updated analyses of a few particularly interesting systems and discuss the implications for the robustness of extremely low densities for low-mass planets. Such planets pose an interesting challenge for planet formation theory and are motivating detailed theoretical studies (e.g., Lee & Chiang 2015 and associated ESS III abstracts).

  15. A Simple Method for Finding Explicit Analytic Transition Densities of Diffusion Processes with General Diploid Selection

    PubMed Central

    Song, Yun S.; Steinrücken, Matthias

    2012-01-01

    The transition density function of the Wright–Fisher diffusion describes the evolution of population-wide allele frequencies over time. This function has important practical applications in population genetics, but finding an explicit formula under a general diploid selection model has remained a difficult open problem. In this article, we develop a new computational method to tackle this classic problem. Specifically, our method explicitly finds the eigenvalues and eigenfunctions of the diffusion generator associated with the Wright–Fisher diffusion with recurrent mutation and arbitrary diploid selection, thus allowing one to obtain an accurate spectral representation of the transition density function. Simplicity is one of the appealing features of our approach. Although our derivation involves somewhat advanced mathematical concepts, the resulting algorithm is quite simple and efficient, only involving standard linear algebra. Furthermore, unlike previous approaches based on perturbation, which is applicable only when the population-scaled selection coefficient is small, our method is nonperturbative and is valid for a broad range of parameter values. As a by-product of our work, we obtain the rate of convergence to the stationary distribution under mutation–selection balance. PMID:22209899

  16. Stable nonequilibrium probability densities and phase transitions for mean-field models in the thermodynamic limit

    SciTech Connect

    Bonilla, L.L.

    1987-02-01

    A nonlinear Fokker-Planck equation is derived to describe the cooperative behavior of general stochastic systems interacting via mean-field couplings, in the limit of a infinite number of such systems. Disordered systems are also considered. In the weak-noise limit; a general result yields the possibility of having bifurcations from stationary solutions of the nonlinear Fokker-Planck equation into stable time-dependent solutions. The latter are interpreted as nonequilibrium probability distributions (states), and the bifurcations to them as nonequilibrium phase transitions. In the thermodynamic limit, results for three models are given for illustrative purposes. A model of self-synchronization of nonlinear oscillators presents a Hopf bifurcation to a time-periodic probability density, which can be analyzed for any value of the noise. The effects of disorder are illustrated by a simplified version of the Sompolinsky-Zippelius model of spin-glasses. Finally, results for the Fukuyama-Lee-Fisher model of charge-density waves are given. A singular perturbation analysis shows that the depinning transition is a bifurcation problem modified by the disorder noise due to impurities. Far from the bifurcation point, the CDW is either pinned or free, obeying (to leading order) the Gruener-Zawadowki-Chaikin equation. Near the bifurcation, the disorder noise drastically modifies the pattern, giving a quenched average of the CDW current which is constant. Critical exponents are found to depend on the noise, and they are larger than Fisher's values for the two probability distributions considered.

  17. Tubulin cofactor B regulates microtubule densities during microglia transition to the reactive states

    SciTech Connect

    Fanarraga, M.L.

    2009-02-01

    Microglia are highly dynamic cells of the CNS that continuously survey the welfare of the neural parenchyma and play key roles modulating neurogenesis and neuronal cell death. In response to injury or pathogen invasion parenchymal microglia transforms into a more active cell that proliferates, migrates and behaves as a macrophage. The acquisition of these extra skills implicates enormous modifications of the microtubule and actin cytoskeletons. Here we show that tubulin cofactor B (TBCB), which has been found to contribute to various aspects of microtubule dynamics in vivo, is also implicated in microglial cytoskeletal changes. We find that TBCB is upregulated in post-lesion reactive parenchymal microglia/macrophages, in interferon treated BV-2 microglial cells, and in neonate amoeboid microglia where the microtubule densities are remarkably low. Our data demonstrate that upon TBCB downregulation both, after microglia differentiation to the ramified phenotype in vivo and in vitro, or after TBCB gene silencing, microtubule densities are restored in these cells. Taken together these observations support the view that TBCB functions as a microtubule density regulator in microglia during activation, and provide an insight into the understanding of the complex mechanisms controlling microtubule reorganization during microglial transition between the amoeboid, ramified, and reactive phenotypes.

  18. Effects of dynamic heterogeneity and density scaling of molecular dynamics on the relationship among thermodynamic coefficients at the glass transition

    SciTech Connect

    Koperwas, K. Grzybowski, A.; Grzybowska, K.; Wojnarowska, Z.; Paluch, M.

    2015-07-14

    In this paper, we define and experimentally verify thermodynamic characteristics of the liquid-glass transition, taking into account a kinetic origin of the process. Using the density scaling law and the four-point measure of the dynamic heterogeneity of molecular dynamics of glass forming liquids, we investigate contributions of enthalpy, temperature, and density fluctuations to spatially heterogeneous molecular dynamics at the liquid-glass transition, finding an equation for the pressure coefficient of the glass transition temperature, dTg/dp. This equation combined with our previous formula for dTg/dp, derived solely from the density scaling criterion, implies a relationship among thermodynamic coefficients at Tg. Since this relationship and both the equations for dTg/dp are very well validated using experimental data at Tg, they are promising alternatives to the classical Prigogine-Defay ratio and both the Ehrenfest equations in case of the liquid-glass transition.

  19. Two Distinct Synchronization Processes in the Transition to Sleep: A High-Density Electroencephalographic Study

    PubMed Central

    Siclari, Francesca; Bernardi, Giulio; Riedner, Brady A.; LaRocque, Joshua J.; Benca, Ruth M.; Tononi, Giulio

    2014-01-01

    Objectives: To assess how the characteristics of slow waves and spindles change in the falling-asleep process. Design: Participants undergoing overnight high-density electroencephalographic recordings were awakened at 15- to 30-min intervals. One hundred forty-one falling-asleep periods were analyzed at the scalp and source level. Setting: Sleep laboratory. Participants: Six healthy participants. Interventions: Serial awakenings. Results: The number and amplitude of slow waves followed two dissociated, intersecting courses during the transition to sleep: slow wave number increased slowly at the beginning and rapidly at the end of the falling-asleep period, whereas amplitude at first increased rapidly and then decreased linearly. Most slow waves occurring early in the transition to sleep had a large amplitude, a steep slope, involved broad regions of the cortex, predominated over frontomedial regions, and preferentially originated from the sensorimotor and the posteromedial parietal cortex. Most slow waves occurring later had a smaller amplitude and slope, involved more circumscribed parts of the cortex, and had more evenly distributed origins. Spindles were initially sparse, fast, and involved few cortical regions, then became more numerous and slower, and involved more areas. Conclusions: Our results provide evidence for two types of slow waves, which follow dissociated temporal courses in the transition to sleep and have distinct cortical origins and distributions. We hypothesize that these two types of slow waves result from two distinct synchronization processes: (1) a “bottom-up,” subcorticocortical, arousal system-dependent process that predominates in the early phase and leads to type I slow waves, and (2) a “horizontal,” corticocortical synchronization process that predominates in the late phase and leads to type II slow waves. The dissociation between these two synchronization processes in time and space suggests that they may be differentially

  20. New density functional approach for solid-liquid-vapor transitions in pure materials.

    PubMed

    Kocher, Gabriel; Provatas, Nikolas

    2015-04-17

    A new phase field crystal (PFC) type theory is presented, which accounts for the full spectrum of solid-liquid-vapor phase transitions within the framework of a single density order parameter. Its equilibrium properties show the most quantitative features to date in PFC modeling of pure substances, and full consistency with thermodynamics in pressure-volume-temperature space is demonstrated. A method to control either the volume or the pressure of the system is also introduced. Nonequilibrium simulations show that 2- and 3-phase growth of solid, vapor, and liquid can be achieved, while our formalism also allows for a full range of pressure-induced transformations. This model opens up a new window for the study of pressure driven interactions of condensed phases with vapor, an experimentally relevant paradigm previously missing from phase field crystal theories.

  1. Quasiparticle bands and structural phase transition of iron from Gutzwiller density-functional theory

    NASA Astrophysics Data System (ADS)

    Schickling, Tobias; Bünemann, Jörg; Gebhard, Florian; Boeri, Lilia

    2016-05-01

    We use the Gutzwiller density-functional theory to calculate ground-state properties and band structures of iron in its body-centered-cubic (bcc) and hexagonal-close-packed (hcp) phases. For a Hubbard interaction U =9 eV and Hund's-rule coupling J =0.54 eV , we reproduce the lattice parameter, magnetic moment, and bulk modulus of bcc iron. For these parameters, bcc is the ground-state lattice structure at ambient pressure up to a pressure of pc=41 GPa where a transition to the nonmagnetic hcp structure is predicted, in qualitative agreement with experiment (pcexp=10 ,...,15 GPa ) . The calculated band structure for bcc iron is in good agreement with ARPES measurements. The agreement improves when we perturbatively include the spin-orbit coupling.

  2. Peierls potential of screw dislocations in bcc transition metals: Predictions from density functional theory

    SciTech Connect

    Weinberger, Christopher R.; Tucker, Garritt J.; Foiles, Stephen M.

    2013-02-01

    It is well known that screw dislocation motion dominates the plastic deformation in body-centered-cubic metals at low temperatures. The nature of the nonplanar structure of screw dislocations gives rise to high lattice friction, which results in strong temperature and strain rate dependence of plastic flow. Thus the nature of the Peierls potential, which is responsible for the high lattice resistance, is an important physical property of the material. However, current empirical potentials give a complicated picture of the Peierls potential. Here, we investigate the nature of the Peierls potential using density functional theory in the bcc transition metals. The results show that the shape of the Peierls potential is sinusoidal for every material investigated. Furthermore, we show that the magnitude of the potential scales strongly with the energy per unit length of the screw dislocation in the material.

  3. New density functional approach for solid-liquid-vapor transitions in pure materials.

    PubMed

    Kocher, Gabriel; Provatas, Nikolas

    2015-04-17

    A new phase field crystal (PFC) type theory is presented, which accounts for the full spectrum of solid-liquid-vapor phase transitions within the framework of a single density order parameter. Its equilibrium properties show the most quantitative features to date in PFC modeling of pure substances, and full consistency with thermodynamics in pressure-volume-temperature space is demonstrated. A method to control either the volume or the pressure of the system is also introduced. Nonequilibrium simulations show that 2- and 3-phase growth of solid, vapor, and liquid can be achieved, while our formalism also allows for a full range of pressure-induced transformations. This model opens up a new window for the study of pressure driven interactions of condensed phases with vapor, an experimentally relevant paradigm previously missing from phase field crystal theories. PMID:25933321

  4. Density functional studies of functionalized graphitic materials with late transition metals for Oxygen Reduction Reactions.

    PubMed

    Calle-Vallejo, Federico; Martínez, José Ignacio; Rossmeisl, Jan

    2011-09-14

    Low-temperature fuel cells are appealing alternatives to the conventional internal combustion engines for transportation applications. However, in order for them to be commercially viable, effective, stable and low-cost electrocatalysts are needed for the Oxygen Reduction Reaction (ORR) at the cathode. In this contribution, on the basis of Density Functional Theory (DFT) calculations, we show that graphitic materials with active sites composed of 4 nitrogen atoms and transition metal atoms belonging to groups 7 to 9 in the periodic table are active towards ORR, and also towards Oxygen Evolution Reaction (OER). Spin analyses suggest that the oxidation state of those elements in the active sites should in general be +2. Moreover, our results verify that the adsorption behavior of transition metals is not intrinsic, since it can be severely altered by changes in the local geometry of the active site, the chemical nature of the nearest neighbors, and the oxidation states. Nonetheless, we find that these catalysts trend-wise behave as oxides and that their catalytic activity is limited by exactly the same universal scaling relations. PMID:21796295

  5. Multiple charge density wave transitions in the antiferromagnets R NiC2 (R =Gd ,Tb)

    NASA Astrophysics Data System (ADS)

    Shimomura, S.; Hayashi, C.; Hanasaki, N.; Ohnuma, K.; Kobayashi, Y.; Nakao, H.; Mizumaki, M.; Onodera, H.

    2016-04-01

    X-ray scattering and electrical resistivity measurements were performed on GdNiC2 and TbNiC2. We found a set of satellite peaks characterized by q1=(0.5 ,η ,0 ) below T1, at which the resistivity shows a sharp inflection, suggesting the charge density wave (CDW) formation. The value of η decreases with decreasing temperature below T1, and then a transition to a commensurate phase with q1 C=(0.5 ,0.5 ,0 ) takes place. The diffuse scattering observed above T1 indicates the presence of soft phonon modes associated with CDW instabilities at q1 and q2=(0.5 ,0.5 ,0.5 ) . The long-range order given by q2 is developed in addition to that given by q1 C in TbNiC2, while the short-range correlation with q2 persists even at 6 K in GdNiC2. The amplitude of the q1 C lattice modulation is anomalously reduced below an antiferromagnetic transition temperature TN in GdNiC2. In contrast, the q2 order vanishes below TN in TbNiC2. We demonstrate that R NiC2 (R = rare earth) compounds exhibit similarities with respect to their CDW phenomena, and discuss the effects of magnetic transitions on CDWs. We offer a possible displacement pattern of the modulated structure characterized by q1 C and q2 in terms of frustration.

  6. Impacts of public transit improvements on ridership, and implications for physical activity, in a low-density Canadian city

    PubMed Central

    Collins, Patricia A.; Agarwal, Ajay

    2015-01-01

    Public transit ridership offers valuable opportunities for modest amounts of daily physical activity (PA). Transit is a more feasible option for most Canadian commuters who live too far from work to walk or cycle, yet public transit usage in midsized Canadian cities has historically remained low due to inefficient transit service. The objectives of this longitudinal study were threefold: to assess whether the introduction of express transit service in the low-density city of Kingston, Ontario, has translated to greater transit use among a targeted employee group; to document the characteristics of those employees that have shifted to transit; and to examine the PA levels of employees using transit compared to other commute modes. An online survey was administered in October 2013 and October 2014 to all non-student employees at Queen's University. 1356 employees completed the survey in 2013, and 1123 in 2014; 656 of these employees completed the survey both years, constituting our longitudinal sample. Year-round transit ridership increased from 5.5% in 2013 to 8.5% in 2014 (p < 0.001). Employees who shifted to transit had fewer household-level opportunities to drive to work and more positive attitudes toward transit. Transit commuters accrued an average of 80 minutes/week of commute-related PA, and 50 minutes/week more total PA than those that commuted entirely passively. Kingston Transit's express service has stimulated an increase in transit ridership among one of their target employers, Queen's University. The findings from this study suggest that shifting to transit from entirely passive commuting can generate higher overall PA levels. PMID:26844163

  7. Impacts of public transit improvements on ridership, and implications for physical activity, in a low-density Canadian city.

    PubMed

    Collins, Patricia A; Agarwal, Ajay

    2015-01-01

    Public transit ridership offers valuable opportunities for modest amounts of daily physical activity (PA). Transit is a more feasible option for most Canadian commuters who live too far from work to walk or cycle, yet public transit usage in midsized Canadian cities has historically remained low due to inefficient transit service. The objectives of this longitudinal study were threefold: to assess whether the introduction of express transit service in the low-density city of Kingston, Ontario, has translated to greater transit use among a targeted employee group; to document the characteristics of those employees that have shifted to transit; and to examine the PA levels of employees using transit compared to other commute modes. An online survey was administered in October 2013 and October 2014 to all non-student employees at Queen's University. 1356 employees completed the survey in 2013, and 1123 in 2014; 656 of these employees completed the survey both years, constituting our longitudinal sample. Year-round transit ridership increased from 5.5% in 2013 to 8.5% in 2014 (p < 0.001). Employees who shifted to transit had fewer household-level opportunities to drive to work and more positive attitudes toward transit. Transit commuters accrued an average of 80 minutes/week of commute-related PA, and 50 minutes/week more total PA than those that commuted entirely passively. Kingston Transit's express service has stimulated an increase in transit ridership among one of their target employers, Queen's University. The findings from this study suggest that shifting to transit from entirely passive commuting can generate higher overall PA levels. PMID:26844163

  8. Superfluid density in He II near the lambda transition: First principles theory

    NASA Astrophysics Data System (ADS)

    Jackson, H. W.

    2015-03-01

    A first principles theory of the λ transition in liquid 4He was introduced in a recent paper [H. W. Jackson, J. Low Temp. Phys. 155, 1 (2009)]. In that theory critical fluctuations consisting of isothermal fourth sound waves are treated with quantum statistical mechanics methods in deriving formulas for constant volume conditions for specific heat, correlation length, equal time pair correlation function, and isothermal compressibility. To leading order terms in (Tλ-T) the theory yields exact results α‧=0 and ν‧=2/3 for critical exponents at constant volume. A follow-up study in the present paper demonstrates by a least squares fit that a logarithmic function accurately describes the specific heat at svp when (Tλ-T) is between 10-9 K and 10-5 K. This logarithmic divergent behavior conflicts with previous analyses of experimental data and predictions of renormalization group theory that constant pressure specific heat is finite at Tλ, but Is thermodynamically consistent with logarithmic asymptotic behavior of specific heat at constant volume predicted in the new theory. The first principles theory is extended in this paper to derive formulas for superfluid density and for a relation between superfluid density and correlation length in He II near Tλ. Numerical results based on these formulas are in good agreement with experimental data produced by second sound measurements.

  9. Densities and eccentricities of 139 Kepler planets from transit time variations

    SciTech Connect

    Hadden, Sam; Lithwick, Yoram

    2014-05-20

    We extract densities and eccentricities of 139 sub-Jovian planets by analyzing transit time variations (TTVs) obtained by the Kepler mission through Quarter 12. We partially circumvent the degeneracies that plague TTV inversion with the help of an analytical formula for the TTV. From the observed TTV phases, we find that most of these planets have eccentricities of the order of a few percent. More precisely, the rms eccentricity is 0.018{sub −0.004}{sup +0.005}, and planets smaller than 2.5 R {sub ⊕} are around twice as eccentric as those bigger than 2.5 R {sub ⊕}. We also find a best-fit density-radius relationship ρ ≈ 3 g cm{sup –3} × (R/3 R {sub ⊕}){sup –2.3} for the 56 planets that likely have small eccentricity and hence small statistical correction to their masses. Many planets larger than 2.5 R {sub ⊕} are less dense than water, implying that their radii are largely set by a massive hydrogen atmosphere.

  10. Density slope of the nuclear symmetry energy from the neutron skin thickness of heavy nuclei

    SciTech Connect

    Chen Liewen; Ko Che Ming; Xu Jun; Li Baoan

    2010-08-15

    Expressing explicitly the parameters of the standard Skyrme interaction in terms of the macroscopic properties of asymmetric nuclear matter, we show in the Skyrme-Hartree-Fock approach that unambiguous correlations exist between observables of finite nuclei and nuclear matter properties. We find that existing data on neutron skin thickness {Delta}r{sub np} of Sn isotopes give an important constraint on the symmetry energy E{sub sym}({rho}{sub 0}) and its density slope L at saturation density {rho}{sub 0}. Combining these constraints with those from recent analyses of isospin diffusion and the double neutron/proton ratio in heavy-ion collisions at intermediate energies leads to a more stringent limit on L approximately independent of E{sub sym}({rho}{sub 0}). The implication of these new constraints on the {Delta}r{sub np} of {sup 208}Pb as well as the core-crust transition density and pressure in neutron stars is discussed.

  11. Assessment of density functional theory for iron(II) molecules across the spin-crossover transition

    NASA Astrophysics Data System (ADS)

    Droghetti, A.; Alfè, D.; Sanvito, S.

    2012-09-01

    Octahedral Fe2+ molecules are particularly interesting as they often exhibit a spin-crossover transition. In spite of the many efforts aimed at assessing the performances of density functional theory for such systems, an exchange-correlation functional able to account accurately for the energetic of the various possible spin-states has not been identified yet. Here, we critically discuss the issues related to the theoretical description of this class of molecules from first principles. In particular, we present a comparison between different density functionals for four ions, namely, [Fe(H2O)6]2+, [Fe(NH3)6]2+, [Fe(NCH)6]2+, and [Fe(CO)6]2+. These are characterized by different ligand-field splittings and ground state spin multiplicities. Since no experimental data are available for the gas phase, the density functional theory results are benchmarked against those obtained with diffusion Monte Carlo, one of the most accurate methods available to compute ground state total energies of quantum systems. On the one hand, we show that most of the functionals considered provide a good description of the geometry and of the shape of the potential energy surfaces. On the other hand, the same functionals fail badly in predicting the energy differences between the various spin states. In the case of [Fe(H2O)6]2+, [Fe(NH3)6]2+, [Fe(NCH)6]2+, this failure is related to the drastic underestimation of the exchange energy. Therefore, quite accurate results can be achieved with hybrid functionals including about 50% of Hartree-Fock exchange. In contrast, in the case of [Fe(CO)6]2+, the failure is likely to be caused by the multiconfigurational character of the ground state wave-function and no suitable exchange and correlation functional has been identified.

  12. Investigation of the energy-averaged double transition density of isoscalar monopole excitations in medium-heavy mass spherical nuclei

    NASA Astrophysics Data System (ADS)

    Gorelik, M. L.; Shlomo, S.; Tulupov, B. A.; Urin, M. H.

    2016-11-01

    The particle-hole dispersive optical model, developed recently, is applied to study properties of high-energy isoscalar monopole excitations in medium-heavy mass spherical nuclei. The energy-averaged strength functions of the isoscalar giant monopole resonance and its overtone in 208Pb are analyzed. In particular, we analyze the energy-averaged isoscalar monopole double transition density, the key quantity in the description of the hadron-nucleus inelastic scattering, and studied the validity of the factorization approximation using semi classical and microscopic one body transition densities, respectively, in calculating the cross sections for the excitation of isoscalar giant resonances by inelastic alpha scattering.

  13. Unconventional Charge-Density-Wave Transition in Monolayer 1T-TiSe2.

    PubMed

    Sugawara, Katsuaki; Nakata, Yuki; Shimizu, Ryota; Han, Patrick; Hitosugi, Taro; Sato, Takafumi; Takahashi, Takashi

    2016-01-26

    Reducing the dimension in materials sometimes leads to unexpected discovery of exotic and/or pronounced physical properties such as quantum Hall effect in graphene and high-temperature superconductivity in iron-chalcogenide atomically thin films. Transition-metal dichalcogenides (TMDs) provide a fertile ground for studying the interplay between dimensionality and electronic properties, since they exhibit a variety of electronic phases like semiconducting, superconducting, and charge-density-wave (CDW) states. Among TMDs, bulk 1T-TiSe2 has been a target of intensive studies due to its unusual CDW properties with the periodic lattice distortions characterized by the three-dimensional (3D) commensurate wave vector. Clarifying the ground states of its two-dimensional (2D) counterpart is of great importance not only to pin down the origin of CDW, but also to find unconventional physical properties characteristic of atomic-layer materials. Here, we show the first experimental evidence for the realization of 2D CDW phase without Fermi-surface nesting in monolayer 1T-TiSe2. Our angle-resolved photoemission spectroscopy (ARPES) signifies an electron pocket at the Brillouin-zone corner above the CDW-transition temperature (TCDW ∼ 200 K), while, below TCDW, an additional electron pocket and replica bands appear at the Brillouin-zone center and corner, respectively, due to the back-folding of bands by the 2 × 2 superstructure potential. Similarity in the spectral signatures to bulk 1T-TiSe2 implies a common driving force of CDW, i.e., exciton condensation, whereas the larger energy gap below TCDW in monolayer 1T-TiSe2 suggests enhancement of electron-hole coupling upon reducing dimensionality. The present result lays the foundation for the electronic-structure engineering based with atomic-layer TMDs.

  14. Gravitational Effects on Flow Instability and Transition in Low Density Jets

    NASA Technical Reports Server (NTRS)

    Agrawal A. K.; Parthasarathy, K.; Pasumarthi, K.; Griffin, D. W.

    2000-01-01

    Recent experiments have shown that low-density gas jets injected into a high-density ambient gas undergo an instability mode, leading to highly-periodic oscillations in the flow-field for certain conditions. The transition from laminar to turbulent flow in these jets is abrupt, without the gradual change in scales. Even the fine scale turbulent structure repeats itself with extreme regularity from cycle to cycle. Similar observations were obtained in buoyancy-dominated and momentum-dominated jets characterized by the Richardson numbers, Ri = [gD(rho(sub a)-rho(sub j))/rho(sub j)U(sub j)(exp 2) ] where g is the gravitational acceleration, D is the jet diameter, rho(sub a) and rho(sub a) are, respectively, the free-stream and jet densities, and U(sub j) is the mean jet exit velocity. At high Richardson numbers, the instability is presumably caused by buoyancy since the flow-oscillation frequency (f) or the Strouhal number, St = [fD/U(sub j)] scales with Ri. In momentum-dominated jets, however, the Strouhal number of the oscillating flow is relatively independent of the Ri. In this case, a local absolute instability is predicted in the potential core of low-density jets with S [= rho(sub j)/rho(sub a)] < 0.7, which agrees qualitatively with experiments. Although the instability in gas jets of high Richardson numbers is attributed to buoyancy, direct physical evidence has not been acquired in experiments. If the instability is indeed caused by buoyancy, the near-field flow structure of the jet will change significantly when the buoyancy is removed, for example, in the microgravity environment. Thus, quantitative data on the spatial and temporal evolutions of the instability, length and time scale of the oscillating mode and its effects on the mean flow and breakdown of the potential core are needed in normal and microgravity to delineate gravitational effects in buoyant jets. In momentum dominated low-density jets, the instability is speculated to originate in the

  15. Density functional theory study of CO2 capture with transition metal oxides and hydroxides

    NASA Astrophysics Data System (ADS)

    Zhang, Bo; Duan, Yuhua; Johnson, Karl

    2012-02-01

    We have used density functional theory (DFT) employing several different exchange-correlation functionals (PW91, PBE, PBEsol, TPSS, and revTPSS) coupled with lattice dynamics calculations to compute the thermodynamics of CO2 absorption/desorption reactions for selected transition metal oxides, (TMO), and hydroxides, TM(OH)2, where TM = Mn, Ni, Zn, and Cd. The van't Hoff plots, which describe the reaction equilibrium as a function of the partial pressures of CO2 and H2O as well as temperature, were computed from DFT total energies, complemented by the free energy contribution of solids and gases from lattice dynamics and statistical mechanics, respectively. We find that the PBEsol functional calculations are generally in better agreement with experimental phase equilibrium data compared with the other functionals we tested. In contrast, the formation enthalpies of the compounds are better computed with the TPSS and revTPSS functionals. The PBEsol functional gives better equilibrium properties due to a partial cancellation of errors in the enthalpies of formation. We have identified all CO2 capture reactions that lie on the Gibbs free energy convex hull as a function of temperature and the partial pressures of CO2 and H2O for all TMO and TM(OH)2 systems studied here.

  16. Transition Densities and Sample Frequency Spectra of Diffusion Processes with Selection and Variable Population Size

    PubMed Central

    Živković, Daniel; Steinrücken, Matthias; Song, Yun S.; Stephan, Wolfgang

    2015-01-01

    Advances in empirical population genetics have made apparent the need for models that simultaneously account for selection and demography. To address this need, we here study the Wright–Fisher diffusion under selection and variable effective population size. In the case of genic selection and piecewise-constant effective population sizes, we obtain the transition density by extending a recently developed method for computing an accurate spectral representation for a constant population size. Utilizing this extension, we show how to compute the sample frequency spectrum in the presence of genic selection and an arbitrary number of instantaneous changes in the effective population size. We also develop an alternate, efficient algorithm for computing the sample frequency spectrum using a moment-based approach. We apply these methods to answer the following questions: If neutrality is incorrectly assumed when there is selection, what effects does it have on demographic parameter estimation? Can the impact of negative selection be observed in populations that undergo strong exponential growth? PMID:25873633

  17. Linking high-pressure structure and density of albite liquid near the glass transition

    NASA Astrophysics Data System (ADS)

    Gaudio, Sarah J.; Lesher, Charles E.; Maekawa, Hideki; Sen, Sabyasachi

    2015-05-01

    The pressure-induced densification of NaAlSi3O8 liquid is determined following annealing immediately above the glass transition and upon quenching from superliquidus temperatures. High-field 27Al magic-angle-spinning NMR spectroscopy is used to investigate the corresponding changes in Al coordination environment that accompany the densification. We show that samples synthesized by quenching from superliquidus temperatures record lower fictive pressures (Pf) than annealed samples at the same nominal load and have lower recovered densities and average Al coordination number. Accounting for differences in Pf brings melt-quench and annealed samples into excellent agreement. The proportion of [5]Al increases from ∼3% to 29% and [6]Al from 0% to 8% between 1.8 and 7.2 GPa. The production of high-coordinated Al ([5]Al + [6]Al) with pressure is most dramatic above 3 GPa. Changes in network topology and structural disorder as revealed by the high-field 27Al NMR spectra provide new insights into the structural mechanisms of densification of the albite liquid. We posit that it is an overall weakening of the network structure on compression that is largely responsible for the anomalous pressure dependence of the transport properties observed for this liquid below ∼5 GPa.

  18. AC-field-induced quantum phase transitions in density of states

    NASA Astrophysics Data System (ADS)

    Yang, Kai-Hua; Liu, Kai-Di; Wang, Huai-Yu; Qin, Chang-Dong

    2016-02-01

    We investigate the joint effects of the intralead electron interaction and an external alternating gate voltage on the time-averaged local density of states (DOSs) of a quantum dot coupled to two Luttinger-liquid leads in the Kondo regime. A rich dependence of the DOSs on the driving amplitude and intralead interaction is demonstrated. We show that the feature is quite different for different interaction strengths in the presence of the ac field. It is shown that the photon-assisted transport processes cause an additional splitting of the Kondo peak or dip, which exhibits photon-assisted single-channel (1CK) or two-channel Kondo (2CK) physics behavior. The phase transition between photon-assisted 1CK and 2CK physics occurs when the interaction strength is moderately strong. The inelastic channels associated with photon-assisted electron tunneling can dominate electron transport for weak interaction when the ac amplitude is greater than the frequency by one order of magnitude. In the limit of strong interaction the DOSs scale as a power-law behavior which is strongly affected by the ac field.

  19. Phase Transition in Postsynaptic Densities Underlies Formation of Synaptic Complexes and Synaptic Plasticity.

    PubMed

    Zeng, Menglong; Shang, Yuan; Araki, Yoichi; Guo, Tingfeng; Huganir, Richard L; Zhang, Mingjie

    2016-08-25

    Postsynaptic densities (PSDs) are membrane semi-enclosed, submicron protein-enriched cellular compartments beneath postsynaptic membranes, which constantly exchange their components with bulk aqueous cytoplasm in synaptic spines. Formation and activity-dependent modulation of PSDs is considered as one of the most basic molecular events governing synaptic plasticity in the nervous system. In this study, we discover that SynGAP, one of the most abundant PSD proteins and a Ras/Rap GTPase activator, forms a homo-trimer and binds to multiple copies of PSD-95. Binding of SynGAP to PSD-95 induces phase separation of the complex, forming highly concentrated liquid-like droplets reminiscent of the PSD. The multivalent nature of the SynGAP/PSD-95 complex is critical for the phase separation to occur and for proper activity-dependent SynGAP dispersions from the PSD. In addition to revealing a dynamic anchoring mechanism of SynGAP at the PSD, our results also suggest a model for phase-transition-mediated formation of PSD. PMID:27565345

  20. Freeze-out temperature and density in heavy-ion collisions at liquid-gas phase transition

    SciTech Connect

    Shlomo, Shalom

    2010-08-04

    The study of properties of hot nuclei and the search for liquid-gas phase transition in nuclei have been the subjects of many investigations in recent decades. We present a short and limited review of the theoretical and experimental status of determining the temperature and density of the disassembling nucleus from ratios of the yields of emitted fragments.

  1. Circulation, density distribution and neap-spring transitions in the Columbia River Estuary

    NASA Astrophysics Data System (ADS)

    Jay, David A.; Dungan Smith, J.

    This paper has two purposes. The first is to use tidal-monthly variations in the density and velocity fields and the salt and water transports as key to understanding the circulation of the Columbia River Estuary and other river estuaries. The Columbia River Estuary is a good natural laboratory in this regard, because the flushing time of the system (a few days) is short relative to the tidal month during all seasons. This allows the occurrence of distinct transitions from a strongly to a weakly stratified water column (and back) during the tidal month. Furthermore, because atmospheric processes are secondary to riverflow and tidal influence in determining the circulation, most of the energy in circulatory phenomena is confined to distinct tidal, tidal-monthly and seasonal frequency bands. Observations of salt transport and neap-spring transitions reported herein should provide important constraints on future theoretical studies of estuarine circulation. The second purpose is to describe the circulation and density field of the Columbia River Estuary as background for understanding the geologic and biological investigations discussed in other papers in this volume. Previous investigations have focused on seasonal variations in riverflow as governing the turbidity maximum and biological productivity. Studies reported in this volume show that tidal monthly variations in circulatory processes are of comparable importance. With regard to the velocity field, the influence of stratification causes the tidal flow to show the largest vertical variations in phase and amplitude in the lower estuary. The vertical distribution of the mean current is controlled by the ebb-flood asymmetry in the time-dependent flow, vertical mixing processes, the baroclinic pressure gradient, and interaction of the flow with topography. Net upstream bottom flow is weak or absent during periods of weak stratification; it is substantially only when the system is highly stratified. Net upstream

  2. On the role of the edge density profile for the L-H transition power threshold in ASDEX Upgrade

    NASA Astrophysics Data System (ADS)

    Shao, L. M.; Wolfrum, E.; Ryter, F.; Birkenmeier, G.; Laggner, F. M.; Viezzer, E.; Fischer, R.; Willensdorfer, M.; Kurzan, B.; Lunt, T.; the ASDEX Upgrade Team

    2016-02-01

    The L-H transition power threshold ({{P}\\text{L-\\text{H}}} ) in full tungsten (W) wall discharges is lower by 25% compared to those with graphite (C) mix tungsten walls in ASDEX Upgrade (Ryter et al 2013 Nucl. Fusion 53 113003). The lower power threshold in the full tungsten wall discharges has been found to correlate with higher edge density as well as steeper edge density gradient. An estimate of the minimum in the neoclassical radial electric field well inside the separatrix yields a constant value for all analyzed L-H transitions at fixed toroidal magnetic field ({{B}\\text{T}} ). The decrease of the threshold power is explained by the steeper edge density gradient in the discharges with full tungsten wall.

  3. Phonon density of states of Fe2O3 across high-pressure structural and electronic transitions

    SciTech Connect

    Lin, Jung-Fu; Tse, John S.; Alp, Esen E.; Zhao, Jiyong; Lerche, Michael; Sturhahn, Wolfgang; Xiao, Yuming; Chow, Paul

    2011-08-24

    High-pressure phonon density of states (PDOS) of Fe₂O₃ across structural and electronic transitions has been investigated by nuclear resonant inelastic x-ray scattering (NRIXS) and first-principles calculations together with synchrotron Mössbauer, x-ray diffraction, and x-ray emission spectroscopies. Drastic changes in elastic, thermodynamic, and vibrational properties of Fe₂O₃ occur across the Rh₂O₃(II)-type structural transition at 40–50 GPa, whereas the Mott insulator-metal transition occurring after the structural transition only causes nominal changes in the properties of the Fe₂O₃. The observed anomalous mode-softening behavior of the elastic constants is associated with the structural transition at 40–50 GPa, leading to substantial changes in the Debye-like part of the PDOS in the terahertz acoustic phonons. Our experimental and theoretical studies provide new insights into the effects of the structural and electronic transitions in the transition-metal oxide (TMO) compounds.

  4. Transport properties and metal-insulator transition in oxygen deficient LaNiO3: a density functional theory study

    NASA Astrophysics Data System (ADS)

    Misra, D.; Kundu, T. K.

    2016-09-01

    Density functional theory with appropriate functional has been employed to investigate the metal to insulator transition in oxygen deficient LaNiO3-x (x = 0.0, 0.25, 0.5, 1.0) compounds. While the metallic nature of LaNiO3 is characterized by the low temperature Fermi liquid behavior of resistivity and a finite density of states at the Fermi level, the density of states and the transport properties clearly identify LaNiO2.75 as a semiconductor, and LaNiO2.5 as an insulator, which is followed by another insulator to semiconductor transition with further increase of x to ‘1’ in LaNiO2. This oxygen vacancy controlled metal to insulator transition is explained on the basis of non-adiabatic polaronic transport. From the covalency metric calculation of the chemical bonding and the Bader charge transfer analysis, this metal to insulator transition is attributed to the enhanced covalent part in the chemical bonding and reduced charge transfer from Ni to O atoms in LaNiO3-x compounds.

  5. Transport properties and metal–insulator transition in oxygen deficient LaNiO3: a density functional theory study

    NASA Astrophysics Data System (ADS)

    Misra, D.; Kundu, T. K.

    2016-09-01

    Density functional theory with appropriate functional has been employed to investigate the metal to insulator transition in oxygen deficient LaNiO3–x (x = 0.0, 0.25, 0.5, 1.0) compounds. While the metallic nature of LaNiO3 is characterized by the low temperature Fermi liquid behavior of resistivity and a finite density of states at the Fermi level, the density of states and the transport properties clearly identify LaNiO2.75 as a semiconductor, and LaNiO2.5 as an insulator, which is followed by another insulator to semiconductor transition with further increase of x to ‘1’ in LaNiO2. This oxygen vacancy controlled metal to insulator transition is explained on the basis of non-adiabatic polaronic transport. From the covalency metric calculation of the chemical bonding and the Bader charge transfer analysis, this metal to insulator transition is attributed to the enhanced covalent part in the chemical bonding and reduced charge transfer from Ni to O atoms in LaNiO3–x compounds.

  6. Secure Mass Measurements from Transit Timing: 10 Kepler Exoplanets between 3 and 8 M⊕ with Diverse Densities and Incident Fluxes

    NASA Astrophysics Data System (ADS)

    Jontof-Hutter, Daniel; Ford, Eric B.; Rowe, Jason F.; Lissauer, Jack J.; Fabrycky, Daniel C.; Van Laerhoven, Christa; Agol, Eric; Deck, Katherine M.; Holczer, Tomer; Mazeh, Tsevi

    2016-03-01

    We infer dynamical masses in eight multiplanet systems using transit times measured from Kepler's complete data set, including short-cadence data where available. Of the 18 dynamical masses that we infer, 10 pass multiple tests for robustness. These are in systems Kepler-26 (KOI-250), Kepler-29 (KOI-738), Kepler-60 (KOI-2086), Kepler-105 (KOI-115), and Kepler-307 (KOI-1576). Kepler-105 c has a radius of 1.3 R⊕ and a density consistent with an Earth-like composition. Strong transit timing variation (TTV) signals were detected from additional planets, but their inferred masses were sensitive to outliers or consistent solutions could not be found with independently measured transit times, including planets orbiting Kepler-49 (KOI-248), Kepler-57 (KOI-1270), Kepler-105 (KOI-115), and Kepler-177 (KOI-523). Nonetheless, strong upper limits on the mass of Kepler-177 c imply an extremely low density of ˜0.1 g cm-3. In most cases, individual orbital eccentricities were poorly constrained owing to degeneracies in TTV inversion. For five planet pairs in our sample, strong secular interactions imply a moderate to high likelihood of apsidal alignment over a wide range of possible eccentricities. We also find solutions for the three planets known to orbit Kepler-60 in a Laplace-like resonance chain. However, nonlibrating solutions also match the transit timing data. For six systems, we calculate more precise stellar parameters than previously known, enabling useful constraints on planetary densities where we have secure mass measurements. Placing these exoplanets on the mass-radius diagram, we find that a wide range of densities is observed among sub-Neptune-mass planets and that the range in observed densities is anticorrelated with incident flux.

  7. The behavior of the electron density and temperature at Millstone Hill during the equinox transition study September 1984

    NASA Technical Reports Server (NTRS)

    Richards, P. G.; Torr, D. G.; Buonsanto, M. J.; Miller, K. L.

    1989-01-01

    The ionospheric electron density and temperature variations is simulated during the equinox transition study in September 1984 and the results are compared with measurements made at Millstone Hill. The agreement between the modeled and measured electron density and temperature for the quiet day (18 September) is very good but there are large differences on the day of the storm (19 September). On the storm day, the measured electron density decreases by a factor of 1.7 over the previous day, while the model density actually increases slightly. The model failure is attributed to an inadequate increase in the ratio of atomic oxygen to molecular neutral densities in the MSIS neutral atmosphere model, for this particular storm. A factor of 3 to 5 increase in the molecular to atomic oxygen density ratio at 300 km is needed to explain the observed decrease in electron density. The effect of vibrationally excited N sub 2 on the electron density were studied and found to be small.

  8. The behavior of the electron density and temperatue at Millstone Hill during the equinox transition study September 1984

    NASA Technical Reports Server (NTRS)

    Richards, P. G.; Torr, D. G.; Buonsanto, M. J.; Miller, K. L.

    1989-01-01

    The ionospheric electron density and temperature variations is simulated during the equinox transition study in September 1984 and the results are compared with measurements made at Millstone Hill. The agreement between the modeled and measured electron density and temperature for the quiet day (18 September) is very good but there are large differences on the day of the storm (19 September). On the storm day, the measured electron density decreases by a factor of 1.7 over the previous day, while the model density actually increases slightly. The model failure is attributed to an inadequate increase in the ratio of atomic oxygen to molecular neutral densities in the MSIS neutral atmosphere model, for this particular storm. A factor of 3 to 5 increase in the molecular to atomic oxygen density ratio at 300 km is needed to explain the observed decrease in electron density. The effect of vibrationally excited N sub 2 on the electron density were studied and found to be small.

  9. Time-dependent transition density matrix for visualizing charge-transfer excitations in photoexcited organic donor-acceptor systems

    NASA Astrophysics Data System (ADS)

    Li, Yonghui; Ullrich, Carsten

    2013-03-01

    The time-dependent transition density matrix (TDM) is a useful tool to visualize and interpret the induced charges and electron-hole coherences of excitonic processes in large molecules. Combined with time-dependent density functional theory on a real-space grid (as implemented in the octopus code), the TDM is a computationally viable visualization tool for optical excitation processes in molecules. It provides real-time maps of particles and holes which gives information on excitations, in particular those that have charge-transfer character, that cannot be obtained from the density alone. Some illustration of the TDM and comparison with standard density difference plots will be shown for photoexcited organic donor-acceptor molecules. This work is supported by NSF Grant DMR-1005651

  10. Soft-sphere model for the glass transition in binary alloys. II. Relaxation of the incoherent density-density correlation functions

    NASA Astrophysics Data System (ADS)

    Pastore, G.; Bernu, B.; Hansen, J. P.; Hiwatari, Y.

    1988-07-01

    Using molecular-dynamics (MD) data on a binary-alloy model, we have computed the self (incoherent) -part of the density autocorrelation functions of both species in the supercooled liquid and near the glass transition, over an extensive range of wave numbers. Standard theoretical models of liquid-state theory fail to reproduce the data, while the Chudley-Elliott jump diffusion model yields reasonable results in the glass range. With a suitable scaling of the time axis, the data for different temperatures can be brought onto a single master curve, which is well fitted by a Kohlrausch (``stretched-exponential'') function with a wave-number-dependent exponent.

  11. Dynamic density field measurements of an explosively driven α → ϵ phase transition in iron

    SciTech Connect

    Hull, L. M.; Gray, G. T.; Warthen, B. J.

    2014-07-28

    We provide a unique set of observations of the behavior of the α→ϵ phase transition under a complex axially symmetric loading path created by sweeping a detonation wave along the end surface of a cylindrical sample. The primary data sets are the measured mass density distributions acquired at 5 independent times during the sweep of the detonation along the surface. Shocked regions and boundaries are measured, as well as regions and boundaries of elevated density (presumed to be the ϵ−phase iron). The formation and dynamics of these regions were captured and are available for comparisons to material descriptions. We also applied 16 Photon Doppler Velocimetry probes to capture the free surface velocity along a discrete set of radially distributed points in order to compare and correlate the density measurements with previous shock wave studies. The velocimetry data are in nearly exact agreement with previous shock wave studies of the α→ϵ phase transition, the density distributions, while generally in agreement with expectations evolved from the shock wave studies, show that the epsilon phase is generated in regions of high shear stress but at hydrostatic stresses below the typically quoted 13 GPa value. The density field measurements are particularly useful for observing the effects of the forward and reverse transformation kinetics, as well as the reverse transformation hysteresis.

  12. The jamming transition and beyond: Density dependence of the relevant length and time scales in a horizontally vibrated granular monolayer

    NASA Astrophysics Data System (ADS)

    Lechenault, Frederic; Dauchot, Olivier

    2007-03-01

    A dense amorphous monolayer of hard disks is horizontally driven by a glass plate oscillating underneath while confined in a fixed rectangular cell. As the packing fraction is decreased, the system exhibits a transition between a totally jammed state in which the pressure is driven by the contact network and a ``supercooled'' regime in which the kinetic contribution becomes dominant. We characterize the diffusion properties of such packing across the transition. Furthermore, we compute the self- intermediate scattering function Fs(,k) and the so- called dynamical susceptibility χ4(,k). First we show that the former scales with the diffusive length. Then we find that the cooperative scale associated to the latter increases as the packing is increased toward the transition and then drops abruptly as a certain critical density φc is crossed. Finally we uncover a relationship between Fs and χ4 and discuss its link with a dynamical fluctuation dissipation relation.

  13. First-order density-wave-like transitions in surface-doped Na2IrO3

    NASA Astrophysics Data System (ADS)

    Mehlawat, Kavita; Singh, Yogesh

    2016-07-01

    We demonstrate that the surface of the honeycomb lattice iridate Na2IrO3 is extremely tunable by plasma etching. We have succeeded in turning the surface of Na2IrO3 metallic by argon plasma etching which leads to the removal of Na from the surface. The surface structure does not change in this process as revealed by grazing incidence small-angle x-ray scattering. The sheet resistance Rs can be reduced by several orders of magnitude by varying the etching duration. Temperature-dependent Rs(T ) for the metallic samples shows signatures of spin- or charge-density-wave transitions with abrupt changes in Rs. Thermal hysteresis between cooling and warming measurements across the transition indicates a first-order transition. For the most metallic sample Rs(T ) data at low temperatures follow a T2 behavior suggesting normal Fermi-liquid behavior.

  14. Pressure-induced continuous phase transition of charge-density-wave state in a linear-chain complex

    NASA Astrophysics Data System (ADS)

    Kuroda, Noritaka; Sakai, Masamichi; Nishina, Yuichiro; Sasaki, Kazuo

    1992-05-01

    [Pt(en)2][Pt(en)2Cl2](ClO4)4 (en=ethylenediamine) is found to undergo a novel phase transition from the charge-density-wave (CDW) state to a new phase under hydrostatic pressure. The new phase appears at 3 GPa and coexists with the CDW state up to 6 GPa, at least. The volume ratio between the two coexisting phases measured by Raman scattering spectroscopy changes continuously with pressure. The result is discussed in terms of the theoretical approach to the polymorphic phase transition developed recently by Bassler, Sasaki, and Griffiths. It is suggested that kink solitons play an important role in this phase transition.

  15. Dielectric properties of water ice, the ice Ih/XI phase transition, and an assessment of density functional theory.

    PubMed

    Schönherr, Mandes; Slater, Ben; Hutter, Jürg; VandeVondele, Joost

    2014-01-16

    The dielectric properties of the hydrogen disordered hexagonal phase (Ih) of water ice have been computed using density functional theory (DFT) based Monte Carlo simulations in the isobaric-isothermal ensemble. Temperature dependent data yield a fit for the Curie-Weiss law of the system and hence a prediction of the temperature of the phase transition from the Ih phase to the hydrogen ordered ice XI phase. Direct simulations around the phase transition temperature confirm and refine the predicted phase transition temperatures and provide data for further properties, such as the linear thermal expansion coefficient. Results have been obtained with both hybrid and semilocal density functionals, which yields insight in the performance of the electronic structure method. In particular, the hybrid functional yields significantly more realistic dielectric constants than the semilocal variant, namely ε ≈ 116 as opposed to ε ≈ 151 at 273 K (εexperiment = 95). This can be attributed to the tendency of semilocal functionals to be biased to configurations with a large dipole moment, and their overestimation of the dipole moments of these configurations. This is also reflected in the estimates of the Ih/XI transition temperature, which is 70-80 and 90-100 K for the hybrid and semilocal functional respectively. DFT based sampling of the millions of configurations necessary for this work has been enabled by a Tree Monte Carlo algorithm, designed for massively parallel computers. PMID:24392971

  16. High current density ion beam obtained by a transition to a highly focused state in extremely low-energy region

    SciTech Connect

    Hirano, Y. E-mail: hirano.yoichi@phys.cst.nihon-u.ac.jp; Kiyama, S.; Koguchi, H.; Fujiwara, Y.; Sakakita, H.

    2015-11-15

    A high current density (≈3 mA/cm{sup 2}) hydrogen ion beam source operating in an extremely low-energy region (E{sub ib} ≈ 150–200 eV) has been realized by using a transition to a highly focused state, where the beam is extracted from the ion source chamber through three concave electrodes with nominal focal lengths of ≈350 mm. The transition occurs when the beam energy exceeds a threshold value between 145 and 170 eV. Low-level hysteresis is observed in the transition when E{sub ib} is being reduced. The radial profiles of the ion beam current density and the low temperature ion current density can be obtained separately using a Faraday cup with a grid in front. The measured profiles confirm that more than a half of the extracted beam ions reaches the target plate with a good focusing profile with a full width at half maximum of ≈3 cm. Estimation of the particle balances in beam ions, the slow ions, and the electrons indicates the possibility that the secondary electron emission from the target plate and electron impact ionization of hydrogen may play roles as particle sources in this extremely low-energy beam after the compensation of beam ion space charge.

  17. Evidence for a Peierls phase-transition in a three-dimensional multiple charge-density waves solid

    PubMed Central

    Mansart, Barbara; Cottet, Mathieu J. G.; Penfold, Thomas J.; Dugdale, Stephen B.; Tediosi, Riccardo; Chergui, Majed; Carbone, Fabrizio

    2012-01-01

    The effect of dimensionality on materials properties has become strikingly evident with the recent discovery of graphene. Charge ordering phenomena can be induced in one dimension by periodic distortions of a material’s crystal structure, termed Peierls ordering transition. Charge-density waves can also be induced in solids by strong coulomb repulsion between carriers, and at the extreme limit, Wigner predicted that crystallization itself can be induced in an electrons gas in free space close to the absolute zero of temperature. Similar phenomena are observed also in higher dimensions, but the microscopic description of the corresponding phase transition is often controversial, and remains an open field of research for fundamental physics. Here, we photoinduce the melting of the charge ordering in a complex three-dimensional solid and monitor the consequent charge redistribution by probing the optical response over a broad spectral range with ultrashort laser pulses. Although the photoinduced electronic temperature far exceeds the critical value, the charge-density wave is preserved until the lattice is sufficiently distorted to induce the phase transition. Combining this result with ab initio electronic structure calculations, we identified the Peierls origin of multiple charge-density waves in a three-dimensional system for the first time. PMID:22451898

  18. High current density ion beam obtained by a transition to a highly focused state in extremely low-energy region.

    PubMed

    Hirano, Y; Kiyama, S; Fujiwara, Y; Koguchi, H; Sakakita, H

    2015-11-01

    A high current density (≈3 mA/cm(2)) hydrogen ion beam source operating in an extremely low-energy region (E(ib) ≈ 150-200 eV) has been realized by using a transition to a highly focused state, where the beam is extracted from the ion source chamber through three concave electrodes with nominal focal lengths of ≈350 mm. The transition occurs when the beam energy exceeds a threshold value between 145 and 170 eV. Low-level hysteresis is observed in the transition when E(ib) is being reduced. The radial profiles of the ion beam current density and the low temperature ion current density can be obtained separately using a Faraday cup with a grid in front. The measured profiles confirm that more than a half of the extracted beam ions reaches the target plate with a good focusing profile with a full width at half maximum of ≈3 cm. Estimation of the particle balances in beam ions, the slow ions, and the electrons indicates the possibility that the secondary electron emission from the target plate and electron impact ionization of hydrogen may play roles as particle sources in this extremely low-energy beam after the compensation of beam ion space charge.

  19. Buoyancy Effects on Flow Transition in Low-Density Inertial Gas Jets

    NASA Technical Reports Server (NTRS)

    Pasumarthi, Kasyap S.; Agrawal, Ajay K.

    2005-01-01

    Effects of buoyancy on transition from laminar to turbulent flow are presented for momentum-dominated helium jet injected into ambient air. The buoyancy was varied in a 2.2-sec drop tower facility without affecting the remaining operating parameters. The jet flow in Earth gravity and microgravity was visualized using the rainbow schlieren deflectometry apparatus. Results show significant changes in the flow structure and transition behavior in the absence of buoyancy.

  20. A closely packed system of low-mass, low-density planets transiting Kepler-11.

    PubMed

    Lissauer, Jack J; Fabrycky, Daniel C; Ford, Eric B; Borucki, William J; Fressin, Francois; Marcy, Geoffrey W; Orosz, Jerome A; Rowe, Jason F; Torres, Guillermo; Welsh, William F; Batalha, Natalie M; Bryson, Stephen T; Buchhave, Lars A; Caldwell, Douglas A; Carter, Joshua A; Charbonneau, David; Christiansen, Jessie L; Cochran, William D; Desert, Jean-Michel; Dunham, Edward W; Fanelli, Michael N; Fortney, Jonathan J; Gautier, Thomas N; Geary, John C; Gilliland, Ronald L; Haas, Michael R; Hall, Jennifer R; Holman, Matthew J; Koch, David G; Latham, David W; Lopez, Eric; McCauliff, Sean; Miller, Neil; Morehead, Robert C; Quintana, Elisa V; Ragozzine, Darin; Sasselov, Dimitar; Short, Donald R; Steffen, Jason H

    2011-02-01

    When an extrasolar planet passes in front of (transits) its star, its radius can be measured from the decrease in starlight and its orbital period from the time between transits. Multiple planets transiting the same star reveal much more: period ratios determine stability and dynamics, mutual gravitational interactions reflect planet masses and orbital shapes, and the fraction of transiting planets observed as multiples has implications for the planarity of planetary systems. But few stars have more than one known transiting planet, and none has more than three. Here we report Kepler spacecraft observations of a single Sun-like star, which we call Kepler-11, that reveal six transiting planets, five with orbital periods between 10 and 47 days and a sixth planet with a longer period. The five inner planets are among the smallest for which mass and size have both been measured, and these measurements imply substantial envelopes of light gases. The degree of coplanarity and proximity of the planetary orbits imply energy dissipation near the end of planet formation.

  1. A closely packed system of low-mass, low-density planets transiting Kepler-11.

    PubMed

    Lissauer, Jack J; Fabrycky, Daniel C; Ford, Eric B; Borucki, William J; Fressin, Francois; Marcy, Geoffrey W; Orosz, Jerome A; Rowe, Jason F; Torres, Guillermo; Welsh, William F; Batalha, Natalie M; Bryson, Stephen T; Buchhave, Lars A; Caldwell, Douglas A; Carter, Joshua A; Charbonneau, David; Christiansen, Jessie L; Cochran, William D; Desert, Jean-Michel; Dunham, Edward W; Fanelli, Michael N; Fortney, Jonathan J; Gautier, Thomas N; Geary, John C; Gilliland, Ronald L; Haas, Michael R; Hall, Jennifer R; Holman, Matthew J; Koch, David G; Latham, David W; Lopez, Eric; McCauliff, Sean; Miller, Neil; Morehead, Robert C; Quintana, Elisa V; Ragozzine, Darin; Sasselov, Dimitar; Short, Donald R; Steffen, Jason H

    2011-02-01

    When an extrasolar planet passes in front of (transits) its star, its radius can be measured from the decrease in starlight and its orbital period from the time between transits. Multiple planets transiting the same star reveal much more: period ratios determine stability and dynamics, mutual gravitational interactions reflect planet masses and orbital shapes, and the fraction of transiting planets observed as multiples has implications for the planarity of planetary systems. But few stars have more than one known transiting planet, and none has more than three. Here we report Kepler spacecraft observations of a single Sun-like star, which we call Kepler-11, that reveal six transiting planets, five with orbital periods between 10 and 47 days and a sixth planet with a longer period. The five inner planets are among the smallest for which mass and size have both been measured, and these measurements imply substantial envelopes of light gases. The degree of coplanarity and proximity of the planetary orbits imply energy dissipation near the end of planet formation. PMID:21293371

  2. Transitions.

    ERIC Educational Resources Information Center

    Field, David; And Others

    1992-01-01

    Includes four articles: "Career Aspirations" (Field); "Making the Transition to a New Curriculum" (Baker, Householder); "How about a 'Work to School' Transition?" (Glasberg); and "Technological Improvisation: Bringing CNC to Woodworking" (Charles, McDuffie). (SK)

  3. DEFLAGRATION-TO-DETONATION TRANSITION IN LX-04 AS A FUNCTION OF LOADING DENSITY, TEMPERATURE, AND CONFINEMENT

    SciTech Connect

    Sandusky, H W; Granholm, R H; Bohl, D G; Vandersall, K S; Hare, D E; Garcia, F

    2006-06-20

    The potential for deflagration-to-detonation transition (DDT) in LX-04 (85/15 HMX/Viton) is being evaluated as a function of loading density, temperature, and confinement. In the high confinement arrangement, a matrix of tests is nearly completed with the LX-04 loaded at {approx} 51, 70, 90, and {approx} 99% of theoretical maximum density (TMD); and temperatures of ambient, 160 C, and 190 C at each loading density. A more limited set of tests with {approx}99 %TMD loadings at medium confinement were conducted at temperatures of ambient and 186 C. LX-04 does not undergo DDT at near TMD loadings in both medium and high confinement, although the latter still results in significant fragmentation. Most porous beds in high confinement undergo DDT, with the minimum run distance to detonation (l) for a 70 %TMD loading at ambient temperature. LX-04 does not transit to detonation for a pour density (51.3 %TMD) loading at 160 C, but does at 190 C with a longer l than at ambient. The limited ambient temperature measurements for l in high confinement are similar to previous data for 91/9 HMX/wax, which has nearly the same %volume of HMX as LX-04.

  4. Observation of a possible charge-density-wave transition in cubic Ce3Co4Sn13

    NASA Astrophysics Data System (ADS)

    Lue, C. S.; Liu, H. F.; Hsu, S.-L.; Chu, M. W.; Liao, H. Y.; Kuo, Y. K.

    2012-05-01

    We report an observation of a first-order phase transition in Ce3Co4Sn13 by means of the specific heat, electrical resistivity, Seebeck coefficient, and thermal conductivity, as well as 59Co nuclear magnetic resonance (NMR) measurements. The phase transition has been evidenced by marked features near To≃155 K in all measured physical quantities except for magnetic susceptibility. This excludes a magnetic origin for the observed phase transition. In addition, x-ray diffraction results below and above To confirm the absence of a structural change, suggesting that the peculiar phase transition is possibly related to an electronic origin and/or electron-lattice coupling such as the formation of a charge density wave (CDW). As a matter of fact, the disappearance of the double-peak feature of 59Co NMR central lines below To can be realized as the spatial modulation of the electric field gradient due to incommensurate CDW superlattices. Also, a distinct peak found in the spin-lattice relaxation rate near To manifests a phase transition and its feature can be accounted for by the thermally driven normal modes of the CDW. From the NMR analyses, we obtained a consistent picture that the change of electronic structures below To is mainly due to the weakening of p-d hybridization. Such an effect could result in possible electron-lattice instability and, thus, the formation of a CDW state in Ce3Co4Sn13.

  5. A study of isotropic-nematic transition of quadrupolar Gay-Berne fluid using density-functional theory approach

    NASA Astrophysics Data System (ADS)

    Singh, Ram Chandra; Ram, Jokhan

    2011-11-01

    The effects of quadrupole moments on the isotropic-nematic (IN) phase transitions are studied using the density-functional theory (DFT) for a Gay-Berne (GB) fluid for a range of length-to-breadth parameters ? in the reduced temperature range ? . The pair-correlation functions of the isotropic phase, which enter into the DFT as input parameters are found by solving the Percus-Yevick integral equation theory. The method used involves an expansion of angle-dependent functions appearing in the integral equations in terms of spherical harmonics and the harmonic coefficients are obtained by an iterative algorithm. All the terms of harmonic coefficients which involve l indices up to less than or equal to 6 are considered. The numerical accuracy of the results depends on the number of spherical harmonic coefficients considered for each orientation-dependent function. As the length-to-breadth ratio of quadrupolar GB molecules is increased, the IN transition is seen to move to lower density (and pressure) at a given temperature. It has been observed that the DFT is good to study the IN transitions in such fluids. The theoretical results have also been compared with the computer simulation results wherever they are available.

  6. Non-adiabatic current densities, transitions, and power absorbed by a molecule in a time-dependent electromagnetic field

    NASA Astrophysics Data System (ADS)

    Mandal, Anirban; Hunt, Katharine L. C.

    2015-07-01

    The energy of a molecule subject to a time-dependent perturbation separates completely into adiabatic and non-adiabatic terms, where the adiabatic term reflects the adjustment of the ground state to the perturbation, while the non-adiabatic term accounts for the transition energy [A. Mandal and K. L. C. Hunt, J. Chem. Phys. 137, 164109 (2012)]. For a molecule perturbed by a time-dependent electromagnetic field, in this work, we show that the expectation value of the power absorbed by the molecule is equal to the time rate of change of the non-adiabatic term in the energy. The non-adiabatic term is given by the transition probability to an excited state k, multiplied by the transition energy from the ground state to k, and then summed over the excited states. The expectation value of the power absorbed by the molecule is derived from the integral over space of the scalar product of the applied electric field and the non-adiabatic current density induced in the molecule by the field. No net power is absorbed due to the action of the applied electric field on the adiabatic current density. The work done on the molecule by the applied field is the time integral of the power absorbed. The result established here shows that work done on the molecule by the applied field changes the populations of the molecular states.

  7. Theoretical investigation of pressure-induced structural transitions in americium using GGA+U and hybrid density functional theory methods

    NASA Astrophysics Data System (ADS)

    Verma, Ashok K.; Modak, P.; Sharma, Surinder M.; Svane, A.; Christensen, N. E.; Sikka, S. K.

    2013-07-01

    First-principles calculations have been performed for americium (Am) metal using the generalized gradient approximation + orbital-dependent onsite Coulomb repulsion via Hubbard interaction (GGA+U) and hybrid density functional theory (HYB-DFT) methods to investigate various ground state properties and pressure-induced structural transitions. Both methods yield equilibrium volume and bulk modulus in good agreement with the experimental results. The GGA+spin orbit coupling+U method reproduced all structural transitions under pressure correctly, but the HYB-DFT method failed to reproduce the observed Am-I to Am-II transition. Good agreement was found between calculated and experimental equations of states for all phases, but the first three phases need larger U (α) parameters (where α represents the fraction of Hartree-Fock exchange energy replacing the DFT exchange energy) than the fourth phase in order to match the experimental data. Thus, neither the GGA+U nor the HYB-DFT methods are able to describe the energetics of Am metal properly in the entire pressure range from 0 GPa to 50 GPa with a single choice of their respective U and α parameters. Low binding-energy peaks in the experimental photoemission spectrum at ambient pressure relate, for some parameter choices, well to peak positions in the calculated density of states function of Am-I.

  8. Schlieren Measurements of Buoyancy Effects on Flow Transition in Low-Density Gas Jets

    NASA Technical Reports Server (NTRS)

    Pasumarthi, Kasyap S.; Agrawal, Ajay K.

    2005-01-01

    The transition from laminar to turbulent flow in helium jets discharged into air was studied using Rainbow Schlieren Deflectometry technique. In particular, the effects of buoyancy on jet oscillations and flow transition length were considered. Experiments to simulate microgravity were conducted in the 2.2s drop tower at NASA Glenn Research Center. The jet Reynolds numbers varied from 800 to1200 and the jet Richardson numbers ranged between 0.01 and 0.004. Schlieren images revealed substantial variations in the flow structure during the drop. Fast Fourier Transform (FFT) analysis of the data obtained in Earth gravity experiments revealed the existence of a discrete oscillating frequency in the transition region, which matched the frequency in the upstream laminar regime. In microgravity, the transition occurred farther downstream indicating laminarization of the jet in the absence of buoyancy. The amplitude of jet oscillations was reduced by up to an order of magnitude in microgravity. Results suggest that jet oscillations were buoyancy induced and that the brief microgravity period may not be sufficient for the oscillations to completely subside.

  9. The effect of reduced air density on streamer-to-leader transition and on properties of long positive leader

    NASA Astrophysics Data System (ADS)

    Bazelyan, E. M.; Raizer, Yu P.; Aleksandrov, N. L.

    2007-07-01

    New results of observations of the leader process in a pressure chamber are presented for reduced air pressures. The analysis of these data and observations of the leader discharge in peak regions shows that the length of the leader tip and some other characteristics vary by several times as pressure decreases from 1 to 0.3 atm, whereas, under the conditions considered, the leader velocity remains almost independent of air density, the leader current being the same. These data are used to extract relationships between discharge parameters. It is shown that, at reduced air densities, electric field in a 'young' section of the leader channel exceeds electric field in the streamer zone. Therefore, transition of the leader process to the final-jump phase is not inevitably followed by a breakdown of the gap for reduced pressures, as opposed to the discharge in atmospheric pressure air. The model suggested previously by the authors for the streamer-to- leader transition at atmospheric pressure is amended to take into account hydrodynamic expansion of the channel and used to simulate the process at a relative air density of 0.3. The calculated results are used to interpret the observations of the leader process at reduced air pressures.

  10. DEFLAGRATION-TO-DETONATION TRANSITION IN LX-04 AS A FUNCTION OF LOADING DENSITY, TEMPERATURE, AND CONFINEMENT

    SciTech Connect

    Sandusky, H W; Granholm, R H; Bohl, D G; Hare, D E; Vandersall, K S; Garcia, F

    2005-06-01

    The potential for deflagration-to-detonation transition (DDT) in LX-04 (85/15 HMX/Viton) is being evaluated as a function of loading density, temperature, and confinement. In the high confinement arrangement, a matrix of tests will be performed with the LX-04 loaded at {approx}50, 70, 90, and {approx}99 %TMD; and temperatures of ambient, 160 C, and 190 C, at each loading density. A more limited set of tests at medium confinement will be conducted. As expected, LX-04 does not undergo DDT at near TMD loadings in both medium and high confinement, although the later still results in significant fragmentation. In high confinement at pour density (50.3 %TMD), LX-04 does not transit to detonation at 160 C, but does at ambient and 190 C with the shortest run distance to detonation (l) at ambient temperature. With a 70% TMD loading at ambient temperature, l was even less. The limited ambient temperature measurements for l in high confinement are similar to previous data for 91/9 HMX/wax, which has nearly the same %volume of HMX as LX-04.

  11. Exact versus Taylor-expanded energy density in the study of the neutron star crust-core transition

    NASA Astrophysics Data System (ADS)

    Routray, T. R.; Viñas, X.; Basu, D. N.; Pattnaik, S. P.; Centelles, M.; Robledo, L. B.; Behera, B.

    2016-10-01

    The importance of the fourth and higher order terms in the Taylor series expansion of energy of isospin asymmetric nuclear matter in studies of the neutron star crust-core phase transition is investigated using the finite-range simple effective interaction. Analytic expressions for the evaluation of the second and fourth order derivative terms in the Taylor series expansion for any general finite-range interaction of Yukawa, exponential or Gaussian form have been obtained. The effect of the nuclear matter incompressibility, symmetry energy and slope parameters on the predictions for the crust-core transition density is examined. The crustal moment of inertia is calculated and the prediction for the radius of the Vela pulsar is analyzed using different equations of state.

  12. Fluid-solid transition in simple systems using density functional theory.

    PubMed

    Bharadwaj, Atul S; Singh, Yashwant

    2015-09-28

    A free energy functional for a crystal which contains both the symmetry-conserved and symmetry-broken parts of the direct pair correlation function has been used to investigate the fluid-solid transition in systems interacting via purely repulsive Weeks-Chandler-Anderson Lennard-Jones potential and the full Lennard-Jones potential. The results found for freezing parameters for the fluid-face centred cubic crystal transition are in very good agreement with simulation results. It is shown that although the contribution made by the symmetry broken part to the grand thermodynamic potential at the freezing point is small compared to that of the symmetry conserving part, its role is crucial in stabilizing the crystalline structure and on values of the freezing parameters. PMID:26429020

  13. Fluid-solid transition in simple systems using density functional theory

    SciTech Connect

    Bharadwaj, Atul S.; Singh, Yashwant

    2015-09-28

    A free energy functional for a crystal which contains both the symmetry-conserved and symmetry-broken parts of the direct pair correlation function has been used to investigate the fluid-solid transition in systems interacting via purely repulsive Weeks-Chandler-Anderson Lennard–Jones potential and the full Lennard–Jones potential. The results found for freezing parameters for the fluid-face centred cubic crystal transition are in very good agreement with simulation results. It is shown that although the contribution made by the symmetry broken part to the grand thermodynamic potential at the freezing point is small compared to that of the symmetry conserving part, its role is crucial in stabilizing the crystalline structure and on values of the freezing parameters.

  14. Fluid-solid transition in simple systems using density functional theory

    NASA Astrophysics Data System (ADS)

    Bharadwaj, Atul S.; Singh, Yashwant

    2015-09-01

    A free energy functional for a crystal which contains both the symmetry-conserved and symmetry-broken parts of the direct pair correlation function has been used to investigate the fluid-solid transition in systems interacting via purely repulsive Weeks-Chandler-Anderson Lennard-Jones potential and the full Lennard-Jones potential. The results found for freezing parameters for the fluid-face centred cubic crystal transition are in very good agreement with simulation results. It is shown that although the contribution made by the symmetry broken part to the grand thermodynamic potential at the freezing point is small compared to that of the symmetry conserving part, its role is crucial in stabilizing the crystalline structure and on values of the freezing parameters.

  15. Structural Transition in a Fluid of Spheroids: A Low-Density Vestige of Jamming.

    PubMed

    Cohen, A P; Dorosz, S; Schofield, A B; Schilling, T; Sloutskin, E

    2016-03-01

    A thermodynamically equilibrated fluid of hard spheroids is a simple model of liquid matter. In this model, the coupling between the rotational degrees of freedom of the constituent particles and their translations may be switched off by a continuous deformation of a spheroid of aspect ratio t into a sphere (t=1). We demonstrate, by experiments, theory, and computer simulations, that dramatic nonanalytic changes in structure and thermodynamics of the fluids take place, as the coupling between rotations and translations is made to vanish. This nonanalyticity, reminiscent of a second-order liquid-liquid phase transition, is not a trivial consequence of the shape of an individual particle. Rather, free volume considerations relate the observed transition to a similar nonanalyticity at t=1 in structural properties of jammed granular ellipsoids. This observation suggests a deep connection to exist between the physics of jamming and the thermodynamics of simple fluids. PMID:26991202

  16. Evolution of the local superconducting density of states in ErRh4B4 close to the ferromagnetic transition.

    PubMed

    Crespo, V; Rodrigo, J G; Suderow, H; Vieira, S; Hinks, D G; Schuller, I K

    2009-06-12

    We present local tunneling spectroscopy experiments in the superconducting and ferromagnetic phases of the reentrant superconductor ErRh4B4. The tunneling conductance curves jump from showing normal to superconducting features within a few mK close to the ferromagnetic transition temperature, with a clear hysteretic behavior. Within the ferromagnetic phase, we do not detect any superconducting correlations. Within the superconducting phase we find a peculiar V-shaped density of states at low energies, which is produced by the magnetically modulated phase that coexists with superconductivity just before ferromagnetism sets in. PMID:19658962

  17. Density Transition Based Self-Focusing of cosh-Gaussian Laser Beam in Plasma with Linear Absorption

    NASA Astrophysics Data System (ADS)

    Niti, Kant; Manzoor, Ahmad Wani

    2015-07-01

    Density transition based self-focusing of cosh-Gaussian laser beam in plasma with linear absorption has been studied. The field distribution in the plasma is expressed in terms of beam width parameter, decentered parameter, and linear absorption coefficient. The differential equation for the beam width parameter is solved by following Wentzel-Kramers-Brillouin (WKB) and paraxial approximation through parabolic wave equation approach. The behaviour of beam width parameter with dimensionless distance of propagation is studied at optimum values of plasma density, decentered parameter and with different absorption levels in the medium. The results reveal that these parameters can affect the self-focusing significantly. Supported by a Financial Grant from CSIR, New Delhi, India, under Project No. 03(1277)/13/EMR-II

  18. Unconventional Electronic Reconstruction in Undoped (Ba,Sr)Fe2As2 Across the Spin Density Wave Transition

    SciTech Connect

    Yi, M.

    2010-06-02

    Through a systematic high-resolution angle-resolved photoemission study of the iron pnictide compounds (Ba,Sr)Fe{sub 2}As{sub 2}, we show that the electronic structures of these compounds are significantly reconstructed across the spin density wave transition, which cannot be described by a simple folding scenario of conventional density wave ordering. Moreover, we find that LDA calculations with an incorporated suppressed magnetic moment of 0.5{mu}{sub B} can match well the details in the reconstructed electronic structure, suggesting that the nature of magnetism in the pnictides is more itinerant than local, while the origin of suppressed magnetic moment remains an important issue for future investigations.

  19. The Cassie-Wenzel transition of fluids on nanostructured substrates: Macroscopic force balance versus microscopic density-functional theory

    NASA Astrophysics Data System (ADS)

    Tretyakov, Nikita; Papadopoulos, Periklis; Vollmer, Doris; Butt, Hans-Jürgen; Dünweg, Burkhard; Daoulas, Kostas Ch.

    2016-10-01

    Classical density functional theory is applied to investigate the validity of a phenomenological force-balance description of the stability of the Cassie state of liquids on substrates with nanoscale corrugation. A bulk free-energy functional of third order in local density is combined with a square-gradient term, describing the liquid-vapor interface. The bulk free energy is parameterized to reproduce the liquid density and the compressibility of water. The square-gradient term is adjusted to model the width of the water-vapor interface. The substrate is modeled by an external potential, based upon the Lennard-Jones interactions. The three-dimensional calculation focuses on substrates patterned with nanostripes and square-shaped nanopillars. Using both the force-balance relation and density-functional theory, we locate the Cassie-to-Wenzel transition as a function of the corrugation parameters. We demonstrate that the force-balance relation gives a qualitatively reasonable description of the transition even on the nanoscale. The force balance utilizes an effective contact angle between the fluid and the vertical wall of the corrugation to parameterize the impalement pressure. This effective angle is found to have values smaller than the Young contact angle. This observation corresponds to an impalement pressure that is smaller than the value predicted by macroscopic theory. Therefore, this effective angle embodies effects specific to nanoscopically corrugated surfaces, including the finite range of the liquid-solid potential (which has both repulsive and attractive parts), line tension, and the finite interface thickness. Consistently with this picture, both patterns (stripes and pillars) yield the same effective contact angles for large periods of corrugation.

  20. Transits

    NASA Astrophysics Data System (ADS)

    Gilliland, Ronald L.

    Transits of the planets Mercury and especially Venus have been exciting events in the development of astronomy over the past few hundred years. Just two years ago the first transiting extra-solar planet, HD 209458b, was discovered, and subsequent studies during transit have contributed fundamental new knowledge. From the photometric light curve during transit one obtains a basic confirmation that the radial velocity detected object is indeed a planet by allowing precise determination of its mass and radius relative to these stellar quantities. From study of spectroscopic changes during transit it has been possible to probe for individual components of the transiting planets atmosphere. Planet transits are likely to become a primary tool for detection of new planets, especially other Earth-like planets with the Kepler Discovery Mission. Looking ahead, the additional aperture of the James Webb Space Space Telescope promises to allow the first possibility of studying the atmosphere of extra-solar Earth-analogue planets, perhaps even providing the first evidence of direct relevance to the search for signs of life on other planets.

  1. A summary of transition probabilities for atomic absorption lines formed in low-density clouds

    NASA Technical Reports Server (NTRS)

    Morton, D. C.; Smith, W. H.

    1973-01-01

    A table of wavelengths, statistical weights, and excitation energies is given for 944 atomic spectral lines in 221 multiplets whose lower energy levels lie below 0.275 eV. Oscillator strengths were adopted for 635 lines in 155 multiplets from the available experimental and theoretical determinations. Radiation damping constants also were derived for most of these lines. This table contains the lines most likely to be observed in absorption in interstellar clouds, circumstellar shells, and the clouds in the direction of quasars where neither the particle density nor the radiation density is high enough to populate the higher levels. All ions of all elements from hydrogen to zinc are included which have resonance lines longward of 912 A, although a number of weaker lines of neutrals and first ions have been omitted.

  2. Squeezed states of electrons and transitions of the density of states

    NASA Technical Reports Server (NTRS)

    Lee, Seung Joo; Um, Chung IN

    1993-01-01

    Electron systems which have low dimensional properties have been constructed by squeezing the motion in zero, one, or two-directions. An isolated quantum dot is modeled by a potential box with delta-profiled, penetrable potential walls embedded in a large outer box with infinitely high potential walls which represent the world function with respect to vacuum. We show the smooth crossover of the density of states from the three-dimensional to the quasi-zero dimensional electron gas.

  3. A density spike on astrophysical scales from an N-field waterfall transition

    NASA Astrophysics Data System (ADS)

    Halpern, Illan F.; Hertzberg, Mark P.; Joss, Matthew A.; Sfakianakis, Evangelos I.

    2015-09-01

    Hybrid inflation models are especially interesting as they lead to a spike in the density power spectrum on small scales, compared to the CMB, while also satisfying current bounds on tensor modes. Here we study hybrid inflation with N waterfall fields sharing a global SO (N) symmetry. The inclusion of many waterfall fields has the obvious advantage of avoiding topologically stable defects for N > 3. We find that it also has another advantage: it is easier to engineer models that can simultaneously (i) be compatible with constraints on the primordial spectral index, which tends to otherwise disfavor hybrid models, and (ii) produce a spike on astrophysically large length scales. The latter may have significant consequences, possibly seeding the formation of astrophysically large black holes. We calculate correlation functions of the time-delay, a measure of density perturbations, produced by the waterfall fields, as a convergent power series in both 1 / N and the field's correlation function Δ (x). We show that for large N, the two-point function is < δt (x) δt (0) > ∝Δ2 (| x |) / N and the three-point function is < δt (x) δt (y) δt (0) > ∝ Δ (| x - y |) Δ (| x |) Δ (| y |) /N2. In accordance with the central limit theorem, the density perturbations on the scale of the spike are Gaussian for large N and non-Gaussian for small N.

  4. Local density of states and its mesoscopic fluctuations near the transition to a superconducting state in disordered systems

    NASA Astrophysics Data System (ADS)

    Burmistrov, I. S.; Gornyi, I. V.; Mirlin, A. D.

    2016-05-01

    We develop a theory of the local density of states (LDOS) of disordered superconductors, employing the nonlinear sigma-model formalism and the renormalization-group framework. The theory takes into account the interplay of disorder and interaction couplings in all channels, treating the systems with short-range and Coulomb interactions on equal footing. We explore two-dimensional systems that would be Anderson insulators in the absence of interaction and two- or three-dimensional systems that undergo an Anderson transition in the absence of interaction. We evaluate both the average tunneling density of states and its mesoscopic fluctuations which are related to the LDOS multifractality in normal disordered systems. The obtained average LDOS shows a pronounced depletion around the Fermi energy, both in the metallic phase (i.e., above the superconducting critical temperature Tc) and in the insulating phase near the superconductor-insulator transition (SIT). The fluctuations of the LDOS are found to be particularly strong for the case of short-range interactions, especially, in the regime when Tc is enhanced by Anderson localization. On the other hand, the long-range Coulomb repulsion reduces the mesoscopic LDOS fluctuations. However, also in a model with Coulomb interaction, the fluctuations become strong when the systems approach the SIT.

  5. Pressure-induced changes in the electron density distribution in α-Ge near the α-β transition

    SciTech Connect

    Li, Rui; Liu, Jing; Bai, Ligang; Shen, Guoyin; Tse, John S.

    2015-08-17

    Electron density distributions in α-Ge have been determined under high pressure using maximum entropy method with structure factors obtained from single crystal synchrotron x-ray diffraction in a diamond anvil cell. The results show that the sp{sup 3} bonding is enhanced with increasing pressure up to 7.7(1) GPa. At higher pressures but below the α-β transition pressure of 11.0(1) GPa, the sp{sup 3}-like electron distribution progressively weakens with a concomitant increase of d-orbitals hybridization. The participation of d-orbitals in the electronic structure is supported by Ge Kβ{sub 2} (4p-1s) x-ray emission spectroscopy measurements showing the reduction of 4s character in the valence band at pressures far below the α-β transition. The gradual increase of d-orbitals in the valence level in the stability field of α-Ge is directly related to the eventual structural transition.

  6. The influence of temperature induced phase transition on the energy storage density of anti-ferroelectric ceramics

    SciTech Connect

    Yi, Jinqiao; Zhang, Ling; Xie, Bing; Jiang, Shenglin

    2015-09-28

    Anti-ferroelectric (AFE) composite ceramics of (Pb{sub 0.858}Ba{sub 0.1}La{sub 0.02}Y{sub 0.008})(Zr{sub 0.65}Sn{sub 0.3}Ti{sub 0.05})O{sub 3}-(Pb{sub 0.97}La{sub 0.02})(Zr{sub 0.9}Sn{sub 0.05} Ti{sub 0.05})O{sub 3} (PBLYZST-PLZST) were fabricated by the conventional solid-state sintering process (CS), the glass-aided sintering (GAS), and the spark plasma sintering (SPS), respectively. The influence of the temperature induced phase transition on the phase structure, hysteresis loops, and energy storage properties of the composite ceramics were investigated in detail. The measured results of X-ray diffraction demonstrate that the composite ceramics exhibit the perovskite phases and small amounts of non-functional pyrochlore phases. Compared with the CS process, the GAS and SPS processes are proven more helpful to suppress the diffusion behaviors between the PBLYZST and PLZST phases according to the field emission scanning electron microscopy, thereby being able to improve the contribution of PBLYZST phase to the temperature stability of the orthogonal AFE phase. When the ambient temperature rises from 25 °C to 125 °C, CS and GAS samples have undergone a phase transition from orthorhombic AFE phase to tetragonal AFE phase, which results in a sharp decline in the energy storage density. However, the phase transition temperature of SPS samples is higher than 125 °C, and the energy storage density only slightly decreases due to the disorder of material microstructure caused by the high temperature. As a result, the SPS composite ceramics obtain a recoverable high energy storage density of 6.46 J/cm{sup 3} and the excellent temperature stability of the energy storage density of 1.16 × 10{sup −2} J/°C·cm{sup 3}, which is 1.29 × 10{sup −2} J/°C·cm{sup 3} lower than that of CS samples and about 0.43 times as that of GAS samples.

  7. The influence of temperature induced phase transition on the energy storage density of anti-ferroelectric ceramics

    NASA Astrophysics Data System (ADS)

    Yi, Jinqiao; Zhang, Ling; Xie, Bing; Jiang, Shenglin

    2015-09-01

    Anti-ferroelectric (AFE) composite ceramics of (Pb0.858Ba0.1La0.02Y0.008)(Zr0.65Sn0.3Ti0.05)O3-(Pb0.97La0.02)(Zr0.9Sn0.05Ti0.05)O3 (PBLYZST-PLZST) were fabricated by the conventional solid-state sintering process (CS), the glass-aided sintering (GAS), and the spark plasma sintering (SPS), respectively. The influence of the temperature induced phase transition on the phase structure, hysteresis loops, and energy storage properties of the composite ceramics were investigated in detail. The measured results of X-ray diffraction demonstrate that the composite ceramics exhibit the perovskite phases and small amounts of non-functional pyrochlore phases. Compared with the CS process, the GAS and SPS processes are proven more helpful to suppress the diffusion behaviors between the PBLYZST and PLZST phases according to the field emission scanning electron microscopy, thereby being able to improve the contribution of PBLYZST phase to the temperature stability of the orthogonal AFE phase. When the ambient temperature rises from 25 °C to 125 °C, CS and GAS samples have undergone a phase transition from orthorhombic AFE phase to tetragonal AFE phase, which results in a sharp decline in the energy storage density. However, the phase transition temperature of SPS samples is higher than 125 °C, and the energy storage density only slightly decreases due to the disorder of material microstructure caused by the high temperature. As a result, the SPS composite ceramics obtain a recoverable high energy storage density of 6.46 J/cm3 and the excellent temperature stability of the energy storage density of 1.16 × 10-2 J/°C.cm3, which is 1.29 × 10-2 J/°C.cm3 lower than that of CS samples and about 0.43 times as that of GAS samples.

  8. Transition from order to chaos, and density limit, in magnetized plasmas

    SciTech Connect

    Carati, A.; Maiocchi, A.; Marino, M.; Galgani, L.; Zuin, M.; Martines, E.

    2012-09-15

    It is known that a plasma in a magnetic field, conceived microscopically as a system of point charges, can exist in a magnetized state, and thus remain confined, inasmuch as it is in an ordered state of motion, with the charged particles performing gyrational motions transverse to the field. Here, we give an estimate of a threshold, beyond which transverse motions become chaotic, the electrons being unable to perform even one gyration, so that a breakdown should occur, with complete loss of confinement. The estimate is obtained by the methods of perturbation theory, taking as perturbing force acting on each electron that due to the so-called microfield, i.e., the electric field produced by all the other charges. We first obtain a general relation for the threshold, which involves the fluctuations of the microfield. Then, taking for such fluctuations, the formula given by Iglesias, Lebowitz, and MacGowan for the model of a one component plasma with neutralizing background, we obtain a definite formula for the threshold, which corresponds to a density limit increasing as the square of the imposed magnetic field. Such a theoretical density limit is found to fit pretty well the empirical data for collapses of fusion machines.

  9. Binding Energy of d¹º Transition Metals to Alkenes By Wave Function Theory and Density Functional Theory

    SciTech Connect

    Averkiev, Boris B; Zhao, Yan; Truhlar, Donald G

    2010-06-01

    The structures of Pd(PH₃)₂ and Pt(PH₃)₂ complexes with ethene and conjugated CnHn+2 systems (n=4, 6, 8, and 10) were studied. Their binding energies were calculated using both wave function theory (WFT) and density functional theory (DFT). Previously it was reported that the binding energy of the alkene to the transition metal does not depend strongly on the size of the conjugated CnHn+2 ligand, but that DFT methods systematically underestimate the binding energy more and more significantly as the size of the conjugated system is increased. Our results show that recently developed density functionals predict the binding energy for these systems much more accurately. New benchmark calculations carried out by the coupled cluster method based on Brueckner orbitals with double excitations and a quasiperturbative treatment of connected triple excitations (BCCD(T)) with a very large basis set agree even better with the DFT predictions than do the previous best estimates. The mean unsigned error in absolute and relative binding energies of the alkene ligands to Pd(PH₃)₂ is 2.5 kcal/mol for the ωB97 and M06 density functionals and 2.9 kcal/mol for the M06-L functional. Adding molecular mechanical damped dispersion yields even smaller mean unsigned errors: 1.3 kcal/mol for the M06-D functional, 1.5 kcal/mol for M06- L-D, and 1.8 kcal/mol for B97-D and ωB97X-D. The new functionals also lead to improved accuracy for the analogous Pt complexes. These results show that recently developed density functionals may be very useful for studying catalytic systems involving Pd d¹º centers and alkenes.

  10. Convex-set description of quantum phase transitions in the transverse Ising model using reduced-density-matrix theory.

    PubMed

    Schwerdtfeger, Christine A; Mazziotti, David A

    2009-06-14

    Quantum phase transitions in N-particle systems can be identified and characterized by the movement of the two-particle reduced density matrix (2-RDM) along the boundary of its N-representable convex set as a function of the Hamiltonian parameter controlling the phase transition [G. Gidofalvi and D. A. Mazziotti, Phys. Rev. A 74, 012501 (2006)]. For the one-dimensional transverse Ising model quantum phase transitions as well as their finite-lattice analogs are computed and characterized by the 2-RDM movement with respect to the transverse magnetic field strength g. The definition of a 2-RDM "speed" quantifies the movement of the 2-RDM per unit of g, which reaches its maximum at the critical point of the phase transition. For the infinite lattice the convex set of 2-RDMs and the 2-RDM speed are computed from the exact solution of the 2-RDM in the thermodynamic limit of infinite N [P. Pfeuty, Ann. Phys. 57, 79 (1970)]. For the finite lattices we compute the 2-RDM convex set and its speed by the variational 2-RDM method [D. A. Mazziotti, Phys. Rev. Lett. 93, 213001 (2004)] in which approximate ground-state 2-RDMs are calculated without N-particle wave functions by using constraints, known as N-representability conditions, to restrict the 2-RDMs to represent quantum system of N fermions. Advantages of the method include: (i) rigorous lower bounds on the ground-state energies, (ii) polynomial scaling of the calculation with N, and (iii) independence of the N-representability conditions from a reference wave function, which enables the modeling of multiple quantum phases. Comparing the 2-RDM convex sets for the finite- and infinite-site lattices reveals that the variational 2-RDM method accurately captures the shape of the convex set and the signature of the phase transition in the 2-RDM movement. From the 2-RDM all one- and two-particle expectation values (or order parameters) of the quantum Ising model can also be computed including the pair correlation function, which

  11. Characterization of methoxy adsorption on some transition metals: A first principles density functional theory study

    NASA Astrophysics Data System (ADS)

    Wang, Gui-Chang; Zhou, Yu-Hua; Nakamura, Junji

    2005-01-01

    Based on the gradient-density functional theory, calculation results of methoxy adsorption on Au(111), Ag(111), Cu(111), Pt(111), Pd(111), Ni(111), Rh(111), and Fe(100) surfaces are presented, and a consistent picture for some key physical properties determining the reactivity of metals appears. These eight metals belong to two groups: either with filled d electrons (group IB) or with unfilled but more than half filled d electrons (group VIII). The calculated adsorption energies are quite in agreement with the experimental data as well as the previous theoretical calculation results. Importantly, using the analysis of B. Hammer and J. K. Nørskov, Nature (London) 376, 232 (1995) and in Chemisorption and Reactivity on Supported Clusters and Thin Films, edited by R. M. Lambert and G. Pacchioni (Kluwer Academic, Dordrecht, 1997), pp. 285-351, the binding energies have selectively been linearly correlated to the d-band center and to the size of the metal d-band orbital overlapping with the adsorbate (coupling matrix element) for these two groups of metals. And by analyzing the nature of the adsorption bonding, the possible reason of this difference is suggested.

  12. Trends in Formic Acid Decomposition on Model Transition Metal Surfaces: A Density Functional Theory Study

    SciTech Connect

    Herron, Jeffrey A.; Scaranto, Jessica; Ferrin, Peter A.; Li, Sha; Mavrikakis, Manos

    2014-12-05

    We present a first-principles, self-consistent periodic density functional theory (PW91-GGA) study of formic acid (HCOOH) decomposition on model (111) and (100) facets of eight fcc metals (Au, Ag, Cu, Pt, Pd, Ni, Ir, and Rh) and (0001) facets of four hcp (Co, Os, Ru, and Re) metals. The calculated binding energies of key formic acid decomposition intermediates including formate (HCOO), carboxyl (COOH), carbon monoxide (CO), water (H2O), carbon dioxide (CO2), hydroxyl (OH), carbon (C), oxygen (O), and hydrogen (H; H2) are presented. Using these energetics, we develop thermochemical potential energy diagrams for both the carboxyl-mediated and the formate-mediated dehydrogenation mechanisms on each surface. We evaluate the relative stability of COOH, HCOO, and other isomeric intermediates (i.e., CO + OH, CO2 + H, CO + O + H) on these surfaces. These results provide insights into formic acid decomposition selectivity (dehydrogenation versus dehydration), and in conjunction with calculated vibrational frequency modes, the results can assist with the experimental search for the elusive carboxyl (COOH) surface intermediate. Results are compared against experimental reports in the literature.

  13. A Density Functional Theory Analysis of Trends in Glycerol Decomposition on Close-Packed Transition Metal Surfaces

    SciTech Connect

    Liu, Bin; Greeley, Jeffrey P.

    2013-05-07

    We describe an accelerated density functional theory (DFT)-based computational strategy to determine trends in the decomposition of glycerol via elementary dehydrogenation, C–C, and C–O bond scission reactions on close-packed transition metal surfaces. Beginning with periodic DFT calculations on Pt(111), the thermochemistry of glycerol dehydrogenation on Pd(111), Rh(111), Cu(111) and Ni(111) is determined using a parameter-free, bond order-based scaling relationship. By combining the results with Brønsted–Evans–Polanyi (BEP) relationships to estimate elementary reaction barriers, free energy diagrams are developed on the respective metal surfaces, and trends concerning the relative selectivity and activity for C–C and C–O bond scission in glycerol on the various metals are obtained. The results are consistent with available theoretical and experimental literature and demonstrate that scaling relationships are capable of providing powerful insights into the catalytic chemistry of complex biomolecules.

  14. Tuning directional dependent metal–insulator transitions in quasi-1D quantum wires with spin–orbit density wave instability

    NASA Astrophysics Data System (ADS)

    Das, Tanmoy

    2016-07-01

    We study directional dependent band gap evolutions and metal–insulator transitions (MITs) in model quantum wire systems within the spin–orbit density wave (SODW) model. The evolution of MIT is studied as a function of varying anisotropy between the intra-wire hopping ({{t}\\parallel} ) and inter-wire hopping ({{t}\\bot} ) with Rashba spin–orbit coupling. We find that as long as the anisotropy ratio (β ={{t}\\bot}/{{t}\\parallel} ) remains below 0.5, and the Fermi surface nesting is tuned to {{\\mathbf{Q}}1}=≤ft(π,0\\right) , an exotic SODW induced MIT easily develops, with its critical interaction strength increasing with increasing anisotropy. As β \\to 1 (2D system), the nesting vector switches to {{\\mathbf{Q}}2}=≤ft(π,π \\right) , making this state again suitable for an isotropic MIT. Finally, we discuss various physical consequences and possible applications of the directional dependent MIT.

  15. A density functional study of the spin state energetics of polypyrazolylborato complexes of first-row transition metals.

    PubMed

    Gruden-Pavlović, M; Stepanović, S; Perić, M; Güell, M; Swart, M

    2014-07-28

    Density Functional Theory (DFT) was used to analyse and explain spin state energetics of first-row transition metals (Mn(II), Fe(II), Co(II); Cr(III), Mn(III), Fe(III), Co(III); Mn(IV)) in polypyrazolylborato complexes. We explored the effects of substitutions at the 3 and 5 positions of the pyrazolyl rings, as well as the influence of Jahn-Teller (JT) distortions on spin-state switching. Although the stabilizations due to JT distortion are sometimes substantial, this does not lead to switching of the spin ground-state. On the other hand, electron withdrawing or donating substituents do lead to significant changes in the spin-crossover (SCO) properties of the investigated complexes. PMID:24647963

  16. A Framework for Characterizing the Atmospheres of Low-mass Low-density Transiting Planets

    NASA Astrophysics Data System (ADS)

    Fortney, Jonathan J.; Mordasini, Christoph; Nettelmann, Nadine; Kempton, Eliza M.-R.; Greene, Thomas P.; Zahnle, Kevin

    2013-09-01

    We perform modeling investigations to aid in understanding the atmospheres and composition of small planets of ~2-4 Earth radii, which are now known to be common in our Galaxy. GJ 1214b is a well-studied example whose atmospheric transmission spectrum has been observed by many investigators. Here we take a step back from GJ 1214b to investigate the role that planetary mass, composition, and temperature play in impacting the transmission spectra of these low-mass low-density (LMLD) planets. Under the assumption that these planets accrete modest hydrogen-dominated atmospheres and planetesimals, we use population synthesis models to show that predicted metal enrichments of the H/He envelope are high, with metal mass fraction Z env values commonly 0.6-0.9, or ~100-400+ times solar. The high mean molecular weight of such atmospheres (μ ≈ 5-12) would naturally help to flatten the transmission spectrum of most LMLD planets. The high metal abundance would also provide significant condensible material for cloud formation. It is known that the H/He abundance in Uranus and Neptune decreases with depth, and we show that atmospheric evaporation of LMLD planets could expose atmospheric layers with gradually higher Z env. However, values of Z env close to solar composition can also arise, so diversity should be expected. Photochemically produced hazes, potentially due to methane photolysis, are another possibility for obscuring transmission spectra. Such hazes may not form above T eq of ~800-1100 K, which is testable if such warm, otherwise low mean molecular weight atmospheres are stable against atmospheric evaporation. We find that available transmission data are consistent with relatively high mean molecular weight atmospheres for GJ 1214b and "warm Neptune" GJ 436b. We examine future prospects for characterizing GJ 1214b with Hubble and the James Webb Space Telescope.

  17. A FRAMEWORK FOR CHARACTERIZING THE ATMOSPHERES OF LOW-MASS LOW-DENSITY TRANSITING PLANETS

    SciTech Connect

    Fortney, Jonathan J.; Nettelmann, Nadine; Mordasini, Christoph; Kempton, Eliza M.-R.; Greene, Thomas P.; Zahnle, Kevin

    2013-09-20

    We perform modeling investigations to aid in understanding the atmospheres and composition of small planets of ∼2-4 Earth radii, which are now known to be common in our Galaxy. GJ 1214b is a well-studied example whose atmospheric transmission spectrum has been observed by many investigators. Here we take a step back from GJ 1214b to investigate the role that planetary mass, composition, and temperature play in impacting the transmission spectra of these low-mass low-density (LMLD) planets. Under the assumption that these planets accrete modest hydrogen-dominated atmospheres and planetesimals, we use population synthesis models to show that predicted metal enrichments of the H/He envelope are high, with metal mass fraction Z{sub env} values commonly 0.6-0.9, or ∼100-400+ times solar. The high mean molecular weight of such atmospheres (μ ≈ 5-12) would naturally help to flatten the transmission spectrum of most LMLD planets. The high metal abundance would also provide significant condensible material for cloud formation. It is known that the H/He abundance in Uranus and Neptune decreases with depth, and we show that atmospheric evaporation of LMLD planets could expose atmospheric layers with gradually higher Z{sub env}. However, values of Z{sub env} close to solar composition can also arise, so diversity should be expected. Photochemically produced hazes, potentially due to methane photolysis, are another possibility for obscuring transmission spectra. Such hazes may not form above T{sub eq} of ∼800-1100 K, which is testable if such warm, otherwise low mean molecular weight atmospheres are stable against atmospheric evaporation. We find that available transmission data are consistent with relatively high mean molecular weight atmospheres for GJ 1214b and 'warm Neptune' GJ 436b. We examine future prospects for characterizing GJ 1214b with Hubble and the James Webb Space Telescope.

  18. Global characteristics of the upper transition height derived from the topside Alouette/ISIS topside sounder electron density profiles, the Formosat-3/COSMIC density profiles and the IRI ion composition model

    NASA Astrophysics Data System (ADS)

    Truhlik, Vladimir; Triskova, Ludmila; Benson, Robert; Bilitza, Dieter; Chu, Philip; Richards, Phil G.; Wang, Yongli

    The upper transition height (Ht) (the altitude of the transition from heavy atomic ions to light ions or in the simplest form the transition from O+ to H+) is an important parameter, representing the boundary between the ionosphere and the plasmasphere. Ht is very sensitive to various geophysical parameters, like solar and magnetic activity and strongly depends on latitude and local time. There were numerous studies of this parameter in past decades. In spite of these efforts, no model satisfactorily represents this parameter so far. Moreover, surprising evidence of very low transition heights during the last prolonged solar minimum, of a level never obtained before, have been reported. We investigate the upper transition height on the global scale. We made progress in processing large data sets of Ht deduced from the Alouette/ISIS topside sounder and from the Formosat-3/COSMIC vertical electron-density profiles Ne(h) using the theoretical Global Plasma Ionosphere Density (GPID) model (Webb and Essex, 2004) and a revised non-linear function describing the scale height vs. altitude (Titheridge, 1976) to fit the vertical density profiles to the observed profiles and to determine the upper transition height. Since both methods require the plasma temperatures and their gradients as input, these are calculated using the IRI2012 model. Both methods are verified using a large amount of electron and ion density profiles simulated by the FLIP theoretical model and their accuracy is discussed. We compare the results from Alouette/ISIS and Formosat-3/COSMIC and present a global distribution of the calculated Ht and its dependence on geophysical parameters. Finally we compare it with Ht calculated using the IRI ion composition model. Titheridge, J.E., 1976. Ion Transition Heights from Topside Electron-Density Profiles. Planetary and Space Science 24 (3), 229-245. Webb, P.A., Essex, E.A., 2004. A dynamic global model of the plasmasphere. Journal of Atmospheric and Solar

  19. Excited-state quantum phase transitions in systems with two degrees of freedom: Level density, level dynamics, thermal properties

    SciTech Connect

    Stránský, Pavel; Macek, Michal; Cejnar, Pavel

    2014-06-15

    Quantum systems with a finite number of freedom degrees f develop robust singularities in the energy spectrum of excited states as the system’s size increases to infinity. We analyze the general form of these singularities for low f, particularly f=2, clarifying the relation to classical stationary points of the corresponding potential. Signatures in the smoothed energy dependence of the quantum state density and in the flow of energy levels with an arbitrary control parameter are described along with the relevant thermodynamical consequences. The general analysis is illustrated with specific examples of excited-state singularities accompanying the first-order quantum phase transition. -- Highlights: •ESQPTs found in infinite-size limit of systems with low numbers of freedom degrees f. •ESQPTs related to non-analytical evolutions of classical phase–space properties. •ESQPT signatures analyzed for general f, particularly f=2, extending known case f=1. •ESQPT signatures identified in smoothened density and flow of energy spectrum. •ESQPTs shown to induce a new type of thermodynamic anomalies.

  20. Effect of heating rate, polymer concentration, and cross-linking density on volume phase transition of microgels

    NASA Astrophysics Data System (ADS)

    Streletzky, Kiril A.; McKenna, John T.; Benmerzouga, Imaan

    2010-03-01

    The structure and dynamics of crosslinked hydroxypropylcellulose nanoparticles (microgels) was studied by dynamic light scattering below and above the volume phase transition temperature Tv. Microgels were synthesized at different polymer, salt concentration and varying cross-linking density. The microgel size was found to strongly depend on polymer concentration. The effective cross linking density affected the monodispersity of microgels. Both nearly exponential and highly non-exponential spectra were systematically analyzed by spectral time moment analysis below and above Tv. The angular dependence of the spectra was studied to check the diffusive nature of the observed spectral modes. The analysis below Tv revealed one or two faster modes (depending on synthesis parameters) with diffusive characteristics and apparent radii of 20-30 and 150-650nm and in some cases a slower mode which was independent of the scattering angle and reminiscent of the slow polymer mode observed in identical non-crosslinked solutions. The analysis of the data above Tv yielded strong dependence on the heating rate. One step fast heating resulted in disappearance of the smaller microgel particles and deswelling of large ones down to 80-150nm. Under slow multistep heating both microgel-identified modes remain present while the larger microgels grow in size to 800-900nm.

  1. Superfluid density and Berezinskii-Kosterlitz-Thouless transition of a spin-orbit-coupled Fulde-Ferrell superfluid

    SciTech Connect

    Cao, Ye; Liu, Xia -Ji; He, Lianyi; Long, Gui -Lu; Hu, Hui

    2015-02-09

    We theoretically investigate the superfluid density and Berezinskii-Kosterlitz-Thouless (BKT) transition of a two-dimensional Rashba spin-orbit-coupled atomic Fermi gas with both in-plane and out-of-plane Zeeman fields. It was recently predicted that, by tuning the two Zeeman fields, the system may exhibit different exotic Fulde-Ferrell (FF) superfluid phases, including the gapped FF, gapless FF, gapless topological FF, and gapped topological FF states. Due to the FF paring, we show that the superfluid density (tensor) of the system becomes anisotropic. When an in-plane Zeeman field is applied along the x direction, the tensor component along the y direction ns,yy is generally larger than ns,xx in most parameter space. At zero temperature, there is always a discontinuity jump in ns,xx as the system evolves from a gapped FF into a gapless FF state. With increasing temperature, such a jump is gradually washed out. The critical BKT temperature has been calculated as functions of the spin-orbit-coupling strength, interatomic interaction strength, and in-plane and out-of-plane Zeeman fields. We predict that the novel FF superfluid phases have a significant critical BKT temperature, typically at the order of 0.1TF, where TF is the Fermi degenerate temperature. Furthermore, their observation is within the reach of current experimental techniques in cold-atom laboratories.

  2. Superfluid density and Berezinskii-Kosterlitz-Thouless transition of a spin-orbit-coupled Fulde-Ferrell superfluid

    DOE PAGES

    Cao, Ye; Liu, Xia -Ji; He, Lianyi; Long, Gui -Lu; Hu, Hui

    2015-02-09

    We theoretically investigate the superfluid density and Berezinskii-Kosterlitz-Thouless (BKT) transition of a two-dimensional Rashba spin-orbit-coupled atomic Fermi gas with both in-plane and out-of-plane Zeeman fields. It was recently predicted that, by tuning the two Zeeman fields, the system may exhibit different exotic Fulde-Ferrell (FF) superfluid phases, including the gapped FF, gapless FF, gapless topological FF, and gapped topological FF states. Due to the FF paring, we show that the superfluid density (tensor) of the system becomes anisotropic. When an in-plane Zeeman field is applied along the x direction, the tensor component along the y direction ns,yy is generally larger thanmore » ns,xx in most parameter space. At zero temperature, there is always a discontinuity jump in ns,xx as the system evolves from a gapped FF into a gapless FF state. With increasing temperature, such a jump is gradually washed out. The critical BKT temperature has been calculated as functions of the spin-orbit-coupling strength, interatomic interaction strength, and in-plane and out-of-plane Zeeman fields. We predict that the novel FF superfluid phases have a significant critical BKT temperature, typically at the order of 0.1TF, where TF is the Fermi degenerate temperature. Furthermore, their observation is within the reach of current experimental techniques in cold-atom laboratories.« less

  3. Theoretical study on spin-forbidden transitions of osmium complexes by two-component relativistic time-dependent density functional theory

    NASA Astrophysics Data System (ADS)

    Imamura, Yutaka; Kamiya, Muneaki; Nakajima, Takahito

    2016-03-01

    We study spin-forbidden transitions of Os polypyridyl sensitizers by two-component relativistic time-dependent density functional theory with the spin-orbit interaction based on Tamm-Dancoff approximation. The absorption spectra, including spin-forbidden-transition peaks, for the Os complexes are reasonably reproduced in comparison with the experimental ones. The extension of the conjugated lengths in the Os complexes is investigated and found to be effective to enhance photo absorption for spin-allowed transitions as well as spin-forbidden ones. This study provides fruitful information for a design of new dyes in terms of conjugation lengths.

  4. Methods for directly determining the two-electron reduced density matrix with applications to quantum phase transitions and chemical reactions

    NASA Astrophysics Data System (ADS)

    Schwerdtfeger, Christine Ann

    An N-particle system can be described without approximation using a two-particle reduced density matrix (2-RDM) if the particles are indistinguishable and interact pairwise. If a 2-RDM is determined without using an N-particle wavefunction, the computational advantage of using a two-particle representation is realized. Directly minimizing the energy as a functional of the 2-RDM, however, does not yield a 2-RDM that describes an N -particle system (N-representable). In this thesis we discuss two approaches for determining approximately N-representable 2-RDMS without using wavefunctions. In the first approach, known as the variational 2-RDM method, we minimize the energy as a function of the 2-RDM while explicitly enforcing a subset of N-representability conditions on the 2-RDM to obtain a lower bound to the exact energy. We apply this approach to the strongly correlated quantum phase transition in the 1D transverse Ising model and demonstrate that compared to the exact solution, the variational 2-RDM method provides an accurate description of the Ising lattice and is an alternative tool for locating a quantum phase transition using only the ground electronic state. The second approach used in this work is the parametric 2-RDM method. The 2-RDM is parameterized using a reference 2-RDM and a subset of N-representability conditions. We apply the method to several isomerization reactions including those of oxywater, ammonia oxide, carbonic acid and diazene. Results obtained using the parametric 2-RDM method reproduce experimental results in predicting the equilibrium ratio of cis- to trans-carbonic acid isomers and describe the multireference transition state in the isomerization of diazene as well as multireference wavefunction methods. We extend the 2-RDM parameterization to describe electronic systems in arbitrary spin states and demonstrate similar accuracy at equilibrium and nonequilibrium geometries as was seen in describing singlet electronic states. Lastly, we

  5. Density functional theory study of interaction, bonding and affinity of group IIb transition metal cations with nucleic acid bases

    NASA Astrophysics Data System (ADS)

    Bagchi, Sabyasachi; Mandal, Debasish; Ghosh, Deepanwita; Das, Abhijit K.

    2012-05-01

    The structure, bonding, and energetics of the complexes obtained from the interaction between the most stable tautomeric forms of free DNA and RNA bases and Zn2+, Cd2+ and Hg2+ cations have been studied using density functional B3LYP method. The 6-311+G (2df, 2p) basis set along with LANL2DZ pseudopotentials for the cations are used in the calculations. The tautomerization paths of the nucleobases are investigated and transition states between the tautomeric forms of the free bases are located. The relative stability of the complexes and the tautomers of the free nucleobases are discussed referring to MIA and relative energy values. For uracil, thymine and adenine, interaction of the metal cations with the most stable tautomers form the least stable molecular complexes. For cytosine and guanine, the stability of the metalated complexes differs significantly. The enthalpy (ΔH), entropy (TΔS) and free energy (ΔG) of the complexes at 298 K have also been calculated.

  6. Study of MgxCd1-xO applying density functional theory: Stability, structural phase transition and electronic properties

    NASA Astrophysics Data System (ADS)

    Joshi, K. B.; Paliwal, U.; Galav, K. L.; Trivedi, D. K.; Bredow, T.

    2013-08-01

    Stability of B1 and B2 phases of MgxCd1-xO is studied by calculating the formation energy within the framework of density functional theory applying the crystalline-orbital program package. Structural and electronic properties of the two polymorphs are reported for x=0.25, 0.50 and 0.75. The equilibrium lattice constants and bulk moduli are computed. Enthalpy calculations show pressure induced B1→B2 phase transitions at 92 GPa, 138 GPa and 212 GPa, respectively, for Mg0.25Cd0.75O, Mg0.50Cd0.50O and Mg0.75Cd0.25O compositions. Formation energy of ternary oxides in the B1 phase is negative with respect to mixing of B2-MgO with B1-CdO. Mixing B1-MgO with B2-CdO also leads to negative formation energy in Cd rich B1 phase ternary oxides (0≤x≤0.5). Band structure calculations predict direct band gaps in the B1 phase and indirect band gaps in the B2 phase ternary oxides. Mulliken population analysis is performed for the two polymorphs to study the charge transfer.

  7. A Comparison of Density Functional Theory with Ab initio Approaches for Systems Involving First Transition Row Metals

    NASA Technical Reports Server (NTRS)

    Ricca, Alessandra; Bauschlicher, Charles W.; Langhoff, Stephen R. (Technical Monitor)

    1994-01-01

    Density functional theory (DFT) is found to give a better description of the geometries and vibrational frequencies of FeL and FeL(sup +) systems than second order Moller Plesset perturbation theory (MP2). Namely, the DFT correctly predicts the shift in the CO vibrational frequency between free CO and the Sigma(sup -) state of FeCO and yields a good result for the Fe-C distance in the quartet states of FeCH4(+) 4 These are properties where the MP2 results are unsatisfactory. Thus DFT appears to be an excellent approach for optimizing the geometries and computing the zero-point energies of systems containing first transition row atoms. Because the DFT approach is biased in favor of the 3d(exp 7) occupation, whereas the more traditional approaches are biased in favor of the 3d(exp 6) occupation, differences are found in the relative ordering of states. It is shown that if the dissociation is computed to the most appropriate atomic asymptote and corrected to the ground state asymptote using the experimental separations, the DFT results are in good agreement with high levels of theory. The energetics at the DFT level are much superior to the MP2 and in most cases in good agreement with high levels of theory.

  8. Detailed investigation of the phase transition in KxP4W8O32 and experimental arguments for a charge density wave due to hidden nesting

    NASA Astrophysics Data System (ADS)

    Kolincio, Kamil; Pérez, Olivier; Hébert, Sylvie; Fertey, Pierre; Pautrat, Alain

    2016-06-01

    Detailed structural and magnetotransport properties of monophosphate tungsten bronze Kx(PO2)4(WO3)8 single crystals are reported. Both galvanomagnetic and thermal properties are shown to be consistent with a charge density wave electronic transition due to hidden nesting of the quasi-1D portion of the Fermi surface. We also observe the enhancement of electronic anisotropy due to reconstruction of the Fermi surface at the Peierls transition. The resistivity presents a thermal hysteresis suggesting a first-order nature characteristic of a strong-coupling scenario. However, other measurements such as the change of carrier density demonstrate a second-order Peierls scenario with weak-coupling features. We suggest that the structural transition driven by the residual strain in the K-P-O environment is responsible for the resistivity hysteresis and modifies the Fermi surface which then helps the rise to the second-order Peierls instability.

  9. Multiconfiguration Pair-Density Functional Theory: A Fully Translated Gradient Approximation and Its Performance for Transition Metal Dimers and the Spectroscopy of Re2Cl8(2-).

    PubMed

    Carlson, Rebecca K; Truhlar, Donald G; Gagliardi, Laura

    2015-09-01

    We extend the on-top density functional of multiconfiguration pair-density functional theory (MC-PDFT) to include the gradient of the on-top density as well as the gradient of the density. We find that the theory is reasonably stable to this extension; furthermore, it provides improved accuracy for molecules containing transition metals. We illustrate the extended on-top density functionals by applying them to Cr2, Cu2, Ag2, Os2, and Re2Cl8(2-) as well as to our previous database of 56 data for bond dissociation energies, barrier heights, reaction energies, proton affinities, and the water dimer. The performance of MC-PDFT is comparable to or better than that of CASPT2. PMID:26575903

  10. Effect of pulse slippage on density transition-based resonant third-harmonic generation of short-pulse laser in plasma

    NASA Astrophysics Data System (ADS)

    Thakur, Vishal; Kant, Niti

    2016-08-01

    The resonant third-harmonic generation of a self-focusing laser in plasma with a density transition was investigated. Because of self-focusing of the fundamental laser pulse, a transverse intensity gradient was created, which generated a plasma wave at the fundamental wave frequency. Phase matching was satisfied by using a Wiggler magnetic field, which provided additional angular momentum to the third-harmonic photon to make the process resonant. An enhancement was observed in the resonant third-harmonic generation of an intense short-pulse laser in plasma embedded with a magnetic Wiggler with a density transition. A plasma density ramp played an important role in the self-focusing, enhancing the third-harmonic generation in plasma. We also examined the effect of the Wiggler magnetic field on the pulse slippage of the third-harmonic pulse in plasma. The pulse slippage was due to the group-velocity mismatch between the fundamental and third-harmonic pulses.

  11. Benchmark Calculations of Energetic Properties of Groups 4 and 6 Transition Metal Oxide Nanoclusters Including Comparison to Density Functional Theory.

    PubMed

    Fang, Zongtang; Both, Johan; Li, Shenggang; Yue, Shuwen; Aprà, Edoardo; Keçeli, Murat; Wagner, Albert F; Dixon, David A

    2016-08-01

    The heats of formation and the normalized clustering energies (NCEs) for the group 4 and group 6 transition metal oxide (TMO) trimers and tetramers have been calculated by the Feller-Peterson-Dixon (FPD) method. The heats of formation predicted by the FPD method do not differ much from those previously derived from the NCEs at the CCSD(T)/aT level except for the CrO3 nanoclusters. New and improved heats of formation for Cr3O9 and Cr4O12 were obtained using PW91 orbitals instead of Hartree-Fock (HF) orbitals. Diffuse functions are necessary to predict accurate heats of formation. The fluoride affinities (FAs) are calculated with the CCSD(T) method. The relative energies (REs) of different isomers, NCEs, electron affinities (EAs), and FAs of (MO2)n (M = Ti, Zr, Hf, n = 1-4) and (MO3)n (M = Cr, Mo, W, n = 1-3) clusters have been benchmarked with 55 exchange-correlation density functional theory (DFT) functionals including both pure and hybrid types. The absolute errors of the DFT results are mostly less than ±10 kcal/mol for the NCEs and the EAs and less than ±15 kcal/mol for the FAs. Hybrid functionals usually perform better than the pure functionals for the REs and NCEs. The performance of the two types of functionals in predicting EAs and FAs is comparable. The B1B95 and PBE1PBE functionals provide reliable energetic properties for most isomers. Long range corrected pure functionals usually give poor FAs. The standard deviation of the absolute error is always close to the mean errors, and the probability distributions of the DFT errors are often not Gaussian (normal). The breadth of the distribution of errors and the maximum probability are dependent on the energy property and the isomer. PMID:27384926

  12. First principles density functional calculation of magnetic moment and hyperfine fields of dilute transition metal impurities in Gd host

    NASA Astrophysics Data System (ADS)

    Mohanta, S. K.; Mishra, S. N.; Srivastava, S. K.

    2014-04-01

    We present first principles calculations of electronic structure and magnetic properties of dilute transition metal (3d, 4d and 5d) impurities in a Gd host. The calculations have been performed within the density functional theory using the full potential linearized augmented plane wave technique and the GGA+U method. The spin and orbital contributions to the magnetic moment and the hyperfine fields have been computed. We find large magnetic moments for 3d (Ti-Co), 4d (Nb-Ru) and 5d (Ta-Os) impurities with magnitudes significantly different from the values estimated from earlier mean field calculation [J. Magn. Magn. Mater. 320 (2008) e446-e449]. The exchange interaction between the impurity and host Gd moments is found to be positive for early 3d elements (Sc-V) while in all other cases an anti-ferromagnetic coupling is observed. The trends for the magnetic moment and hyperfine field of d-impurities in Gd show qualitative difference with respect to their behavior in Fe, Co and Ni. The calculated total hyperfine field, in most cases, shows excellent agreement with the experimental results. A detailed analysis of the Fermi contact hyperfine field has been made, revealing striking differences for impurities having less or more than half filled d-shell. The impurity induced perturbations in host moments and the change in the global magnetization of the unit cell have also been computed. The variation within each of the d-series is found to correlate with the d-d hybridization strength between the impurity and host atoms.

  13. Benchmark Calculations of Energetic Properties of Groups 4 and 6 Transition Metal Oxide Nanoclusters Including Comparison to Density Functional Theory.

    PubMed

    Fang, Zongtang; Both, Johan; Li, Shenggang; Yue, Shuwen; Aprà, Edoardo; Keçeli, Murat; Wagner, Albert F; Dixon, David A

    2016-08-01

    The heats of formation and the normalized clustering energies (NCEs) for the group 4 and group 6 transition metal oxide (TMO) trimers and tetramers have been calculated by the Feller-Peterson-Dixon (FPD) method. The heats of formation predicted by the FPD method do not differ much from those previously derived from the NCEs at the CCSD(T)/aT level except for the CrO3 nanoclusters. New and improved heats of formation for Cr3O9 and Cr4O12 were obtained using PW91 orbitals instead of Hartree-Fock (HF) orbitals. Diffuse functions are necessary to predict accurate heats of formation. The fluoride affinities (FAs) are calculated with the CCSD(T) method. The relative energies (REs) of different isomers, NCEs, electron affinities (EAs), and FAs of (MO2)n (M = Ti, Zr, Hf, n = 1-4) and (MO3)n (M = Cr, Mo, W, n = 1-3) clusters have been benchmarked with 55 exchange-correlation density functional theory (DFT) functionals including both pure and hybrid types. The absolute errors of the DFT results are mostly less than ±10 kcal/mol for the NCEs and the EAs and less than ±15 kcal/mol for the FAs. Hybrid functionals usually perform better than the pure functionals for the REs and NCEs. The performance of the two types of functionals in predicting EAs and FAs is comparable. The B1B95 and PBE1PBE functionals provide reliable energetic properties for most isomers. Long range corrected pure functionals usually give poor FAs. The standard deviation of the absolute error is always close to the mean errors, and the probability distributions of the DFT errors are often not Gaussian (normal). The breadth of the distribution of errors and the maximum probability are dependent on the energy property and the isomer.

  14. Metastable liquid-liquid phase transition in a single-component system with only one crystal phase and no density anomaly

    NASA Astrophysics Data System (ADS)

    Franzese, G.; Malescio, G.; Skibinsky, A.; Buldyrev, S. V.; Stanley, H. E.

    2002-11-01

    We investigate the phase behavior of a single-component system in three dimensions with spherically-symmetric, pairwise-additive, soft-core interactions with an attractive well at a long distance, a repulsive soft-core shoulder at an intermediate distance, and a hard-core repulsion at a short distance, similar to potentials used to describe liquid systems such as colloids, protein solutions, or liquid metals. We showed [Nature (London) 409, 692 (2001)] that, even with no evidence of the density anomaly, the phase diagram has two first-order fluid-fluid phase transitions, one ending in a gas-low-density-liquid (LDL) critical point, and the other in a gas-high-density-liquid (HDL) critical point, with a LDL-HDL phase transition at low temperatures. Here we use integral equation calculations to explore the three-parameter space of the soft-core potential and perform molecular dynamics simulations in the interesting region of parameters. For the equilibrium phase diagram, we analyze the structure of the crystal phase and find that, within the considered range of densities, the structure is independent of the density. Then, we analyze in detail the fluid metastable phases and, by explicit thermodynamic calculation in the supercooled phase, we show the absence of the density anomaly. We suggest that this absence is related to the presence of only one stable crystal structure.

  15. Charge-density-wave ordering in the metal-insulator transition compound PrRu{sub 4}P{sub 12}

    SciTech Connect

    Lee, C.H.; Matsuhata, H.; Yamaguchi, H.; Sekine, C.; Kihou, K.; Suzuki, T.; Noro, T.; Shirotani, I.

    2004-10-15

    X-ray and electron diffraction measurements on the metal-insulator (M-I) transition compound PrRu{sub 4}P{sub 12} have revealed a periodic ordering of charge density around the Pr atoms. It is found that the ordering is associated with the onset of a low temperature insulator phase. These conclusions are supported by the facts that the space group of the crystal structure transforms from Im3 to Pm3 below the M-I transition temperature and also that the temperature dependence of the superlattice peaks in the insulator phase follows the squared BCS function. The M-I transition could be originated from the perfect nesting of the Fermi surface and/or the instability of the f electrons.

  16. Incommensurate spin-density wave and magnetic lock-in transition in CaFe{sub 4}As{sub 3}.

    SciTech Connect

    Manuel, P.; Chapon, L. C.; Todorov, I. S.; Chung, D. Y.; Castellan, J.-P.; Rosenkranz, S.; Osborn, R.; Toledano, P.; Kanatzidis, M. G.; Materials Science Division; Rutherford Appleton Lab.; Univ. of Picardie; Northwestern Univ.

    2010-05-01

    The magnetic structure for the recently synthesized iron-arsenide compound CaFe4As3 has been studied by neutron-powder diffraction. Long-range magnetic order is detected below 85 K, with an incommensurate modulation described by the propagation vector k=(0,?,0), ??0.39. Below ?25 K, our measurements detect a first-order phase transition where ? locks into the commensurate value 3/8. A model of the magnetic structure is proposed for both temperature regimes, based on Rietveld refinements of the powder data and symmetry considerations. The structures correspond to longitudinal spin-density waves with magnetic moments directed along the b axis. A Landau analysis captures the change in thermodynamic quantities observed at the two magnetic transitions, in particular, the drop in resistivity at the lock-in transition.

  17. Design of spin-forbidden transitions for polypyridyl metal complexes by time-dependent density functional theory including spin-orbit interaction.

    PubMed

    Kanno, Shohei; Imamura, Yutaka; Hada, Masahiko

    2016-05-25

    We explore spin-forbidden transitions for a Ru dye with an N3 skeleton and an Fe dye with a DX1 skeleton by time-dependent density functional theory with spin-orbit interaction. The modified N3-based Ru dye with iodine anions has an absorption edge in the long wavelength region which is not observed in the original N3 dye. The long wavelength absorption edge originates from the spin-orbit interaction with iodine. Although the Fe dye has a small spin-orbit interaction, because of less spin-orbit interaction from the light metal, spin-forbidden transitions also occur for DX1-based Fe dye systems with iodine anions. This result indicates that the introduction of iodine can strengthen the spin-orbit interaction for a dye sensitizer and offers a new approach for designing spin-forbidden transitions.

  18. Precisely measuring the density of small transiting exoplanets with particular emphasis on longer period planet using the HARPS-N spectrograph

    NASA Astrophysics Data System (ADS)

    Buchhave, Lars A.

    2015-08-01

    The majority of exoplanets discovered by the Kepler Mission have sizes that range between 1-4 Earth radii, populating a regime of planets with no Solar System analogues. This regime is critical for understanding the frequency of potentially habitable worlds and to help inform planet formation theories, because it contains the transition from lower-density planets with extended H/He envelopes to higher-density rocky planets with compact atmospheres. HARPS-N is an ultra-stable high-resolution spectrograph optimized for the measurement of precise radial velocities, yielding precise planetary masses and thus densities of small transiting exoplanets. In this talk, I will review the progress to populate the mass-radius parameter space with precisely measured densities of small planets. I will in particular focus on the latest HARPS-N results and their implication for our understanding of these super-Earth and small Neptune type planets.Additionally, I will discuss our progress to measure the masses of longer period sub-Neptune sized planets. In Buchhave el al. 2014, we found suggestive observational evidence that the transition from rocky to gaseous planets might depend on the orbital period, such that larger planets further away from their host star could be massive planets without a large gaseous envelope. To test this hypothesis, we have used HARPS-N to observe longer period planet candidates to determine whether they are in fact massive rocky planets or if they have extended H/He envelopes and thus lower bulk densities.HARPS-N at the Telescopio Nazionale Galileo, La Palma is an international collaboration and was funded by the Swiss Space Office, the Harvard Origin of Life Initiative, the Scottish Universities Physics Alliance, the University of Geneva, the Smithsonian Astrophysical Observatory, and the Italian National Astrophysical Institute, University of St. Andrews, Queens University Belfast, and University of Edinburgh.

  19. Very low density planets around Kepler-51 revealed with transit timing variations and an anomaly similar to a planet-planet eclipse event

    SciTech Connect

    Masuda, Kento

    2014-03-01

    We present an analysis of the transit timing variations (TTVs) in the multi-transiting planetary system around Kepler-51 (KOI-620). This system consists of two confirmed transiting planets, Kepler-51b (P {sub b} = 45.2 days) and Kepler-51c (P {sub c} = 85.3 days), and one transiting planet candidate KOI-620.02 (P {sub 02} = 130.2 days), which lie close to a 1: 2: 3 resonance chain. Our analysis shows that their TTVs are consistently explained by the three-planet model, and constrains their masses as M{sub b}=2.1{sub −0.8}{sup +1.5} M{sub ⊕} (Kepler-51b), M {sub c} = 4.0 ± 0.4 M {sub ⊕} (Kepler-51c), and M {sub 02} = 7.6 ± 1.1 M {sub ⊕} (KOI-620.02), thus confirming KOI-620.02 as a planet in this system. The masses inferred from the TTVs are rather small compared to the planetary radii based on the stellar density and planet-to-star radius ratios determined from the transit light curves. Combining these estimates, we find that all three planets in this system have densities among the lowest determined, ρ {sub p} ≲ 0.05 g cm{sup –3}. With this feature, the Kepler-51 system serves as another example of low-density compact multi-transiting planetary systems. We also identify a curious feature in the archived Kepler light curve during the double transit of Kepler-51b and KOI-620.02, which could be explained by their overlapping on the stellar disk (a planet-planet eclipse). If this is really the case, the sky-plane inclination of KOI-620.02's orbit relative to that of Kepler-51b is given by ΔΩ=−25.3{sub −6.8}{sup +6.2} deg, implying significant misalignment of their orbital planes. This interpretation, however, seems unlikely because such an event that is consistent with all of the observations is found to be exceedingly rare.

  20. Impact of structural defect density on gettering of transition metal impurities during phosphorus emitter diffusion in multi-crystalline silicon solar cell processing

    NASA Astrophysics Data System (ADS)

    Park, Yongkook; Lu, Jinggang; Park, Jin-Hong; Rozgonyi, George

    2015-07-01

    The impact of structural defect density on gettering of transition metal impurities during phosphorous emitter diffusion has been investigated using a pair of multi-crystalline silicon (mc-Si) wafers. Chromium (Cr) impurities incorporated during growth were identified by deep level transient spectroscopy (DLTS) and used to evaluate the gettering efficiency. The Cr impurity concentration in the low defect density region of mc-Si wafers was reduced from ~3.5 × 1013 cm-3 to ~1.7 × 1012 cm-3 after phosphorous diffusion gettering (PDG), while for the high defect density region, there is no appreciable variation in the Cr concentration which only changed from ~3.0 to ~2.2 × 1012 cm-3 following PDG. It was concluded that the gettering process is not effective for highly defective regions of mc-Si wafers due to the ineffective impurity release from structural defects during the PDG process. [Figure not available: see fulltext.

  1. The effect of feed withdrawal and crating density in transit on metabolism and meat quality of broilers at slaughter weight.

    PubMed

    Delezie, E; Swennen, Q; Buyse, J; Decuypere, E

    2007-07-01

    Commercial broilers are exposed to a number of stressors prior to slaughter, including feed deprivation, crating density (high vs. low), and transportation. Hence, the individual and additive or overruling effects of these stressors on welfare and energy metabolism were examined. Live weight gain, rectal temperature, physiological responses, and meat quality of broilers were determined. The fasting of broilers before being transported resulted in a decrease of triglycerides, uric acid, and triiodothyronine concentrations, indicating a negative energy balance. Feed withdrawal was also associated with a reduction in body weight, and highest body weight losses were observed after being fasted for 13 h. For some parameters there was a combined effect of feed withdrawal and crating density, whereas for others the crating density overruled the effect of previous feed withdrawal: broilers that had no access to feed before being transported had higher thyroxine and lower lactate concentrations (only at high crating density) compared with their fed counterparts before the transport process, indicating the combined effect of both actions. The distinction due to the feeding pattern could no longer be observed for the plasma uric acid, nonesterified fatty acids, triglycerides, and triiodothyronine concentrations because it was overruled by the transport effect, especially if broilers were transported at high crating density. Plasma corticosterone concentrations increased as a consequence of the procedure of transportation and peaked if broilers were crated at high density. In our study, no significant effect of preslaughter stressors on meat quality, plasma creatine kinase activity, or lipid peroxidation levels were noticed. It can be concluded that transportation at high stocking densities should be avoided to reduce economic losses and stress to broilers. Plasma hormone as well as metabolites, rectal temperature, and heat shock protein 70 mRNA all indicated the high stress

  2. Zone-Folded Phonons and the Commensurate-Incommensurate Charge-Density-Wave Transition in 1T-TaSe2 Thin Films.

    PubMed

    Samnakay, R; Wickramaratne, D; Pope, T R; Lake, R K; Salguero, T T; Balandin, A A

    2015-05-13

    Bulk 1T-TaSe2 exhibits unusually high charge density wave (CDW) transition temperatures of 600 and 473 K below which the material exists in the incommensurate (I-CDW) and the commensurate (C-CDW) charge-density-wave phases, respectively. The (13)(1/2) × (13)(1/2) C-CDW reconstruction of the lattice coincides with new Raman peaks resulting from zone-folding of phonon modes from middle regions of the original Brillouin zone back to Γ. The C-CDW transition temperatures as a function of film thickness are determined from the evolution of these new Raman peaks, and they are found to decrease from 473 to 413 K as the film thicknesses decrease from 150 to 35 nm. A comparison of the Raman data with ab initio calculations of both the normal and C-CDW phases gives a consistent picture of the zone-folding of the phonon modes following lattice reconstruction. The Raman peak at ∼154 cm(-1) originates from the zone-folded phonons in the C-CDW phase. In the I-CDW phase, the loss of translational symmetry coincides with a strong suppression and broadening of the Raman peaks. The observed change in the C-CDW transition temperature is consistent with total energy calculations of bulk and monolayer 1T-TaSe2. PMID:25927475

  3. Homogeneous nucleation in vapor-liquid phase transition of Lennard-Jones fluids: a density functional theory approach.

    PubMed

    Ghosh, Satinath; Ghosh, Swapan K

    2011-01-14

    Density functional theory (DFT) with square gradient approximation for the free energy functional and a model density profile are used to obtain an analytical expression for the size-dependent free energy of formation of a liquid drop from the vapor through the process of homogeneous nucleation, without invoking the approximations used in classical nucleation theory (CNT). The density of the liquid drop in this work is not the same as the bulk liquid density but it corresponds to minimum free energy of formation of the liquid drop. The theory is applied to study the nucleation phenomena from supersaturated vapor of Lennard-Jones fluid. The barrier height predicted by this theory is significantly lower than the same in CNT which is rather high. The density at the center of the small liquid drop as obtained through optimization is less than the bulk density which is in agreement with other earlier works. Also proposed is a sharp interface limit of the proposed DFT of nucleation, which is as simple as CNT but with a modified barrier height and this modified classical nucleation theory, as we call it, is shown to lead to improved results.

  4. MN15-L and MN-15: New Kohn-Sham Density Functionals with Board Accuracy for Main-Group and Transition Metal Chemistry and Noncovalent Interactions

    NASA Astrophysics Data System (ADS)

    Yu, Haoyu; He, Xiao; Truhlar, Donald G.; Donald G. Truhlar Team

    The accuracy of Kohn-Sham density functional theory depends on the exchange-correlation functional. Local functionals depending on only the density (ρ) , density gradient (grad), and possibly kinetic energy density (τ) have been popular because of their low cost and simplicity, but the most successful functionals for chemistry have involved nonlocal Hartree-Fock exchange (hybrid functionals). We have designed a new meta gradient approximation called MN15-L and a new hybrid meta gradient approximation called MN15 and tested them systematically for 17 absolute atomic energies, 51 noncovalent interaction energies, 56 data on transition metal atoms and molecules, and for 298 other atomic and molecular energetic data, including main-group and transition metal bond energies, ionization potentials, proton affinities, reaction barrier heights, hydrocarbon thermochemistry, excitation energies, and isomerization energies. When compared with 84 previous density MN15 and MN15-L give respectively the smallest and second smallest mean unsigned errors (MUEs, in kcal/mol) on all 422 data with errors for the 4 subsets above being: MN15: 6, 0.26, 4.4, 1.6; MN15-L: 7, 0.45, 4.3, 2.0. Third best: M06: 4, 0.35, 7.7, 2.2. Best previous local functional: M06-L: 7, 0.42, 6.0, 3.5. Other popular functionals: B3LYP: 18, 0.82, 8.2, 4.3; HSE06: 33, 0.58, 8.8, 3.6; TPSS: 18, 0.89, 7.25, 5.0; PBE, 47, 0.88, 9.1, 6.0. MN15-L also performs well for solid-state cohesive energies. This research is supported by the U.S. Department of Energy and inorganic catalyst design center from university of Minnesota.

  5. GW approximation study of late transition metal oxides: Spectral function clusters around Fermi energy as the mechanism behind smearing in momentum density

    NASA Astrophysics Data System (ADS)

    Khidzir, S. M.; Ibrahim, K. N.; Wan Abdullah, W. A. T.

    2016-05-01

    Momentum density studies are the key tool in Fermiology in which electronic structure calculations have proven to be the integral underlying methodology. Agreements between experimental techniques such as Compton scattering experiments and conventional density functional calculations for late transition metal oxides (TMOs) prove elusive. In this work, we report improved momentum densities of late TMOs using the GW approximation (GWA) which appears to smear the momentum density creating occupancy above the Fermi break. The smearing is found to be largest for NiO and we will show that it is due to more spectra surrounding the NiO Fermi energy compared to the spectra around the Fermi energies of FeO and CoO. This highlights the importance of the positioning of the Fermi energy and the role played by the self-energy term to broaden the spectra and we elaborate on this point by comparing the GWA momentum densities to their LDA counterparts and conclude that the larger difference at the intermediate level shows that the self-energy has its largest effect in this region. We finally analyzed the quasiparticle renormalization factor and conclude that an increase of electrons in the d-orbital from FeO to NiO plays a vital role in changing the magnitude of electron correlation via the self-energy.

  6. Phonon density of states of single-crystal SrF e2A s2 across the collapsed phase transition at high pressure

    NASA Astrophysics Data System (ADS)

    Wang, Y. Q.; Lu, P. C.; Wu, J. J.; Liu, J.; Wang, X. C.; Zhao, J. Y.; Bi, W.; Alp, E. E.; Park, C. Y.; Popov, D.; Jin, C. Q.; Sun, J.; Lin, J. F.

    2016-07-01

    To help our understanding of the structural and superconducting transitions in ferropnictides, partial phonon density of states (PDOS) of iron in a single-crystal SrF e2A s2 pnictide have been investigated from both out-of-plane and in-plane polarizations with respect to the basal plane of the crystal structure using nuclear resonant inelastic x-ray scattering in a high-pressure diamond anvil cell at ambient temperature. The partial PDOS of iron in the pnictide crystal changes dramatically at approximately 8 GPa, which can be associated with the tetragonal (T) to collapsed tetragonal (CT) isostructural transition as evidenced in high-pressure x-ray diffraction measurements and theoretical calculations. Across the T-CT phase transition, analysis of the PDOS spectra shows a rapid stiffening of the optical phonon modes and a dramatic increase of the Lamb-Mössbauer factor (fLM) and mean force constant which can be associated with the rapid decrease of the c axis and the anomalous expansion of the a axis. Theoretically calculated Fe partial PDOS and lattice parameters of SrF e2A s2 further reveal the strong correlation between the lattice parameters and phonons. Our results show that the T-CT transition can induce significant changes in the vibrational, elastic, and thermodynamic properties of SrF e2A s2 single crystal at high pressure.

  7. Carrier Density and Compensation in Semiconductors with Multi Dopants and Multi Transition Energy Levels: The Case of Cu Impurity in CdTe: Preprint

    SciTech Connect

    Wei, S. H.; Ma, J.; Gessert, T. A.; Chin, K. K.

    2011-07-01

    Doping is one of the most important issues in semiconductor physics. The charge carrier generated by doping can profoundly change the properties of semiconductors and their performance in optoelectronic device applications, such as solar cells. Using detailed balance theory and first-principles calculated defect formation energies and transition energy levels, we derive general formulae to calculate carrier density for semiconductors with multi dopants and multi transition energy levels. As an example, we studied CdTe doped with Cu, in which VCd, CuCd, and Cui are the dominant defects/impurities. We show that in this system, when Cu concentration increases, the doping properties of the system can change from a poor p-type, to a poorer p-type, to a better p-type, and then to a poor p-type again, in good agreement with experimental observation of CdTe-based solar cells.

  8. Method for determining the residual electron- and hole-densities about the neutrality point over the gate-controlled n ↔ p transition in graphene

    NASA Astrophysics Data System (ADS)

    Mani, Ramesh G.

    2016-01-01

    The Hall effect and the diagonal resistance, which indicates a residual resistivity ρ x x ≈ h / 4 e 2 , are experimentally examined over the p ↔ n transition about the nominal neutrality point in chemical vapor deposition (CVD) grown graphene. A distribution of neutrality potentials is invoked in conjunction with multi-carrier conduction to model the experimental observations. From the modeling, we extract the effective residual electron- and hole-densities around the nominal neutrality point. The results indicate mixed transport due to co-existing electrons and holes in large area zero-band gap CVD graphene devices, which indicates domain confined ambipolar currents broadly over the gate-induced n ↔ p transition.

  9. Hopping energy and percolation-type transport in p-GaAs low densities near the 2D metal-insulator transition at zero magnetic field

    NASA Astrophysics Data System (ADS)

    Dlimi, S.; El kaaouachi, A.; Narjis, A.; Limouny, L.; Sybous, A.; Errai, M.

    2013-10-01

    We investigated the temperature dependence of resistivity of a high mobility two-dimensional holes system grown on the (311) GaAs surface in the absence of the magnetic field near the metal-insulator transition. The Coulomb hopping was found in a wide range of temperature and carrier density. Quantitative analysis of our results suggests that a crossover from Efros-Shklovskii to Mott variable range hopping due to screening phenomenon when the hopping distance increases. We found that using the 2D single particle hopping amplitude CES gives unreasonably high localization lengths. Therefore, we believe that electrical transport is dominated by correlated hopping and the hopping amplitude must be renormalized by a reduction factor A≈1.6. The localization length appears to diverge in a power-law fashion near the transition point. The analysis of the hopping gives results consistent with the prediction of the critical point from a recent study of percolation and other experiences.

  10. Simulating Valence-to-Core X-ray Emission Spectroscopy of Transition Metal Complexes with Time-Dependent Density Functional Theory

    SciTech Connect

    Zhang, Yu; Mukamel, Shaul; Khalil, Munira; Govind, Niranjan

    2015-11-09

    Valence-to-core (VtC) X-ray emission spectroscopy (XES) has emerged as a power- ful technique for the structural characterization of complex organometallic compounds in realistic environments. Since the spectrum represents electronic transitions from the ligand molecular orbitals to the core holes of the metal centers, the approach is more chemically sensitive to the metal-ligand bonding character compared with con- ventional X-ray absorption techniques. In this paper we study how linear-response time-dependent density functional theory (LR-TDDFT) can be harnessed to simulate K-edge VtC X-ray emission spectra reliably. LR-TDDFT allows one to go beyond the single-particle picture that has been extensively used to simulate VtC-XES. We con- sider seven low- and high-spin model complexes involving chromium, manganese and iron transition metal centers. Our results are in good agreement with experiment.

  11. A simplified measurement of hydrated crystal densities of low melting points (low transition points) by solidifications of aqueous solutions.

    PubMed

    Kajiwara, Kazuhito; Yabe, Kazuyoshi; Hashitani, Takusei

    2003-01-01

    A volume change method for measuring crystal densities is described. It allows the densities of unstable hydrated crystals at room temperature to be determined, by measurements of volume changes during the solidification of aqueous solutions. NaCl x 2H2O, KCl, MgSO4 x 12H2O and K2HPO4 x 6H2O were measured by the method and their densities (SE) are 1.61+/-0.02, 1.99+/-0.05, 1.45+/-0.01 and 1.75+/-0.02 g ml(-1) respectively. Data of NaCl x 2H2O and KCl are in good agreement with the previously reported values.

  12. Bond length and local energy density property connections for non-transition-metal oxide-bonded interactions.

    PubMed

    Gibbs, G V; Spackman, M A; Jayatilaka, D; Rosso, K M; Cox, D F

    2006-11-01

    For a variety of molecules and earth materials, the theoretical local kinetic energy density, G(r(c)), increases and the local potential energy density, V(r(c)), decreases as the M-O bond lengths (M = first- and second-row metal atoms bonded to O) decrease and the electron density, rho(r(c)), accumulates at the bond critical points, r(c). Despite the claim that the local kinetic energy density per electronic charge, G(r(c))/rho(r(c)), classifies bonded interactions as shared interactions when less than unity and closed-shell when greater, the ratio was found to increase from 0.5 to 2.5 au as the local electronic energy density, H(r(c)) = G(r(c)) + V(r(c)), decreases and becomes progressively more negative. The ratio appears to be a measure of the character of a given M-O bonded interaction, the greater the ratio, the larger the value of rho(r(c)), the smaller the coordination number of the M atom and the more shared the bonded interaction. H(r(c))/rho(r(c)) versus G(r(c))/rho(r(c)) scatter diagrams categorize the M-O bonded interactions into domains with the local electronic energy density per electron charge, H(r(c))/rho(r(c)), tending to decrease as the electronegativity differences for the bonded pairs of atoms decrease. The values of G(r(c)) and V(r(c)), estimated with a gradient-corrected electron gas theory expression and the local virial theorem, are in good agreement with theoretical values, particularly for the bonded interactions involving second-row M atoms. The agreement is poorer for shared C-O and N-O bonded interactions.

  13. Bond length and local energy density property connections for non-transition-metal oxide-bonded interactions.

    PubMed

    Gibbs, G V; Spackman, M A; Jayatilaka, D; Rosso, K M; Cox, D F

    2006-11-01

    For a variety of molecules and earth materials, the theoretical local kinetic energy density, G(r(c)), increases and the local potential energy density, V(r(c)), decreases as the M-O bond lengths (M = first- and second-row metal atoms bonded to O) decrease and the electron density, rho(r(c)), accumulates at the bond critical points, r(c). Despite the claim that the local kinetic energy density per electronic charge, G(r(c))/rho(r(c)), classifies bonded interactions as shared interactions when less than unity and closed-shell when greater, the ratio was found to increase from 0.5 to 2.5 au as the local electronic energy density, H(r(c)) = G(r(c)) + V(r(c)), decreases and becomes progressively more negative. The ratio appears to be a measure of the character of a given M-O bonded interaction, the greater the ratio, the larger the value of rho(r(c)), the smaller the coordination number of the M atom and the more shared the bonded interaction. H(r(c))/rho(r(c)) versus G(r(c))/rho(r(c)) scatter diagrams categorize the M-O bonded interactions into domains with the local electronic energy density per electron charge, H(r(c))/rho(r(c)), tending to decrease as the electronegativity differences for the bonded pairs of atoms decrease. The values of G(r(c)) and V(r(c)), estimated with a gradient-corrected electron gas theory expression and the local virial theorem, are in good agreement with theoretical values, particularly for the bonded interactions involving second-row M atoms. The agreement is poorer for shared C-O and N-O bonded interactions. PMID:17078623

  14. Spin density wave (SDW) transition in Ru doped BaFeAs{sub 2} investigated by AC steady state calorimetry

    SciTech Connect

    Vinod, K. Sharma, Shilpam; Sundar, C. S.; Bharathi, A.

    2015-06-24

    Heat capacity measurements were done on sub-micron sized BaFe{sub 2−x}Ru{sub x}As{sub 2} single crystals using thin film membrane based the AC steady state calorimetry technique. Noticeable thermal hysteresis is observed in the heat capacity of the BaFe{sub 2−x}Ru{sub x}As{sub 2} during cooling and warming cycles, indicating first order nature of the SDW transition.

  15. HAT-P-18b AND HAT-P-19b: TWO LOW-DENSITY SATURN-MASS PLANETS TRANSITING METAL-RICH K STARS

    SciTech Connect

    Hartman, J. D.; Bakos, G. A.; Torres, G.; Noyes, R. W.; Latham, D. W.; Buchhave, L. A.; Fueresz, G.; Perumpilly, G.; Beky, B.; Stefanik, R. P.; Sasselov, D. D.; Esquerdo, G. A.; Everett, M.; Csubry, Z.; Sato, B.; Kovacs, G.; Fischer, D. A.; Howard, A. W.; Marcy, G. W.; Johnson, J. A.

    2011-01-01

    We report the discovery of two new transiting extrasolar planets. HAT-P-18b orbits the V = 12.759 K2 dwarf star GSC 2594-00646, with a period P = 5.508023 {+-} 0.000006 days, transit epoch T{sub c} = 2454715.02174 {+-} 0.00020 (BJD), and transit duration 0.1131 {+-} 0.0009 days. The host star has a mass of 0.77 {+-} 0.03 M{sub sun}, radius of 0.75 {+-} 0.04 R{sub sun}, effective temperature 4803 {+-} 80 K, and metallicity [Fe/H] = +0.10 {+-} 0.08. The planetary companion has a mass of 0.197 {+-} 0.013 M{sub J} and radius of 0.995 {+-} 0.052 R{sub J}, yielding a mean density of 0.25 {+-} 0.04 g cm{sup -3}. HAT-P-19b orbits the V = 12.901 K1 dwarf star GSC 2283-00589, with a period P = 4.008778 {+-} 0.000006 days, transit epoch T{sub c} = 2455091.53417 {+-} 0.00034 (BJD), and transit duration 0.1182 {+-} 0.0014 days. The host star has a mass of 0.84 {+-} 0.04 M{sub sun}, radius of 0.82 {+-} 0.05 R{sub sun}, effective temperature 4990 {+-} 130 K, and metallicity [Fe/H] = +0.23 {+-} 0.08. The planetary companion has a mass of 0.292 {+-} 0.018 M{sub J} and radius of 1.132 {+-} 0.072 R{sub J}, yielding a mean density of 0.25 {+-} 0.04 g cm{sup -3}. The radial velocity residuals for HAT-P-19 exhibit a linear trend in time, which indicates the presence of a third body in the system. Comparing these observations with theoretical models, we find that HAT-P-18b and HAT-P-19b are each consistent with a hydrogen-helium-dominated gas giant planet with negligible core mass. HAT-P-18b and HAT-P-19b join HAT-P-12b and WASP-21b in an emerging group of low-density Saturn-mass planets, with negligible inferred core masses. However, unlike HAT-P-12b and WASP-21b, both HAT-P-18b and HAT-P-19b orbit stars with super-solar metallicity. This calls into question the heretofore suggestive correlation between the inferred core mass and host star metallicity for Saturn-mass planets.

  16. Evolution of the local superconducting density of states in ErRh{sub 4}B{sub 4} close to the ferromagnetic transition.

    SciTech Connect

    Crespo, V.; Rodrigo, J. G.; Suderow, H.; Vieira, S.; Hinks, D.; Schuller, I. K.; Materials Science Division; Univ. Autonoma de Madrid; Univ. of California at San Diego

    2009-01-01

    We present local tunneling spectroscopy experiments in the superconducting and ferromagnetic phases of the reentrant superconductor ErRh4B4. The tunneling conductance curves jump from showing normal to superconducting features within a few mK close to the ferromagnetic transition temperature, with a clear hysteretic behavior. Within the ferromagnetic phase, we do not detect any superconducting correlations. Within the superconducting phase we find a peculiar V-shaped density of states at low energies, which is produced by the magnetically modulated phase that coexists with superconductivity just before ferromagnetism sets in.

  17. Introducing constricted variational density functional theory in its relaxed self-consistent formulation (RSCF-CV-DFT) as an alternative to adiabatic time dependent density functional theory for studies of charge transfer transitions

    SciTech Connect

    Krykunov, Mykhaylo; Seth, Mike; Ziegler, Tom

    2014-05-14

    We have applied the relaxed and self-consistent extension of constricted variational density functional theory (RSCF-CV-DFT) for the calculation of the lowest charge transfer transitions in the molecular complex X-TCNE between X = benzene and TCNE = tetracyanoethylene. Use was made of functionals with a fixed fraction (α) of Hartree-Fock exchange ranging from α = 0 to α = 0.5 as well as functionals with a long range correction (LC) that introduces Hartree-Fock exchange for longer inter-electronic distances. A detailed comparison and analysis is given for each functional between the performance of RSCF-CV-DFT and adiabatic time-dependent density functional theory (TDDFT) within the Tamm-Dancoff approximation. It is shown that in this particular case, all functionals afford the same reasonable agreement with experiment for RSCF-CV-DFT whereas only the LC-functionals afford a fair agreement with experiment using TDDFT. We have in addition calculated the CT transition energy for X-TCNE with X = toluene, o-xylene, and naphthalene employing the same functionals as for X = benzene. It is shown that the calculated charge transfer excitation energies are in as good agreement with experiment as those obtained from highly optimized LC-functionals using adiabatic TDDFT. We finally discuss the relation between the optimization of length separation parameters and orbital relaxation in the RSCF-CV-DFT scheme.

  18. Drastic change in density of states upon martensitic phase transition for metamagnetic shape memory alloy Ni2Mn1+xIn1-x

    NASA Astrophysics Data System (ADS)

    Zhu, Siyuan; Ye, Mao; Shirai, Kaito; Taniguchi, Masaki; Ueda, Shigenori; Miura, Yoshio; Shirai, Masafumi; Yamauchi Umetsu, Rie; Kainuma, Ryosuke; Kanomata, Takeshi; Kimura, Akio

    2015-09-01

    We have unravelled the electronic structure of a class of metamagnetic shape memory alloy Ni2Mn1+xIn1-x by combining bulk-sensitive hard x-ray photoelectron spectroscopy and first-principles density-functional calculations. A sharp drop in the Ni 3d {{e}\\text{g}} density of states forming a pseudogap in the martensitic phase transition (MPT) for x   =   0.36 has been observed near the Fermi level. As a feature of MPT, hysteretic behaviour of this drop has been confirmed in both cooling and warming. This pseudogap is responsible for the giant negative magnetoresistance. The experimental result is well reproduced by the first principle calculation. We have also clarified theoretically that the MPT is linked to a competition of ferromagnetic and anti-ferromagnetic coupling between ordinary and anti-site Mn atoms.

  19. Symmetry-Breaking Orbital Anisotropy Observed for Detwinned Ba(Fe1-xCox)2As2 above the Spin Density Wave Transition

    SciTech Connect

    Yi, Ming

    2011-08-19

    Nematicity, defined as broken rotational symmetry, has recently been observed in competing phases proximate to the superconducting phase in the cuprate high temperature superconductors. Similarly, the new iron-based high temperature superconductors exhibit a tetragonal to orthorhombic structural transition (i.e. a broken C{sub 4} symmetry) that either precedes or is coincident with a collinear spin density wave (SDW) transition in undoped parent compounds, and superconductivity arises when both transitions are suppressed via doping. Evidence for strong in-plane anisotropy in the SDW state in this family of compounds has been reported by neutron scattering, scanning tunneling microscopy, and transport measurements. Here we present an angle resolved photoemission spectroscopy study of detwinned single crystals of a representative family of electron-doped iron-arsenide superconductors, Ba(Fe{sub 1-x}Co{sub x}){sub 2}As{sub 2} in the underdoped region. The crystals were detwinned via application of in-plane uniaxial stress, enabling measurements of single domain electronic structure in the orthorhombic state. At low temperatures, our results clearly demonstrate an in-plane electronic anisotropy characterized by a large energy splitting of two orthogonal bands with dominant d{sub xz} and d{sub yz} character, which is consistent with anisotropy observed by other probes. For compositions x > 0, for which the structural transition (T{sub S}) precedes the magnetic transition (T{sub SDW}), an anisotropic splitting is observed to develop above T{sub SDW}, indicating that it is specifically associated with T{sub S}. For unstressed crystals, the band splitting is observed close to T{sub S}, whereas for stressed crystals the splitting is observed to considerably higher temperatures, revealing the presence of a surprisingly large in-plane nematic susceptibility in the electronic structure.

  20. Silane-initiated nucleation in chemically active plasmas: validation of density functionals, mechanisms, and pressure-dependent variational transition state calculations.

    PubMed

    Bao, Junwei Lucas; Truhlar, Donald G

    2016-04-21

    The growth of anionic silicon hydride clusters is a critically important process in nanodusty plasmas. In the current study, we focus on the formation of homologs of silylene (Sin+1H2n+2(-), n = 3, 4) and silyl (SinH2n+1(-), n = 4, 5) anions via anion-neutral reaction pathways. Species like silyl or silylene anions and their related elementary reactions, which are involved in the formation of silicon hydride clusters, were not used in developing exchange-correlation (xc) density functionals (i.e., they were not included in the training set of semiempirical density functionals); therefore, we explored the accuracy of various widely used xc density functionals based on reaction energies and barrier heights. Among the 21 density functionals we tested, M06-2X has the best performance for a hybrid functional, and MN15-L has the best performance for a local functional. Thermal rate constants of the elementary reactions involved in the reaction mechanism are calculated using M06-2X and multistructural canonical variational transition state theory with the small-curvature tunneling approximation (MS-CVT/SCT). The pressure dependence of unimolecular isomerization reactions is treated with system-specific quantum RRK theory (SS-QRRK) and the Lindemann-Hinshelwood mechanism.

  1. Long-range order in a high-density electron-hole system at room temperature during superradiant phase transition

    NASA Astrophysics Data System (ADS)

    Vasil'ev, Peter P.; Olle, Vojtech; Penty, Richard V.; White, Ian H.

    2013-11-01

    We have experimentally investigated the formation of off-diagonal long-range order and non-equilibrium BEC-like condensation in GaAs/AlGaAs heterostructures during superradiant (SR) emission at room temperature. The conclusive evidence of the establishment of phase coherence over a macroscopic range during the superradiant quantum phase transition is reported. The first-order spatial correlation function of the e-h system is determined by evaluating interference patterns of SR emission using Young's double slit.

  2. Transiting exoplanets from the CoRoT space mission. XX. CoRoT-20b: A very high density, high eccentricity transiting giant planet

    NASA Astrophysics Data System (ADS)

    Deleuil, M.; Bonomo, A. S.; Ferraz-Mello, S.; Erikson, A.; Bouchy, F.; Havel, M.; Aigrain, S.; Almenara, J.-M.; Alonso, R.; Auvergne, M.; Baglin, A.; Barge, P.; Bordé, P.; Bruntt, H.; Cabrera, J.; Carpano, S.; Cavarroc, C.; Csizmadia, Sz.; Damiani, C.; Deeg, H. J.; Dvorak, R.; Fridlund, M.; Hébrard, G.; Gandolfi, D.; Gillon, M.; Guenther, E.; Guillot, T.; Hatzes, A.; Jorda, L.; Léger, A.; Lammer, H.; Mazeh, T.; Moutou, C.; Ollivier, M.; Ofir, A.; Parviainen, H.; Queloz, D.; Rauer, H.; Rodríguez, A.; Rouan, D.; Santerne, A.; Schneider, J.; Tal-Or, L.; Tingley, B.; Weingrill, J.; Wuchterl, G.

    2012-02-01

    We report the discovery by the CoRoT space mission of a new giant planet, CoRoT-20b. The planet has a mass of 4.24 ± 0.23 MJup and a radius of 0.84 ± 0.04 RJup. With a mean density of 8.87 ± 1.10 g cm-3, it is among the most compact planets known so far. Evolutionary models for the planet suggest a mass of heavy elements of the order of 800 M⊕ if embedded in a central core, requiring a revision either of the planet formation models or both planet evolution and structure models. We note however that smaller amounts of heavy elements are expected by more realistic models in which they are mixed throughout the envelope. The planet orbits a G-type star with an orbital period of 9.24 days and an eccentricity of 0.56.The star's projected rotational velocity is vsini = 4.5 ± 1.0 km s-1, corresponding to a spin period of 11.5 ± 3.1 days if its axis of rotation is perpendicular to the orbital plane. In the framework of Darwinian theories and neglecting stellar magnetic breaking, we calculate the tidal evolution of the system and show that CoRoT-20b is presently one of the very few Darwin-stable planets that is evolving toward a triple synchronous state with equality of the orbital, planetary and stellar spin periods. The CoRoT space mission, launched on December 27th 2006, has been developed and is operated by CNES, with the contribution of Austria, Belgium, Brazil, ESA (RSSD and Science Programme), Germany, and Spain.

  3. Transition metal sulfides grown on graphene fibers for wearable asymmetric supercapacitors with high volumetric capacitance and high energy density

    NASA Astrophysics Data System (ADS)

    Cai, Weihua; Lai, Ting; Lai, Jianwei; Xie, Haoting; Ouyang, Liuzhang; Ye, Jianshan; Yu, Chengzhong

    2016-06-01

    Fiber shaped supercapacitors are promising candidates for wearable electronics because they are flexible and light-weight. However, a critical challenge of the widespread application of these energy storage devices is their low cell voltages and low energy densities, resulting in limited run-time of the electronics. Here, we demonstrate a 1.5 V high cell voltage and high volumetric energy density asymmetric fiber supercapacitor in aqueous electrolyte. The lightweight (0.24 g cm-3), highly conductive (39 S cm-1), and mechanically robust (221 MPa) graphene fibers were firstly fabricated and then coated by NiCo2S4 nanoparticles (GF/NiCo2S4) via the solvothermal deposition method. The GF/NiCo2S4 display high volumetric capacitance up to 388 F cm-3 at 2 mV s-1 in a three-electrode cell and 300 F cm-3 at 175.7 mA cm-3 (568 mF cm-2 at 0.5 mA cm-2) in a two-electrode cell. The electrochemical characterizations show 1000% higher capacitance of the GF/NiCo2S4 as compared to that of neat graphene fibers. The fabricated device achieves high energy density up to 12.3 mWh cm-3 with a maximum power density of 1600 mW cm-3, outperforming the thin-film lithium battery. Therefore, these supercapacitors are promising for the next generation flexible and wearable electronic devices.

  4. Transition metal sulfides grown on graphene fibers for wearable asymmetric supercapacitors with high volumetric capacitance and high energy density

    PubMed Central

    Cai, Weihua; Lai, Ting; Lai, Jianwei; Xie, Haoting; Ouyang, Liuzhang; Ye, Jianshan; Yu, Chengzhong

    2016-01-01

    Fiber shaped supercapacitors are promising candidates for wearable electronics because they are flexible and light-weight. However, a critical challenge of the widespread application of these energy storage devices is their low cell voltages and low energy densities, resulting in limited run-time of the electronics. Here, we demonstrate a 1.5 V high cell voltage and high volumetric energy density asymmetric fiber supercapacitor in aqueous electrolyte. The lightweight (0.24 g cm−3), highly conductive (39 S cm−1), and mechanically robust (221 MPa) graphene fibers were firstly fabricated and then coated by NiCo2S4 nanoparticles (GF/NiCo2S4) via the solvothermal deposition method. The GF/NiCo2S4 display high volumetric capacitance up to 388 F cm−3 at 2 mV s−1 in a three-electrode cell and 300 F cm−3 at 175.7 mA cm−3 (568 mF cm−2 at 0.5 mA cm−2) in a two-electrode cell. The electrochemical characterizations show 1000% higher capacitance of the GF/NiCo2S4 as compared to that of neat graphene fibers. The fabricated device achieves high energy density up to 12.3 mWh cm−3 with a maximum power density of 1600 mW cm−3, outperforming the thin-film lithium battery. Therefore, these supercapacitors are promising for the next generation flexible and wearable electronic devices. PMID:27248510

  5. First principles phase transition, elastic properties and electronic structure calculations for cadmium telluride under induced pressure: density functional theory, LDA, GGA and modified Becke-Johnson potential

    NASA Astrophysics Data System (ADS)

    Kabita, Kh; Maibam, Jameson; Indrajit Sharma, B.; Brojen Singh, R. K.; Thapa, R. K.

    2016-01-01

    We report first principles phase transition, elastic properties and electronic structure for cadmium telluride (CdTe) under induced pressure in the light of density functional theory using the local density approximation (LDA), generalised gradient approximation (GGA) and modified Becke-Johnson (mBJ) potential. The structural phase transition of CdTe from a zinc blende (ZB) to a rock salt (RS) structure within the LDA calculation is 2.2 GPa while that within GGA is found to be at 4 GPa pressure with a volume collapse of 20.9%. The elastic constants and parameters (Zener anisotropy factor, Shear modulus, Poisson’s ratio, Young’s modulus, Kleinmann parameter and Debye’s temperature) of CdTe at different pressures of both the phases have been calculated. The band diagram of the CdTe ZB structure shows a direct band gap of 1.46 eV as predicted by mBJ calculation which gives better results in close agreement with experimental results as compared to LDA and GGA. An increase in the band gap of the CdTe ZB phase is predicted under induced pressure while the metallic nature is retained in the CdTe RS phase.

  6. Photo-induced reactions from efficient molecular dynamics with electronic transitions using the FIREBALL local-orbital density functional theory formalism.

    PubMed

    Zobač, Vladimír; Lewis, James P; Abad, Enrique; Mendieta-Moreno, Jesús I; Hapala, Prokop; Jelínek, Pavel; Ortega, José

    2015-05-01

    The computational simulation of photo-induced processes in large molecular systems is a very challenging problem. Firstly, to properly simulate photo-induced reactions the potential energy surfaces corresponding to excited states must be appropriately accessed; secondly, understanding the mechanisms of these processes requires the exploration of complex configurational spaces and the localization of conical intersections; finally, photo-induced reactions are probability events, that require the simulation of hundreds of trajectories to obtain the statistical information for the analysis of the reaction profiles. Here, we present a detailed description of our implementation of a molecular dynamics with electronic transitions algorithm within the local-orbital density functional theory code FIREBALL, suitable for the computational study of these problems. As an example of the application of this approach, we also report results on the [2 + 2] cycloaddition of ethylene with maleic anhydride and on the [2 + 2] photo-induced polymerization reaction of two C60 molecules. We identify different deactivation channels of the initial electron excitation, depending on the time of the electronic transition from LUMO to HOMO, and the character of the HOMO after the transition.

  7. Magnetostructural phase transition assisted by temperature in Ag-αMnO2: a density functional theory study.

    PubMed

    Ochoa, Francisco Sánchez; Huang, Zhiwei; Tang, Xingfu; Cocoletzi, Gregorio Hernández; Springborg, Michael

    2016-03-14

    A crystalline material formed by parallel chains of silver atoms inside one-dimensional tunnels of hollandite manganese dioxide, Ag-αMnO2, is investigated through first-principles total energy calculations. Two different magnetic phases have been identified; one structure containing linear Ag chains with an antiferromagnetic ordering in the direction perpendicular to the MnO2 tunnels for T = 0 K (I4/m) and another configuration with zigzag Ag chains in a non-magnetic regime for higher temperatures (P21/c). According to phonon dispersions, both structures are stable. On the other hand, the structure with linear Ag chains in the non-magnetic state is unstable. A critical temperature of Tc≃ 125 K for the magnetostructural phase transition between the two stable structures I4/m and P21/c is predicted.

  8. Perspectives on the Growth of High Edge Density Carbon Nanostructures: Transitions from Vertically Oriented Graphene Nanosheets to Graphenated Carbon Nanotubes.

    PubMed

    Ubnoske, Stephen M; Raut, Akshay S; Brown, Billyde; Parker, Charles B; Stoner, Brian R; Glass, Jeffrey T

    2014-07-24

    Insights into the growth of high edge density carbon nanostructures were achieved by a systematic parametric study of plasma-enhanced chemical vapor deposition (PECVD). Such structures are important for electrode performance in a variety of applications such as supercapacitors, neural stimulation, and electrocatalysis. A morphological trend was observed as a function of temperature whereby graphenated carbon nanotubes (g-CNTs) emerged as an intermediate structure between carbon nanotubes (CNTs) at lower temperatures and vertically oriented carbon nanosheets (CNS), composed of few-layered graphene, at higher temperatures. This is the first time that three distinct morphologies and dimensionalities of carbon nanostructures (i.e., 1D CNTs, 2D CNSs, and 3D g-CNTs) have been synthesized in the same reaction chamber by varying only a single parameter (temperature). A design of experiments (DOE) approach was utilized to understand the range of growth permitted in a microwave PECVD reactor, with a focus on identifying graphenated carbon nanotube growth within the process space. Factors studied in the experimental design included temperature, gas ratio, catalyst thickness, pretreatment time, and deposition time. This procedure facilitates predicting and modeling high edge density carbon nanostructure characteristics under a complete range of growth conditions that yields various morphologies of nanoscale carbon. Aside from the morphological trends influenced by temperature, a relationship between deposition temperature and specific capacitance emerged from the DOE study. Transmission electron microscopy was also used to understand the morphology and microstructure of the various high edge density structures. From these results, a new graphene foliate formation mechanism is proposed for synthesis of g-CNTs in a single deposition process. PMID:25089165

  9. Perspectives on the Growth of High Edge Density Carbon Nanostructures: Transitions from Vertically Oriented Graphene Nanosheets to Graphenated Carbon Nanotubes

    PubMed Central

    2015-01-01

    Insights into the growth of high edge density carbon nanostructures were achieved by a systematic parametric study of plasma-enhanced chemical vapor deposition (PECVD). Such structures are important for electrode performance in a variety of applications such as supercapacitors, neural stimulation, and electrocatalysis. A morphological trend was observed as a function of temperature whereby graphenated carbon nanotubes (g-CNTs) emerged as an intermediate structure between carbon nanotubes (CNTs) at lower temperatures and vertically oriented carbon nanosheets (CNS), composed of few-layered graphene, at higher temperatures. This is the first time that three distinct morphologies and dimensionalities of carbon nanostructures (i.e., 1D CNTs, 2D CNSs, and 3D g-CNTs) have been synthesized in the same reaction chamber by varying only a single parameter (temperature). A design of experiments (DOE) approach was utilized to understand the range of growth permitted in a microwave PECVD reactor, with a focus on identifying graphenated carbon nanotube growth within the process space. Factors studied in the experimental design included temperature, gas ratio, catalyst thickness, pretreatment time, and deposition time. This procedure facilitates predicting and modeling high edge density carbon nanostructure characteristics under a complete range of growth conditions that yields various morphologies of nanoscale carbon. Aside from the morphological trends influenced by temperature, a relationship between deposition temperature and specific capacitance emerged from the DOE study. Transmission electron microscopy was also used to understand the morphology and microstructure of the various high edge density structures. From these results, a new graphene foliate formation mechanism is proposed for synthesis of g-CNTs in a single deposition process. PMID:25089165

  10. Physical properties of the 6d-series elements from density functional theory: Close similarity to lighter transition metals

    NASA Astrophysics Data System (ADS)

    Gyanchandani, Jyoti; Sikka, S. K.

    2011-05-01

    We have calculated some of the physical properties of the recently discovered 6d elements by density functional theory. Comparison with those of the 5d metals shows that there is a close analogy for the crystal structures, for parabolic variation of equilibrium atomic volumes and bulk moduli, and an almost linearly increasing behavior of the pressure derivative of the bulk modulus across the 6d series. The Friedel model that is used to explain these trends for homologous series also holds for 6d metals. These elements also seem to be placed correctly in the Periodic Table.

  11. HAT-P-12b: A LOW-DENSITY SUB-SATURN MASS PLANET TRANSITING A METAL-POOR K DWARF

    SciTech Connect

    Hartman, J. D.; Bakos, G. A.; Torres, G.; Noyes, R. W.; Pal, A.; Latham, D. W.; Sipocz, B.; Esquerdo, G. A.; Sasselov, D. D.; Kovacs, Gabor; Stefanik, R. P.; Fernandez, J. M.; Kovacs, Geza; Fischer, D. A.; Johnson, J. A.; Marcy, G. W.; Howard, A. W.; Butler, R. P.; Lazar, J.; Papp, I.

    2009-11-20

    We report on the discovery of HAT-P-12b, a transiting extrasolar planet orbiting the moderately bright V approx 12.8 K4 dwarf GSC 03033 - 00706, with a period P = 3.2130598 +- 0.0000021 d, transit epoch T{sub c} = 2454419.19556 +- 0.00020 (BJD), and transit duration 0.0974 +- 0.0006 d. The host star has a mass of 0.73 +- 0.02 M{sub sun}, radius of 0.70{sup +0.02}{sub -0.01} R{sub sun}, effective temperature 4650 +- 60 K, and metallicity [Fe/H] = -0.29 +- 0.05. We find a slight correlation between the observed spectral line bisector spans and the radial velocity, so we consider, and rule out, various blend configurations including a blend with a background eclipsing binary, and hierarchical triple systems where the eclipsing body is a star or a planet. We conclude that a model consisting of a single star with a transiting planet best fits the observations, and show that a likely explanation for the apparent correlation is contamination from scattered moonlight. Based on this model, the planetary companion has a mass of 0.211 +- 0.012 M{sub J} and radius of 0.959{sup +0.029}{sub -0.021} R{sub J} yielding a mean density of 0.295 +- 0.025 g cm{sup -3}. Comparing these observations with recent theoretical models, we find that HAT-P-12b is consistent with a approx1-4.5 Gyr, mildly irradiated, H/He-dominated planet with a core mass M{sub C} approx< 10 M {sub +}. HAT-P-12b is thus the least massive H/He-dominated gas giant planet found to date. This record was previously held by Saturn.

  12. Quark matter in a parallel electric and magnetic field background: Chiral phase transition and equilibration of chiral density

    NASA Astrophysics Data System (ADS)

    Ruggieri, M.; Peng, G. X.

    2016-05-01

    In this article, we study spontaneous chiral symmetry breaking for quark matter in the background of static and homogeneous parallel electric field E and magnetic field B . We use a Nambu-Jona-Lasinio model with a local kernel interaction to compute the relevant quantities to describe chiral symmetry breaking at a finite temperature for a wide range of E and B . We study the effect of this background on the inverse catalysis of chiral symmetry breaking for E and B of the same order of magnitude. We then focus on the effect of the equilibration of chiral density n5 , produced dynamically by an axial anomaly on the critical temperature. The equilibration of n5 , a consequence of chirality-flipping processes in the thermal bath, allows for the introduction of the chiral chemical potential μ5, which is computed self-consistently as a function of the temperature and field strength by coupling the number equation to the gap equation and solving the two within an expansion in E /T2 , B /T2 , and μ52/T2 . We find that even if chirality is produced and equilibrates within a relaxation time τM , it does not change drastically the thermodynamics, with particular reference to the inverse catalysis induced by the external fields, as long as the average μ5 at equilibrium is not too large.

  13. Oxidative Cleavage of the β-O-4 Linkage of Lignin by Transition Metals: Catalytic Properties and the Performance of Density Functionals.

    PubMed

    Wang, Jiaqi; Liu, Lily; Wilson, Angela K

    2016-02-11

    The catalytic degradation of lignin is of considerable interest because the depolymerization of lignin to small molecules is the initial step for the conversion of lignin to biofuels and other useful chemicals. Because of the complex structure of lignin, methoxyethane was used in this study as a representative model of the most common linkage within lignin, the β-O-4 linkage. The completely renormalized coupled cluster with singles, doubles, and perturbative triples [CR-CCSD(T)] method was used to calculate the energetics of the C-O bond cleavage in methoxyethane by late 3d, 4d, and 5d transition metal atoms and to evaluate the performance of a set of density functionals (BLYP, B97D, TPSS, M06L, B3LYP, PBE0, M06, TPSSh, and B2PLYP) in predicting the reaction energetics. PMID:26735613

  14. Optical Transitions in Hybrid Perovskite Solar Cells: Ellipsometry, Density Functional Theory, and Quantum Efficiency Analyses for CH3NH3PbI3

    NASA Astrophysics Data System (ADS)

    Shirayama, Masaki; Kadowaki, Hideyuki; Miyadera, Tetsuhiko; Sugita, Takeshi; Tamakoshi, Masato; Kato, Masato; Fujiseki, Takemasa; Murata, Daisuke; Hara, Shota; Murakami, Takurou N.; Fujimoto, Shohei; Chikamatsu, Masayuki; Fujiwara, Hiroyuki

    2016-01-01

    Light-induced photocarrier generation is an essential process in all solar cells, including organic-inorganic hybrid (CH3NH3PbI3 ) solar cells, which exhibit a high short-circuit current density (Jsc ) of approximately 20 mA /cm2 . Although the high Jsc observed in the hybrid solar cells relies on strong electron-photon interaction, the optical transitions in the perovskite material remain unclear. Here, we report artifact-free CH3NH3PbI3 optical constants extracted from ultrasmooth perovskite layers without air exposure and assign all of the optical transitions in the visible and ultraviolet region unambiguously, based on density-functional theory (DFT) analysis that assumes a simple pseudocubic crystal structure. From the self-consistent spectroscopic ellipsometry analysis of the ultrasmooth CH3NH3PbI3 layers, we find that the absorption coefficients of CH3NH3PbI3 (α =3.8 ×104 cm-1 at 2.0 eV) are comparable to those of CuInGaSe2 and CdTe, and high α values reported in earlier studies are overestimated seriously by the extensive surface roughness of CH3NH3PbI3 layers. The polarization-dependent DFT calculations show that CH3NH3 + interacts strongly with the PbI3 - cage, modifying the CH3NH3PbI3 dielectric function in the visible region rather significantly. In particular, the transition matrix element of CH3NH3PbI3 varies, depending on the position of CH3NH3 + within the Pb—I network. When the effect of CH3NH3 + on the optical transition is eliminated in the DFT calculation, the CH3NH3PbI3 dielectric function deduced from DFT shows an excellent agreement with the experimental result. As a result, distinct optical transitions observed at E0(Eg)=1.61 eV , E1=2.53 eV , and E2=3.24 eV in CH3NH3PbI3 are attributed to the direct semiconductor-type transitions at the R , M , and X points in the pseudocubic Brillouin zone, respectively. We further perform the quantum efficiency (QE) analysis for a standard hybrid-perovskite solar cell incorporating a mesoporous TiO2

  15. Wang-Landau density of states based study of the folding-unfolding transition in the mini-protein Trp-cage (TC5b)

    SciTech Connect

    Singh, Priya; Sarkar, Subir K.; Bandyopadhyay, Pradipta

    2014-07-07

    We present the results of a high-statistics equilibrium study of the folding/unfolding transition for the 20-residue mini-protein Trp-cage (TC5b) in water. The ECEPP/3 force field is used and the interaction with water is treated by a solvent-accessible surface area method. A Wang-Landau type simulation is used to calculate the density of states and the conditional probabilities for the various values of the radius of gyration and the number of native contacts at fixed values of energy—along with a systematic check on their convergence. All thermodynamic quantities of interest are calculated from this information. The folding-unfolding transition corresponds to a peak in the temperature dependence of the computed specific heat. This is corroborated further by the structural signatures of folding in the distributions for radius of gyration and the number of native contacts as a function of temperature. The potentials of mean force are also calculated for these variables, both separately and jointly. A local free energy minimum, in addition to the global minimum, is found in a temperature range substantially below the folding temperature. The free energy at this second minimum is approximately 5 k{sub B}T higher than the value at the global minimum.

  16. Ligand field density functional theory calculation of the 4f2→ 4f15d1 transitions in the quantum cutter Cs2KYF6:Pr3+.

    PubMed

    Ramanantoanina, Harry; Urland, Werner; Cimpoesu, Fanica; Daul, Claude

    2013-09-01

    Herein we present a Ligand Field Density Functional Theory (LFDFT) based methodology for the analysis of the 4f(n)→ 4f(n-1)5d(1) transitions in rare earth compounds and apply it for the characterization of the 4f(2)→ 4f(1)5d(1) transitions in the quantum cutter Cs2KYF6:Pr(3+) with the elpasolite structure type. The methodological advances are relevant for the analysis and prospection of materials acting as phosphors in light-emitting diodes. The positions of the zero-phonon energy corresponding to the states of the electron configurations 4f(2) and 4f(1)5d(1) are calculated, where the praseodymium ion may occupy either the Cs(+)-, K(+)- or the Y(3+)-site, and are compared with available experimental data. The theoretical results show that the occupation of the three undistorted sites allows a quantum-cutting process. However size effects due to the difference between the ionic radii of Pr(3+) and K(+) as well as Cs(+) lead to the distortion of the K(+)- and the Cs(+)-site, which finally exclude these sites for quantum-cutting. A detailed discussion about the origin of this distortion is also described.

  17. The perovskite to post-perovskite transition in CaIrO 3: Clapeyron slope and changes in bulk and shear moduli by density functional theory

    NASA Astrophysics Data System (ADS)

    Stølen, Svein; Trønnes, Reidar G.

    2007-09-01

    The thermodynamic properties of perovskite (pv) and post-perovskite (ppv) of CaIrO 3 are derived from total energy calculations using density functional theory. Negative molar volume and enthalpy changes of 0.40 cm 3 mol -1 and 11.8 kJ mol -1 for the pv to ppv transition at 0 K stabilize ppv at low temperatures and high-pressures. Vibrational entropies calculated in the harmonic approximation, using the direct method, favour pv with increasing temperatures (105.5 J K -1 mol -1 for pv versus 99.2 J K -1 mol -1 for ppv at 298 K). A main reason for the lower entropy of post-perovskite compared to perovskite is probably related to constraints on certain vibrational modes imposed by edge-sharing of octahedra in post-perovskite. The Clapeyron slope of the pv-ppv phase boundary is deduced from the calculated enthalpy and volume of transition in conjunction with an experimental transition temperature. The resulting d p/d T of 18 MPa K -1 is in good agreement with experimental determinations reported in literature. The high-pressure properties were calculated from the variation of the total energy with volume using the Murnaghan (M) and the Birch-Murnaghan (B-M) equations-of-state. The two methods give the same values for the bulk modulus but somewhat different values for the pressure derivative of the bulk modulus: K0 = 178 GPa and K0=2.8 (M) and 3.3 (B-M) for pv compared to K0 = 164 GPa and K0=3.9 (M) and 4.0 (B-M) for ppv. By holding K0 for pv fixed at 4.0, K0 is reduced to 172 GPa. The bulk moduli at zero pressure were also derived through calculation of the elastic constants giving K0 = 172 GPa for pv compared to K0 = 157 GPa for ppv. In order to compare the changes in the bulk and shear moduli across the pv-ppv phase transition, also the shear moduli were derived from the elastic constants. Whereas the bulk modulus decreases by about 9% from perovskite to post-perovskite, the shear modulus increases by about 15% across the transition. The elastic parameters obtained

  18. Performance of the widely used Minnesota density functionals for the prediction of heat of formations, ionization potentials of some benchmarked first row transition metal complexes.

    PubMed

    Shil, Suranjan; Bhattacharya, Debojit; Sarkar, Sonali; Misra, Anirban

    2013-06-13

    We have computed and investigated the performance of Minnesota density functionals especially the M05, M06, and M08 suite of complementary density functionals for the prediction of the heat of formations (HOFs) and the ionization potentials (IPs) of various benchmark complexes containing nine different first row transition metals. The eight functionals of M0X family, namely, the M05, M05-2X, M06-L, M06, M06-2X, M06-HF, M08-SO, and M08-HX are taken for the computation of the above-mentioned physical properties of such metal complexes along with popular Los Alamos National Laboratory 2 double-ζ (LANL2DZ) basis set. Total 54 benchmark systems are taken for HOF calculation, whereas the 47 systems among these benchmark complexes are chosen for the calculation of IPs because of lack of experimental results on rest of the seven systems. The computed values of HOFs and IPs are compared with the experimental results obtained from the literature. The deviation of these computed values from the actual experimental results is calculated for each eight different M0X functionals to judge their performances in evaluating these properties. Finally, a clear relationship between the exchange correlation energy of eight M0X functionals and their efficiency are made to predict the different physical properties.

  19. Cumulant Approximated Second-Order Perturbation Theory Based on the Density Matrix Renormalization Group for Transition Metal Complexes: A Benchmark Study.

    PubMed

    Phung, Quan Manh; Wouters, Sebastian; Pierloot, Kristine

    2016-09-13

    The complete active space second order perturbation theory (CASPT2) can be extended to larger active spaces by using the density matrix renormalization group (DMRG) as solver. Two variants are commonly used: the costly DMRG-CASPT2 with exact 4-particle reduced density matrix (4-RDM) and the cheaper DMRG-cu(4)-CASPT2 in which the 4-cumulant is discarded. To assess the accuracy and limitations of the latter variant DMRG-cu(4)-CASPT2 we study the spin state energetics of iron porphyrin Fe(P) and its model compound FeL2, a model for the active center of NiFe hydrogenase, and manganese-oxo porphyrin MnO(P)(+); a series of excited states of chromium hexacarbonyl Cr(CO)6; and the interconversion of two Cu2O2(2+) isomers. Our results clearly show that PT2 on top of DMRG is essential in order to obtain quantitative results for transition metal complexes. Good results were obtained with DMRG-cu(4)-CASPT2 as compared to full CASPT2 and DMRG-CASPT2 in calculations with small- and medium-sized active spaces. In calculations with large-sized active spaces (∼30 active orbitals), the performance of DMRG-cu(4)-CASPT2 is less impressive due to the errors originating from both the finite number of renormalized states m and the 4-RDM approximation. PMID:27547847

  20. Density of defects and the scaling law of the entanglement entropy in quantum phase transition of one-dimensional spin systems induced by a quench

    SciTech Connect

    Basu, Banasri; Bandyopadhyay, Pratul; Majumdar, Priyadarshi

    2011-03-15

    We have studied quantum phase transition induced by a quench in different one-dimensional spin systems. Our analysis is based on the dynamical mechanism which envisages nonadiabaticity in the vicinity of the critical point. This causes spin fluctuation which leads to the random fluctuation of the Berry phase factor acquired by a spin state when the ground state of the system evolves in a closed path. The two-point correlation of this phase factor is associated with the probability of the formation of defects. In this framework, we have estimated the density of defects produced in several one-dimensional spin chains. At the critical region, the entanglement entropy of a block of L spins with the rest of the system is also estimated which is found to increase logarithmically with L. The dependence on the quench time puts a constraint on the block size L. It is also pointed out that the Lipkin-Meshkov-Glick model in point-splitting regularized form appears as a combination of the XXX model and Ising model with magnetic field in the negative z axis. This unveils the underlying conformal symmetry at criticality which is lost in the sharp point limit. Our analysis shows that the density of defects as well as the scaling behavior of the entanglement entropy follows a universal behavior in all these systems.

  1. Fast transit portal dosimetry using density-scaled layer modeling of aSi-based electronic portal imaging device and Monte Carlo method

    SciTech Connect

    Jung, Jae Won; Kim, Jong Oh; Yeo, Inhwan Jason; Cho, Young-Bin; Kim, Sun Mo; DiBiase, Steven

    2012-12-15

    Purpose: Fast and accurate transit portal dosimetry was investigated by developing a density-scaled layer model of electronic portal imaging device (EPID) and applying it to a clinical environment. Methods: The model was developed for fast Monte Carlo dose calculation. The model was validated through comparison with measurements of dose on EPID using first open beams of varying field sizes under a 20-cm-thick flat phantom. After this basic validation, the model was further tested by applying it to transit dosimetry and dose reconstruction that employed our predetermined dose-response-based algorithm developed earlier. The application employed clinical intensity-modulated beams irradiated on a Rando phantom. The clinical beams were obtained through planning on pelvic regions of the Rando phantom simulating prostate and large pelvis intensity modulated radiation therapy. To enhance agreement between calculations and measurements of dose near penumbral regions, convolution conversion of acquired EPID images was alternatively used. In addition, thickness-dependent image-to-dose calibration factors were generated through measurements of image and calculations of dose in EPID through flat phantoms of various thicknesses. The factors were used to convert acquired images in EPID into dose. Results: For open beam measurements, the model showed agreement with measurements in dose difference better than 2% across open fields. For tests with a Rando phantom, the transit dosimetry measurements were compared with forwardly calculated doses in EPID showing gamma pass rates between 90.8% and 98.8% given 4.5 mm distance-to-agreement (DTA) and 3% dose difference (DD) for all individual beams tried in this study. The reconstructed dose in the phantom was compared with forwardly calculated doses showing pass rates between 93.3% and 100% in isocentric perpendicular planes to the beam direction given 3 mm DTA and 3% DD for all beams. On isocentric axial planes, the pass rates varied

  2. Density matrix renormalization group study in energy space for a single-impurity Anderson model and an impurity quantum phase transition

    NASA Astrophysics Data System (ADS)

    Shirakawa, Tomonori; Yunoki, Seiji

    2016-05-01

    The density matrix renormalization group method is introduced in energy space to study Anderson impurity models. The method allows for calculations in the thermodynamic limit and is advantageous for studying not only the dynamical properties, but also the quantum entanglement of the ground state at the vicinity of an impurity quantum phase transition. This method is applied to obtain numerically exactly the ground-state phase diagram of the single-impurity Anderson model on the honeycomb lattice at half-filling. The calculation of local static quantities shows that the phase diagram contains two distinct phases, the local moment (LM) phase and the asymmetric strong coupling (ASC) phase, but no Kondo screening phase. These results are supported by the local spin and charge excitation spectra, which exhibit qualitatively different behavior in these two phases and also reveal the existence of the valence fluctuating point at the phase boundary. For comparison, we also study the low-energy effective pseudogap Anderson model using the method introduced here. Although the high-energy excitations are obviously different, we find that the ground-state phase diagram and the asymptotically low-energy excitations are in good quantitative agreement with those for the single-impurity Anderson model on the honeycomb lattice, thus providing a quantitative justification for the previous studies based on low-energy approximate approaches. Furthermore, we find that the lowest entanglement level is doubly degenerate for the LM phase, whereas it is singlet for the ASC phase and is accidentally threefold degenerate at the valence fluctuating point. This should be contrasted with the degeneracy of the energy spectrum because the ground state is found to be always singlet. Our results therefore clearly demonstrate that the low-lying entanglement spectrum can be used to determine with high accuracy the phase boundary of the impurity quantum phase transition.

  3. Study of Mg{sub x}Cd{sub 1−x}O applying density functional theory: Stability, structural phase transition and electronic properties

    SciTech Connect

    Joshi, K.B.; Paliwal, U.; Galav, K.L.; Trivedi, D.K.; Bredow, T.

    2013-08-15

    Stability of B1 and B2 phases of Mg{sub x}Cd{sub 1−x}O is studied by calculating the formation energy within the framework of density functional theory applying the crystalline-orbital program package. Structural and electronic properties of the two polymorphs are reported for x=0.25, 0.50 and 0.75. The equilibrium lattice constants and bulk moduli are computed. Enthalpy calculations show pressure induced B1→B2 phase transitions at 92 GPa, 138 GPa and 212 GPa, respectively, for Mg{sub 0.25}Cd{sub 0.75}O, Mg{sub 0.50}Cd{sub 0.50}O and Mg{sub 0.75}Cd{sub 0.25}O compositions. Formation energy of ternary oxides in the B1 phase is negative with respect to mixing of B2-MgO with B1-CdO. Mixing B1-MgO with B2-CdO also leads to negative formation energy in Cd rich B1 phase ternary oxides (0≤x≤0.5). Band structure calculations predict direct band gaps in the B1 phase and indirect band gaps in the B2 phase ternary oxides. Mulliken population analysis is performed for the two polymorphs to study the charge transfer. - Graphical abstract: Diagram reveals trends in formation energy while mixing B2-MgO with B1-CdO to form B1-Mg{sub x}Cd{sub 1−x}O. Formation energies obtained from mixing isostructural and nonisostructural components are also shown. Display Omitted - Highlights: • Lattice constants and bulk moduli are computed for Mg{sub 0.25}Cd{sub 0.75}O, Mg{sub 0.50}Cd{sub 0.50}O and Mg{sub 0.75}Cd{sub 0.25}O compositions. • Enthalpy calculations signify pressure induced B1→B2 phase transitions at 92 GPa, 138 GPa and 212 GPa, respectively, in Mg{sub 0.25}Cd{sub 0.75}O, Mg{sub 0.50}Cd{sub 0.50}O and Mg{sub 0.75}Cd{sub 0.25}O. • Band structure calculations predict direct band gaps in the B1 phase ternary oxides. • In the B2 phase ternary oxides band structure calculations show valence band maximum along the Γ–X direction and the conduction band minimum at the Γ point of symmetry.

  4. Cumulative contributions of 3s-np (n{>=}3) transitions in comparing O atom densities in low-pressure Ar-O{sub 2} and He-O{sub 2} glow discharges

    SciTech Connect

    Khan, Mohammad Aslam; Al-Jalal, Abdulaziz M.

    2006-10-23

    Many-fold enhancements in the population densities of O atoms in low-pressure glow discharges in Ar-O{sub 2} and He-O{sub 2} compared with the discharge in pure O{sub 2} have been reported in recent years. In some reports, the 3s {sup 3,5}S-3p {sup 3,5}P transitions of O atoms around 844.6 or 777.2 nm are considered in estimating the density of atomic oxygen. The authors' results demonstrate that the contributions of other possible transitions such as 3s {sup 3,5}S-np {sup 3,5}P (n>3) directly feeding the lower 3s {sup 3,5}S levels are also significant and should be included for a better estimate of O atom densities.

  5. Ethanol and Water Adsorption on Transition-Metal 13-Atom Clusters: A Density Functional Theory Investigation within van der Waals Corrections.

    PubMed

    Zibordi-Besse, Larissa; Tereshchuk, Polina; Chaves, Anderson S; Da Silva, Juarez L F

    2016-06-23

    Transition-metal (TM) nanoparticles supported on oxides or carbon black have attracted much attention as potential catalysts for ethanol steam reforming reactions for hydrogen production. To improve the performance of nanocatalysts, a fundamental understanding of the interaction mechanism between water and ethanol with finite TM particles is required. In this article, we employed first-principles density functional theory with van der Waals (vdW) corrections to investigate the interaction of ethanol and water with TM13 clusters, where TM = Ni, Cu, Pd, Ag, Pt, and Au. We found that both water and ethanol bind via the anionic O atom to onefold TM sites, while at higher-energy structures, ethanol binds also via the H atom from the CH2 group to the TM sites, which can play an important role at real catalysts. The putative global minimum TM13 configurations are only slightly affected upon the adsorption of water or ethanol; however, for few systems, the compact higher-energy icosahedron structure changes its configuration upon ethanol or water adsorption. That is, those configurations are only shallow local minimums in the phase space. Except few deviations, we found similar trends for the magnitude of the adsorption energies of water and ethanol, that is, Ni13 > Pt13 > Pd13 and Cu13 > Au13 > Ag13, which is enhanced by the addition of the vdW correction (i.e., from 4% to 62%); however, the trend is the same. We found that the magnitude of the adsorption energy increases by shifting the center of gravity of the d-states toward the highest occupied molecular orbital. On the basis of the Mulliken and Hirshfeld charge analysis, as well as electron density differences, we identified the location of the charge redistribution and a tiny charge transfer (from 0.01 e to 0.19 e) from the molecules to the TM13 clusters. Our vibrational analysis indicates the red shifts in the OH modes upon binding of both water and ethanol molecules to the TM13 clusters, suggesting a weakening of

  6. Ethanol and Water Adsorption on Transition-Metal 13-Atom Clusters: A Density Functional Theory Investigation within van der Waals Corrections.

    PubMed

    Zibordi-Besse, Larissa; Tereshchuk, Polina; Chaves, Anderson S; Da Silva, Juarez L F

    2016-06-23

    Transition-metal (TM) nanoparticles supported on oxides or carbon black have attracted much attention as potential catalysts for ethanol steam reforming reactions for hydrogen production. To improve the performance of nanocatalysts, a fundamental understanding of the interaction mechanism between water and ethanol with finite TM particles is required. In this article, we employed first-principles density functional theory with van der Waals (vdW) corrections to investigate the interaction of ethanol and water with TM13 clusters, where TM = Ni, Cu, Pd, Ag, Pt, and Au. We found that both water and ethanol bind via the anionic O atom to onefold TM sites, while at higher-energy structures, ethanol binds also via the H atom from the CH2 group to the TM sites, which can play an important role at real catalysts. The putative global minimum TM13 configurations are only slightly affected upon the adsorption of water or ethanol; however, for few systems, the compact higher-energy icosahedron structure changes its configuration upon ethanol or water adsorption. That is, those configurations are only shallow local minimums in the phase space. Except few deviations, we found similar trends for the magnitude of the adsorption energies of water and ethanol, that is, Ni13 > Pt13 > Pd13 and Cu13 > Au13 > Ag13, which is enhanced by the addition of the vdW correction (i.e., from 4% to 62%); however, the trend is the same. We found that the magnitude of the adsorption energy increases by shifting the center of gravity of the d-states toward the highest occupied molecular orbital. On the basis of the Mulliken and Hirshfeld charge analysis, as well as electron density differences, we identified the location of the charge redistribution and a tiny charge transfer (from 0.01 e to 0.19 e) from the molecules to the TM13 clusters. Our vibrational analysis indicates the red shifts in the OH modes upon binding of both water and ethanol molecules to the TM13 clusters, suggesting a weakening of

  7. Assessment of the "6-31+G** + LANL2DZ" Mixed Basis Set Coupled with Density Functional Theory Methods and the Effective Core Potential: Prediction of Heats of Formation and Ionization Potentials for First-Row-Transition-Metal Complexes

    NASA Astrophysics Data System (ADS)

    Yang, Yue; Weaver, Michael N.; Merz, Kenneth M.

    2009-08-01

    Computational chemists have long demonstrated great interest in finding ways to reliably and accurately predict the molecular properties for transition-metal-containing complexes. This study is a continuation of our validation efforts of density functional theory (DFT) methods when applied to transition-metal-containing systems (Riley, K.E.; Merz, K. M., Jr. J. Phys. Chem. 2007, 111, 6044-6053). In our previous work we examined DFT using all-electron basis sets, but approaches incorporating effective core potentials (ECPs) are effective in reducing computational expense. With this in mind, our efforts were expanded to include evaluation of the performance of the basis set derived to approximate such an approach as well on the same set of density functionals. Indeed, employing an ECP basis such as LANL2DZ (Los Alamos National Laboratory 2 double ζ) for transition metals, while using all-electron basis sets for all other non-transition-metal atoms, has become more and more popular in computations on transition-metal-containing systems. In this study, we assess the performance of 12 different DFT functionals, from the GGA (generalized gradient approximation), hybrid-GGA, meta-GGA, and hybrid-meta-GGA classes, respectively, along with the 6-31+G** + LANL2DZ (on the transition metal) mixed basis set in predicting two important molecular properties, heats of formation and ionization potentials, for 94 and 58 systems containing first-row transition metals from Ti to Zn, which are all in the third row of the periodic table. An interesting note is that the inclusion of the exact exchange term in density functional methods generally increases the accuracy of ionization potential prediction for the hybrid-GGA methods but decreases the reliability of determining the heats of formation for transition-metal-containing complexes for all hybrid density functional methods. The hybrid-GGA functional B3LYP gives the best performance in predicting the ionization potentials, while the

  8. Critical Slowing of Density Fluctuations Approaching the Isotropic-Nematic Transition in Liquid Crystals: 2D IR Measurements and Mode Coupling Theory.

    PubMed

    Sokolowsky, Kathleen P; Bailey, Heather E; Hoffman, David J; Andersen, Hans C; Fayer, Michael D

    2016-07-21

    Two-dimensional infrared (2D IR) data are presented for a vibrational probe in three nematogens: 4-cyano-4'-pentylbiphenyl, 4-cyano-4'-octylbiphenyl, and 4-(trans-4-amylcyclohexyl)-benzonitrile. The spectral diffusion time constants in all three liquids in the isotropic phase are proportional to [T*/(T - T*)](1/2), where T* is 0.5-1 K below the isotropic-nematic phase transition temperature (TNI). Rescaling to a reduced temperature shows that the decays of the frequency-frequency correlation function (FFCF) for all three nematogens fall on the same curve, suggesting a universal dynamic behavior of nematogens above TNI. Spectral diffusion is complete before significant orientational relaxation in the liquid, as measured by optically heterodyne detected-optical Kerr effect (OHD-OKE) spectroscopy, and before any significant orientational randomization of the probe measured by polarization selective IR pump-probe experiments. To interpret the OHD-OKE and FFCF data, we constructed a mode coupling theory (MCT) schematic model for the relationships among three correlation functions: ϕ1, a correlator for large wave vector density fluctuations; ϕ2, the orientational correlation function whose time derivative is the observable in the OHD-OKE experiment; and ϕ3, the FFCF for the 2D IR experiment. The equations for ϕ1 and ϕ2 match those in the previous MCT schematic model for nematogens, and ϕ3 is coupled to the first two correlators in a straightforward manner. Resulting models fit the data very well. Across liquid crystals, the temperature dependences of the coupling constants show consistent, nonmonotonic behavior. A remarkable change in coupling occurs at ∼5 K above TNI, precisely where the rate of spectral diffusion in 5CB was observed to deviate from that of a similar nonmesogenic liquid.

  9. Critical Slowing of Density Fluctuations Approaching the Isotropic-Nematic Transition in Liquid Crystals: 2D IR Measurements and Mode Coupling Theory.

    PubMed

    Sokolowsky, Kathleen P; Bailey, Heather E; Hoffman, David J; Andersen, Hans C; Fayer, Michael D

    2016-07-21

    Two-dimensional infrared (2D IR) data are presented for a vibrational probe in three nematogens: 4-cyano-4'-pentylbiphenyl, 4-cyano-4'-octylbiphenyl, and 4-(trans-4-amylcyclohexyl)-benzonitrile. The spectral diffusion time constants in all three liquids in the isotropic phase are proportional to [T*/(T - T*)](1/2), where T* is 0.5-1 K below the isotropic-nematic phase transition temperature (TNI). Rescaling to a reduced temperature shows that the decays of the frequency-frequency correlation function (FFCF) for all three nematogens fall on the same curve, suggesting a universal dynamic behavior of nematogens above TNI. Spectral diffusion is complete before significant orientational relaxation in the liquid, as measured by optically heterodyne detected-optical Kerr effect (OHD-OKE) spectroscopy, and before any significant orientational randomization of the probe measured by polarization selective IR pump-probe experiments. To interpret the OHD-OKE and FFCF data, we constructed a mode coupling theory (MCT) schematic model for the relationships among three correlation functions: ϕ1, a correlator for large wave vector density fluctuations; ϕ2, the orientational correlation function whose time derivative is the observable in the OHD-OKE experiment; and ϕ3, the FFCF for the 2D IR experiment. The equations for ϕ1 and ϕ2 match those in the previous MCT schematic model for nematogens, and ϕ3 is coupled to the first two correlators in a straightforward manner. Resulting models fit the data very well. Across liquid crystals, the temperature dependences of the coupling constants show consistent, nonmonotonic behavior. A remarkable change in coupling occurs at ∼5 K above TNI, precisely where the rate of spectral diffusion in 5CB was observed to deviate from that of a similar nonmesogenic liquid. PMID:27363680

  10. An investigation of chlorine ligands in transition-metal complexes via ³⁵Cl solid-state NMR and density functional theory calculations.

    PubMed

    O'Keefe, Christopher A; Johnston, Karen E; Sutter, Kiplangat; Autschbach, Jochen; Gauvin, Régis; Trébosc, Julien; Delevoye, Laurent; Popoff, Nicolas; Taoufik, Mostafa; Oudatchin, Konstantin; Schurko, Robert W

    2014-09-15

    Chlorine ligands in a variety of diamagnetic transition-metal (TM) complexes in common structural motifs were studied using (35)Cl solid-state NMR (SSNMR), and insight into the origin of the observed (35)Cl NMR parameters was gained through first-principles density functional theory (DFT) calculations. The WURST-CPMG pulse sequence and the variable-offset cumulative spectrum (VOCS) methods were used to acquire static (35)Cl SSNMR powder patterns at both standard (9.4 T) and ultrahigh (21.1 T) magnetic field strengths, with the latter affording higher signal-to-noise ratios (S/N) and reduced experimental times (i.e., <1 h). Analytical simulations were performed to extract the (35)Cl electric field gradient (EFG) tensor and chemical shift (CS) tensor parameters. It was found that the chlorine ligands in various bonding environments (i.e., bridging, terminal-axial, and terminal-equatorial) have drastically different (35)Cl EFG tensor parameters, suggesting that (35)Cl SSNMR is ideal for characterizing chlorine ligands in TM complexes. A detailed localized molecular orbital (LMO) analysis was completed for NbCl5. It was found that the contributions of individual molecular orbitals must be considered to fully explain the observed EFG parameters, thereby negating simple arguments based on comparison of bond lengths and angles. Finally, we discuss the application of (35)Cl SSNMR for the structural characterization of WCl6 that has been grafted onto a silica support material. The resulting tungsten-chloride surface species is shown to be structurally distinct from the parent compound. PMID:25162702

  11. Square-antiprismatic eight-coordinate complexes of divalent first-row transition metal cations: a density functional theory exploration of the electronic-structural landscape.

    PubMed

    Conradie, Jeanet; Patra, Ashis K; Harrop, Todd C; Ghosh, Abhik

    2015-02-16

    Density functional theory (in the form of the PW91, BP86, OLYP, and B3LYP exchange-correlation functionals) has been used to map out the low-energy states of a series of eight-coordinate square-antiprismatic (D2d) first-row transition metal complexes, involving Mn(II), Fe(II), Co(II), Ni(II), and Cu(II), along with a pair of tetradentate N4 ligands. Of the five complexes, the Mn(II) and Fe(II) complexes have been synthesized and characterized structurally and spectroscopically, whereas the other three are as yet unknown. Each N4 ligand consists of a pair of terminal imidazole units linked by an o-phenylenediimine unit. The imidazole units are the strongest ligands in these complexes and dictate the spatial disposition of the metal three-dimensional orbitals. Thus, the dx(2)-y(2) orbital, whose lobes point directly at the coordinating imidazole nitrogens, has the highest orbital energy among the five d orbitals, whereas the dxy orbital has the lowest orbital energy. In general, the following orbital ordering (in order of increasing orbital energy) was found to be operative: dxy < dxz = dyz ≤ dz(2) < dx(2)-y(2). The square-antiprism geometry does not lead to large energy gaps between the d orbitals, which leads to an S = 2 ground state for the Fe(II) complex. Nevertheless, the dxy orbital has significantly lower energy relative to that of the dxz and dyz orbitals. Accordingly, the ground state of the Fe(II) complex corresponds unambiguously to a dxy(2)dxz(1)dyz(1)dz(2)(1)dx(2)-y(2)(1) electronic configuration. Unsurprisingly, the Mn(II) complex has an S = 5/2 ground state and no low-energy d-d excited states within 1.0 eV of the ground state. The Co(II) complex, on the other hand, has both a low-lying S = 1/2 state and multiple low-energy S = 3/2 states. Very long metal-nitrogen bonds are predicted for the Ni(II) and Cu(II) complexes; these bonds may be too fragile to survive in solution or in the solid state, and the complexes may therefore not be isolable

  12. Square-antiprismatic eight-coordinate complexes of divalent first-row transition metal cations: a density functional theory exploration of the electronic-structural landscape.

    PubMed

    Conradie, Jeanet; Patra, Ashis K; Harrop, Todd C; Ghosh, Abhik

    2015-02-16

    Density functional theory (in the form of the PW91, BP86, OLYP, and B3LYP exchange-correlation functionals) has been used to map out the low-energy states of a series of eight-coordinate square-antiprismatic (D2d) first-row transition metal complexes, involving Mn(II), Fe(II), Co(II), Ni(II), and Cu(II), along with a pair of tetradentate N4 ligands. Of the five complexes, the Mn(II) and Fe(II) complexes have been synthesized and characterized structurally and spectroscopically, whereas the other three are as yet unknown. Each N4 ligand consists of a pair of terminal imidazole units linked by an o-phenylenediimine unit. The imidazole units are the strongest ligands in these complexes and dictate the spatial disposition of the metal three-dimensional orbitals. Thus, the dx(2)-y(2) orbital, whose lobes point directly at the coordinating imidazole nitrogens, has the highest orbital energy among the five d orbitals, whereas the dxy orbital has the lowest orbital energy. In general, the following orbital ordering (in order of increasing orbital energy) was found to be operative: dxy < dxz = dyz ≤ dz(2) < dx(2)-y(2). The square-antiprism geometry does not lead to large energy gaps between the d orbitals, which leads to an S = 2 ground state for the Fe(II) complex. Nevertheless, the dxy orbital has significantly lower energy relative to that of the dxz and dyz orbitals. Accordingly, the ground state of the Fe(II) complex corresponds unambiguously to a dxy(2)dxz(1)dyz(1)dz(2)(1)dx(2)-y(2)(1) electronic configuration. Unsurprisingly, the Mn(II) complex has an S = 5/2 ground state and no low-energy d-d excited states within 1.0 eV of the ground state. The Co(II) complex, on the other hand, has both a low-lying S = 1/2 state and multiple low-energy S = 3/2 states. Very long metal-nitrogen bonds are predicted for the Ni(II) and Cu(II) complexes; these bonds may be too fragile to survive in solution or in the solid state, and the complexes may therefore not be isolable

  13. Spin Density Distribution in Open-Shell Transition Metal Systems: A Comparative Post-Hartree-Fock, Density Functional Theory, and Quantum Monte Carlo Study of the CuCl2 Molecule.

    PubMed

    Caffarel, Michel; Giner, Emmanuel; Scemama, Anthony; Ramírez-Solís, Alejandro

    2014-12-01

    We present a comparative study of the spatial distribution of the spin density of the ground state of CuCl2 using Density Functional Theory (DFT), quantum Monte Carlo (QMC), and post-Hartree-Fock wave function theory (WFT). A number of studies have shown that an accurate description of the electronic structure of the lowest-lying states of this molecule is particularly challenging due to the interplay between the strong dynamical correlation effects in the 3d shell and the delocalization of the 3d hole over the chlorine atoms. More generally, this problem is representative of the difficulties encountered when studying open-shell metal-containing molecular systems. Here, it is shown that qualitatively different results for the spin density distribution are obtained from the various quantum-mechanical approaches. At the DFT level, the spin density distribution is found to be very dependent on the functional employed. At the QMC level, Fixed-Node Diffusion Monte Carlo (FN-DMC) results are strongly dependent on the nodal structure of the trial wave function. Regarding wave function methods, most approaches not including a very high amount of dynamic correlation effects lead to a much too high localization of the spin density on the copper atom, in sharp contrast with DFT. To shed some light on these conflicting results Full CI-type (FCI) calculations using the 6-31G basis set and based on a selection process of the most important determinants, the so-called CIPSI approach (Configuration Interaction with Perturbative Selection done Iteratively) are performed. Quite remarkably, it is found that for this 63-electron molecule and a full CI space including about 10(18) determinants, the FCI limit can almost be reached. Putting all results together, a natural and coherent picture for the spin distribution is proposed. PMID:26583212

  14. Spin Density Distribution in Open-Shell Transition Metal Systems: A Comparative Post-Hartree-Fock, Density Functional Theory, and Quantum Monte Carlo Study of the CuCl2 Molecule.

    PubMed

    Caffarel, Michel; Giner, Emmanuel; Scemama, Anthony; Ramírez-Solís, Alejandro

    2014-12-01

    We present a comparative study of the spatial distribution of the spin density of the ground state of CuCl2 using Density Functional Theory (DFT), quantum Monte Carlo (QMC), and post-Hartree-Fock wave function theory (WFT). A number of studies have shown that an accurate description of the electronic structure of the lowest-lying states of this molecule is particularly challenging due to the interplay between the strong dynamical correlation effects in the 3d shell and the delocalization of the 3d hole over the chlorine atoms. More generally, this problem is representative of the difficulties encountered when studying open-shell metal-containing molecular systems. Here, it is shown that qualitatively different results for the spin density distribution are obtained from the various quantum-mechanical approaches. At the DFT level, the spin density distribution is found to be very dependent on the functional employed. At the QMC level, Fixed-Node Diffusion Monte Carlo (FN-DMC) results are strongly dependent on the nodal structure of the trial wave function. Regarding wave function methods, most approaches not including a very high amount of dynamic correlation effects lead to a much too high localization of the spin density on the copper atom, in sharp contrast with DFT. To shed some light on these conflicting results Full CI-type (FCI) calculations using the 6-31G basis set and based on a selection process of the most important determinants, the so-called CIPSI approach (Configuration Interaction with Perturbative Selection done Iteratively) are performed. Quite remarkably, it is found that for this 63-electron molecule and a full CI space including about 10(18) determinants, the FCI limit can almost be reached. Putting all results together, a natural and coherent picture for the spin distribution is proposed.

  15. Finite-temperature second-order many-body perturbation and Hartree–Fock theories for one-dimensional solids: An application to Peierls and charge-density-wave transitions in conjugated polymers

    SciTech Connect

    He, Xiao; Ryu, Shinsei; Hirata, So

    2014-01-14

    Finite-temperature extensions of ab initio Gaussian-basis-set spin-restricted Hartree–Fock (HF) and second-order many-body perturbation (MP2) theories are implemented for infinitely extended, periodic, one-dimensional solids and applied to the Peierls and charge-density-wave (CDW) transitions in polyyne and all-trans polyacetylene. The HF theory predicts insulating CDW ground states for both systems in their equidistant structures at low temperatures. In the same structures, they turn metallic at high temperatures. Starting from the “dimerized” low-temperature equilibrium structures, the systems need even higher temperatures to undergo a Peierls transition, which is accompanied by geometric as well as electronic distortions from dimerized to non-dimerized forms. The conventional finite-temperature MP2 theory shows a sign of divergence in any phase at any nonzero temperature and is useless. The renormalized finite-temperature MP2 (MP2R) theory is divergent only near metallic electronic structures, but is well behaved elsewhere. MP2R also predicts CDW and Peierls transitions occurring at two different temperatures. The effect of electron correlation is primarily to lower the Peierls transition temperature.

  16. Finite-temperature second-order many-body perturbation and Hartree-Fock theories for one-dimensional solids: an application to Peierls and charge-density-wave transitions in conjugated polymers.

    PubMed

    He, Xiao; Ryu, Shinsei; Hirata, So

    2014-01-14

    Finite-temperature extensions of ab initio Gaussian-basis-set spin-restricted Hartree-Fock (HF) and second-order many-body perturbation (MP2) theories are implemented for infinitely extended, periodic, one-dimensional solids and applied to the Peierls and charge-density-wave (CDW) transitions in polyyne and all-trans polyacetylene. The HF theory predicts insulating CDW ground states for both systems in their equidistant structures at low temperatures. In the same structures, they turn metallic at high temperatures. Starting from the "dimerized" low-temperature equilibrium structures, the systems need even higher temperatures to undergo a Peierls transition, which is accompanied by geometric as well as electronic distortions from dimerized to non-dimerized forms. The conventional finite-temperature MP2 theory shows a sign of divergence in any phase at any nonzero temperature and is useless. The renormalized finite-temperature MP2 (MP2R) theory is divergent only near metallic electronic structures, but is well behaved elsewhere. MP2R also predicts CDW and Peierls transitions occurring at two different temperatures. The effect of electron correlation is primarily to lower the Peierls transition temperature.

  17. Phase-field model of solid-liquid phase transition with density difference and latent heat in velocity and elastic fields.

    PubMed

    Takae, Kyohei; Onuki, Akira

    2011-04-01

    We present a phase-field model of solid-liquid transitions with inhomogeneous temperature in one-component systems, including hydrodynamics and elasticity. Our model can describe plastic deformations at large elastic strains. We use it to investigate the melting of a solid domain, accounting for the latent heat effect, where there appears a velocity field in liquid and an elastic field in solid. We present simulation results in two dimensions for three cases of melting. First, a solid domain is placed on a heated wall, which melts mostly near the solid-liquid-wall contact region. Second, a solid domain is suspended in a warmer liquid under shear flow, which rotates as a whole because of elasticity and melts gradually. Cooling of the surrounding liquid is accelerated by convection. Third, a solid rod is under high compression in liquid, where slips appear from the solid-liquid interface, leading to a plastic deformation. Subsequently, melting starts in the plastically deformed areas, eventually resulting in the fracture of the rod into pieces. In these phase-transition processes, the interface temperature is kept nearly equal to the coexisting temperature T(cs)(p) away from the heated wall, but this local equilibrium is not attained near the the contact region. We also examine a first-order liquid-liquid phase transition under heating from a boundary in one-component liquids.

  18. Transition heating rates determined on a 0.006 scale space shuttle orbiter model (no. 50-0) in the NASA/LaRC Mach 8 variable density wind tunnel test (OH14)

    NASA Technical Reports Server (NTRS)

    Cummings, J.

    1976-01-01

    Data obtained from wind tunnel tests of an .006-scale space shuttle orbiter model in the 18 in. Variable Density Wind Tunnel are presented. The tests, denoted as OH14, were performed to determine transition heating rates using thin skin thermocouples located at various locations on the space shuttle orbiter. The model was tested at M = 8.0 for a range of Reynolds numbers per foot varying from 1.0 to 10.0 million with angles-of-attack from 20 to 35 degrees incremented by 5 degrees.

  19. Finite temperature and density depletion effects on persistent current state transitions and critical velocity of a toroidal Bose-Einstein condensate

    NASA Astrophysics Data System (ADS)

    Kumar, Avinash; Eckel, Stephen; Jendrzejewski, Fred; Campbell, Gretchen

    We study the decay of a persistent, quantized current state in a toroidal geometry. Our experiment involves trapping neutral 23Na atoms in an all optical ``target trap'' shaped potential. This potential consists of a disc surrounded by an annular potential. A current in a superfluid can be sustained only below a critical current. This critical current can be tuned by introducing a density perturbation which depletes the local density. The decay time of a persistent current state can also be controlled by enhancing fluctuations of the system thermally. We study the decay at four different temperatures between 30 nK and 190 nK. For each temperature we record the decay at four different perturbation strengths. We find that increasing the magnitude of the density depletion or the temperature leads to a faster decay, and have seen the decay constant change by over two orders of magnitude. We also studied the size of hysteresis loop between different current states as a function of temperature, allowing us to extract a critical velocity. We find that the discrepancies between the experimentally extracted critical velocity and theoretically calculated critical velocity (using local-density approximation) decreases as the temperature is decreased. Now at University of Heidelberg.

  20. Population age and initial density in a patchy environment affect the occurrence of abrupt transitions in a birth-and-death model of Taylor's law

    USGS Publications Warehouse

    Jiang, Jiang; DeAngelis, Donald L.; Zhang, B.; Cohen, J.E.

    2014-01-01

    Taylor's power law describes an empirical relationship between the mean and variance of population densities in field data, in which the variance varies as a power, b, of the mean. Most studies report values of b varying between 1 and 2. However, Cohen (2014a) showed recently that smooth changes in environmental conditions in a model can lead to an abrupt, infinite change in b. To understand what factors can influence the occurrence of an abrupt change in b, we used both mathematical analysis and Monte Carlo samples from a model in which populations of the same species settled on patches, and each population followed independently a stochastic linear birth-and-death process. We investigated how the power relationship responds to a smooth change of population growth rate, under different sampling strategies, initial population density, and population age. We showed analytically that, if the initial populations differ only in density, and samples are taken from all patches after the same time period following a major invasion event, Taylor's law holds with exponent b=1, regardless of the population growth rate. If samples are taken at different times from patches that have the same initial population densities, we calculate an abrupt shift of b, as predicted by Cohen (2014a). The loss of linearity between log variance and log mean is a leading indicator of the abrupt shift. If both initial population densities and population ages vary among patches, estimates of b lie between 1 and 2, as in most empirical studies. But the value of b declines to ~1 as the system approaches a critical point. Our results can inform empirical studies that might be designed to demonstrate an abrupt shift in Taylor's law.

  1. A Density Functional Theory Based Protocol to Compute the Redox Potential of Transition Metal Complex with the Correction of Pseudo-Counterion: General Theory and Applications.

    PubMed

    Matsui, Toru; Kitagawa, Yasutaka; Shigeta, Yasuteru; Okumura, Mitsutaka

    2013-07-01

    We propose an accurate scheme to evaluate the redox potential of a wide variety of transition metal complexes by adding a charge-dependent correction term for a counterion around the charged complexes, which is based on Generalized Born theory, to the solvation energy. The mean absolute error (MAE) toward experimental redox potentials of charged complexes is considerably reduced from 0.81 V (maximum error 1.22 V) to 0.22 V (maximum error 0.50 V). We found a remarkable exchange-correlation functional dependence on the results rather than the basis set ones. The combination of Wachters+f (for metal) and 6-31++G(d,p) (for other atoms) with the B3LYP functional gives the least MAE 0.15 V for the test complexes. This scheme is applicable to other solvents, and heavier transition metal complexes such as M1(CO)5(pycn) (M1 = Cr, Mo, W), M2(mnt)2 (M2 = Ni, Pd, Pt), and M3(bpy)3 (M3 = Fe, Ru, Os) with the same quality.

  2. Relative Ages of the Highlands, Lowlands, and Transition Zone Along a Portion of the Mars Crustal Dichotomy from Densities of Visible and Buried Impact Craters

    NASA Technical Reports Server (NTRS)

    DeSoto, G. E.; Frey, H. V.

    2005-01-01

    Understanding the fundamental age relationships of the different parts of the Mars Crustal Dichotomy is essential to fully understanding the events that shaped the early history and formation of the surface of Mars. A dominant question is what are the true relative ages of the Northern Lowlands and the Southern Highlands? Using MOLA data from the Mars Global Surveyor and Viking visual images, a dataset of both buried and visible crater diameters was created over a nine million sq km study area of a section of the dichotomy boundary stretching from Arabia Terra to Utopia Planitia. Cumulative frequency plots on a log-log scale were used to determine the relative ages for the Highlands, the Lowlands, and the Transition Zone, separately for the visible, the buried and the combined total (visible+ buried) populations. We find the overall Highland crater population in this area is slightly older than the Lowlands, consistent with previous global studies, but the Lowlands and Transition Zone are also very old and formed at roughly the same time. It appears that the formation of the Lowlands in this region formed contemporaneously with a large-scale resurfacing event in the Highlands, perhaps caused by the process responsible for the Lowland formation.

  3. Analyzing topological defects in disordered charge density waves in transition-metal dichalcogenides TaSe2 and TaS2 using scanning tunneling microscopy

    NASA Astrophysics Data System (ADS)

    Schaper, Danielle; McElroy, Kyle; Calleja, Eduardo; Dai, Jixia; Li, Lijun; Lu, Wenjian; Sun, Yuping; Zhu, Xiangde

    2014-03-01

    Charged ordered states are becoming a common feature in the phase diagrams of correlated materials. In many cased there are indications that doping controlled quantum critical points between the CO state and others are related to interesting properties including superconductivity. An interesting test case is the ordered 2D CDW found in the transition metal dichalcogenides. We performed an analytical study on the dichalcogenides tantalum disulfide (TaS2) and tantalum diselenide (TaSe2) to observe how CDWs present in the material can be melted as disorder is introduced into the system via copper doping. Data was taken using a scanning tunneling microscope (STM) below the transition to the CDW state, both with and without copper dopants added. The resulting topographs were then analyzed to investigate the relationship between the phase and the amplitude of the disordered CDW. We found that the copper doping caused disorder in the CDW state characterized by phase wanderings and 2 π phase winding ``point defects'' in the CDW not present in the undoped parent compound. The locations of these point defects and windings were, in turn, found to have the characteristics of topological defects. Implications for studies of other disordered CO states seen in STM will be discussed.

  4. Role of electronic correlation in high-low temperature phase transition of hexagonal nickel sulfide: a comparative density functional theory study with and without correction for on-site Coulomb interaction.

    PubMed

    Zhang, Wei-Bing; Li, Jie; Tang, Bi-Yu

    2013-06-28

    The structural, electronic, magnetic, and elastic properties of hexagonal nickel sulfide (NiS) have been investigated comparatively by Density Functional theory (DFT) and DFT plus correction for on-site Coulomb interaction (DFT+U), in which two different exchange correlation functionals local density approximations (LDA) and general gradient approximations (GGA) in the form of Perdew-Burke-Ernzerhof (PBE) are used. Our results indicate LDA and PBE methods predict hexagonal NiS to be a paramagnetic metal whereas LDA(PBE)+U calculations with reasonable on-site Coulomb interaction energy give the antiferromagnetic insulating state of low temperature hexagonal NiS successfully. Meanwhile, compared with LDA(PBE) results, LDA(PBE)+U methods give larger lattice parameters, crystal volume, and shear constant c44, consistent with the experimental picture during high-low temperature phase transition of hexagonal NiS, in which an increase of the shear constant c44 and lattice parameters were found in the low-temperature antiferromagnetic phase. The present DFT and DFT+U calculations provide a reasonable description for the properties of high temperature and low temperature hexagonal NiS respectively, which indicates that electronic correlation is responsible for this high-low temperature phase transition.

  5. Finite-temperature coupled-cluster, many-body perturbation, and restricted and unrestricted Hartree–Fock study on one-dimensional solids: Luttinger liquids, Peierls transitions, and spin- and charge-density waves

    SciTech Connect

    Hermes, Matthew R.; Hirata, So

    2015-09-14

    One-dimensional (1D) solids exhibit a number of striking electronic structures including charge-density wave (CDW) and spin-density wave (SDW). Also, the Peierls theorem states that at zero temperature, a 1D system predicted by simple band theory to be a metal will spontaneously dimerize and open a finite fundamental bandgap, while at higher temperatures, it will assume the equidistant geometry with zero bandgap (a Peierls transition). We computationally study these unique electronic structures and transition in polyyne and all-trans polyacetylene using finite-temperature generalizations of ab initio spin-unrestricted Hartree–Fock (UHF) and spin-restricted coupled-cluster doubles (CCD) theories, extending upon previous work [He et al., J. Chem. Phys. 140, 024702 (2014)] that is based on spin-restricted Hartree–Fock (RHF) and second-order many-body perturbation (MP2) theories. Unlike RHF, UHF can predict SDW as well as CDW and metallic states, and unlike MP2, CCD does not diverge even if the underlying RHF reference wave function is metallic. UHF predicts a gapped SDW state with no dimerization at low temperatures, which gradually becomes metallic as the temperature is raised. CCD, meanwhile, confirms that electron correlation lowers the Peierls transition temperature. Furthermore, we show that the results from all theories for both polymers are subject to a unified interpretation in terms of the UHF solutions to the Hubbard–Peierls model using different values of the electron-electron interaction strength, U/t, in its Hamiltonian. The CCD wave function is shown to encompass the form of the exact solution of the Tomonaga–Luttinger model and is thus expected to describe accurately the electronic structure of Luttinger liquids.

  6. Finite-temperature coupled-cluster, many-body perturbation, and restricted and unrestricted Hartree-Fock study on one-dimensional solids: Luttinger liquids, Peierls transitions, and spin- and charge-density waves.

    PubMed

    Hermes, Matthew R; Hirata, So

    2015-09-14

    One-dimensional (1D) solids exhibit a number of striking electronic structures including charge-density wave (CDW) and spin-density wave (SDW). Also, the Peierls theorem states that at zero temperature, a 1D system predicted by simple band theory to be a metal will spontaneously dimerize and open a finite fundamental bandgap, while at higher temperatures, it will assume the equidistant geometry with zero bandgap (a Peierls transition). We computationally study these unique electronic structures and transition in polyyne and all-trans polyacetylene using finite-temperature generalizations of ab initio spin-unrestricted Hartree-Fock (UHF) and spin-restricted coupled-cluster doubles (CCD) theories, extending upon previous work [He et al., J. Chem. Phys. 140, 024702 (2014)] that is based on spin-restricted Hartree-Fock (RHF) and second-order many-body perturbation (MP2) theories. Unlike RHF, UHF can predict SDW as well as CDW and metallic states, and unlike MP2, CCD does not diverge even if the underlying RHF reference wave function is metallic. UHF predicts a gapped SDW state with no dimerization at low temperatures, which gradually becomes metallic as the temperature is raised. CCD, meanwhile, confirms that electron correlation lowers the Peierls transition temperature. Furthermore, we show that the results from all theories for both polymers are subject to a unified interpretation in terms of the UHF solutions to the Hubbard-Peierls model using different values of the electron-electron interaction strength, U/t, in its Hamiltonian. The CCD wave function is shown to encompass the form of the exact solution of the Tomonaga-Luttinger model and is thus expected to describe accurately the electronic structure of Luttinger liquids. PMID:26374011

  7. Density Functional Theory in Transition-Metal Chemistry: Relative Energies of Low-Lying States of Iron Compounds and the Effect of Spatial Symmetry Breaking

    SciTech Connect

    Sorkin, Anastassia; Iron, Mark A.; Truhlar, Donald G.

    2008-02-01

    The research described in this product was performed in part in the Environmental Molecular Sciences Laboratory, a national scientific user facility sponsored by the Department of Energy's Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory. The ground and lower excited states of Fe2, Fe2 -, and FeO+ were studied using a number of density functional theory (DFT) methods. Specific attention was paid to the relative state energies, the internuclear distances (re), and the harmonic vibrational frequencies (öe). A number of factors influencing the calculated values of these properties were examined. These include basis sets, the nature of the density functional chosen, the percentage of Hartree- Fock exchange in the density functional, and constraints on orbital symmetry. A number of different types of generalized gradient approximation (GGA) density functionals (straight GGA, hybrid GGA, meta-GGA, and hybrid meta-GGA) were examined, and it was found that the best results were obtained with hybrid GGA or hybrid meta-GGA functionals that contain nonzero fractions of HF exchange; specifically, the best overall results were obtained with B3LYP, M05, and M06, closely followed by B1LYP. One significant observation was the effect of enforcing symmetry on the orbitals. When a degenerate orbital (ð or ä) is partially occupied in the 4¼ excited state of FeO+, reducing the enforced symmetry (from C6v to C4v to C2v) results in a lower energy since these degenerate orbitals are split in the lower symmetries. The results obtained were compared to higher level ab initio results from the literature and to recent PBE+U plane wave results by Kulik et al. (Phys. Rev. Lett. 2006, 97, 103001). It was found that some of the improvements that were afforded by the semiempirical +U correction can also be accomplished by improving the form of the DFT functional and, in one case, by not enforcing high symmetry on the orbitals.

  8. Critical Assessment of Time-Dependent Density Functional Theory for Excited States of Open-Shell Systems: II. Doublet-Quartet Transitions.

    PubMed

    Li, Zhendong; Liu, Wenjian

    2016-06-14

    Compared with closed-shell systems, open-shell systems place three additional challenges to time-dependent density functional theory (TD-DFT) for electronically excited states: (a) the spin-contamination problem is a serious issue; (b) the exchange-correlation (XC) kernel may be numerically instable; and (c) the single-determinant description of open-shell ground states readily becomes energetically instable. Confined to flip-up single excitations, the spin-contamination problem can largely be avoided by using the spin-flip TD-DFT (SF-TD-DFT) formalism, provided that a noncollinear XC kernel is employed. As for the numerical instabilities associated with such a kernel, only an ad hoc scheme has been proposed so far, viz., the ALDA0 kernel, which amounts to setting the divergent components (arising from density gradients and kinetic energy density) simply to zero. The ground-state instability problem can effectively be avoided by introducing the Tamm-Dancoff approximation (TDA) to TD-DFT. Therefore, on a general basis, the SF-TDA/ALDA0 Ansatz is so far the only promising means within the TD-DFT framework for flip-up single excitations of open-shell systems. To assess systematically the performance of SF-TDA/ALDA0, in total 61 low-lying quartet excited states of the benchmark set of 11 small radicals [J. Chem. Theory Comput. 2016, 12, 238] are investigated with various XC functionals. Taking the MRCISD+Q (multireference configuration interaction with singles and doubles plus the Davidson correction) results as benchmark, it is found that the mean absolute errors of SF-TDA/ALDA0 with the SAOP (statistical averaging of model orbital potentials), global hybrid, and range-separated hybrid functionals are in the range of 0.2-0.4 eV. This is in line not only with the typical accuracy of TD-DFT for singlet and triplet excited states of closed-shell systems but also with the gross accuracy of spin-adapted TD-DFT for spin-conserving excited states of open-shell systems. PMID

  9. Critical Assessment of Time-Dependent Density Functional Theory for Excited States of Open-Shell Systems: II. Doublet-Quartet Transitions.

    PubMed

    Li, Zhendong; Liu, Wenjian

    2016-06-14

    Compared with closed-shell systems, open-shell systems place three additional challenges to time-dependent density functional theory (TD-DFT) for electronically excited states: (a) the spin-contamination problem is a serious issue; (b) the exchange-correlation (XC) kernel may be numerically instable; and (c) the single-determinant description of open-shell ground states readily becomes energetically instable. Confined to flip-up single excitations, the spin-contamination problem can largely be avoided by using the spin-flip TD-DFT (SF-TD-DFT) formalism, provided that a noncollinear XC kernel is employed. As for the numerical instabilities associated with such a kernel, only an ad hoc scheme has been proposed so far, viz., the ALDA0 kernel, which amounts to setting the divergent components (arising from density gradients and kinetic energy density) simply to zero. The ground-state instability problem can effectively be avoided by introducing the Tamm-Dancoff approximation (TDA) to TD-DFT. Therefore, on a general basis, the SF-TDA/ALDA0 Ansatz is so far the only promising means within the TD-DFT framework for flip-up single excitations of open-shell systems. To assess systematically the performance of SF-TDA/ALDA0, in total 61 low-lying quartet excited states of the benchmark set of 11 small radicals [J. Chem. Theory Comput. 2016, 12, 238] are investigated with various XC functionals. Taking the MRCISD+Q (multireference configuration interaction with singles and doubles plus the Davidson correction) results as benchmark, it is found that the mean absolute errors of SF-TDA/ALDA0 with the SAOP (statistical averaging of model orbital potentials), global hybrid, and range-separated hybrid functionals are in the range of 0.2-0.4 eV. This is in line not only with the typical accuracy of TD-DFT for singlet and triplet excited states of closed-shell systems but also with the gross accuracy of spin-adapted TD-DFT for spin-conserving excited states of open-shell systems.

  10. Effects of van der Waals density functional corrections on trends in furfural adsorption and hydrogenation on close-packed transition metal surfaces

    NASA Astrophysics Data System (ADS)

    Liu, Bin; Cheng, Lei; Curtiss, Larry; Greeley, Jeffrey

    2014-04-01

    The hydrogenation of furfural to furfuryl alcohol on Pd(111), Cu(111) and Pt(111) is studied with both standard Density Functional Theory (DFT)-GGA functionals and with van der Waals-corrected density functionals. VdW-DF functionals, including optPBE, optB88, optB86b, and Grimme's method, are used to optimize the adsorption configurations of furfural, furfuryl alcohol, and related intermediates resulting from hydrogenation of furfural, and the results are compared to corresponding values determined with GGA functionals, including PW91 and PBE. On Pd(111) and Pt(111), the adsorption geometries of the intermediates are not noticeably different between the two classes of functionals, while on Cu(111), modest changes are seen in both the perpendicular distance and the orientation of the aromatic ring with respect to the planar surface. In general, the binding energies increase substantially in magnitude as a result of van der Waals contributions on all metals. In contrast, however, dispersion effects on the kinetics of hydrogenation are relatively small. It is found that activation barriers are not significantly affected by the inclusion of dispersion effects, and a Brønsted-Evans-Polanyi relationship developed solely from PW91 calculations on Pd(111) is capable of describing corresponding results on Cu(111) and Pt(111), even when the dispersion effects are included. Finally, the reaction energies and barriers derived from the dispersion-corrected and pure GGA calculations are used to plot simple potential energy profiles for furfural hydrogenation to furfuryl alcohol on the three considered metals, and an approximately constant downshift of the energetics due to the dispersion corrections is observed.

  11. Effects of van der Waals Density Functional Corrections on Trends in Furfural Adsorption and Hydrogenation on Close-Packed Transition Metal Surfaces

    SciTech Connect

    Liu, Bin; Cheng, Lei; Curtiss, Larry A.; Greeley, Jeffrey P.

    2014-04-01

    The hydrogenation of furfural to furfuryl alcohol on Pd(111), Cu(111) and Pt(111) is studied with both standard Density Functional Theory (DFT)-GGA functionals and with van der Waals-corrected density functionals. VdWDF functionals, including optPBE, optB88, optB86b, and Grimme's method, are used to optimize the adsorption configurations of furfural, furfuryl alcohol, and related intermediates resulting from hydrogenation of furfural, and the results are compared to corresponding values determined with GGA functionals, including PW91 and PBE. On Pd(111) and Pt(111), the adsorption geometries of the intermediates are not noticeably different between the two classes of functionals, while on Cu(111), modest changes are seen in both the erpendicular distance and the orientation of the aromatic ringwith respect to the planar surface. In general, the binding energies increase substantially in magnitude as a result of van derWaals contributions on all metals. In contrast, however, dispersion effects on the kinetics of hydrogenation are relatively small. It is found that activation barriers are not significantly affected by the inclusion of dispersion effects, and a Brønsted–Evans–Polanyi relationship developed solely fromPW91 calculations on Pd(111) is capable of describing corresponding results on Cu(111) and Pt(111), even when the dispersion effects are included. Finally, the reaction energies and barriers derived from the dispersion-corrected and pure GGA calculations are used to plot simple potential energy profiles for furfural hydrogenation to furfuryl alcohol on the three considered metals, and an approximately constant downshift of the energetics due to the dispersion corrections is observed.

  12. Dietary Isoflavones and Bone Mineral Density during Mid-Life and the Menopause Transition: Cross-Sectional and Longitudinal Results from the SWAN Phytoestrogen Study

    PubMed Central

    Greendale, Gail A.; Tseng, Chi-hong; Han, Weijuan; Huang, Mei-Hua; Leung, Katherine; Crawford, Sybil; Gold, Ellen B.; Waetjen, L. Elaine; Karlamangla, Arun S.

    2014-01-01

    Objective To examine the cross-sectional and longitudinal relations between dietary intake of isoflavones and BMD of the lumbar spine (LS) and femoral neck (FN) in Black, White, Chinese and Japanese women during the menopause transition (MT). Methods We tested whether tertiles of isoflavone intake were associated with baseline BMD, when all women were pre- or early perimenopausal. To analyze whether isoflavone intake was associated with longitudinal BMD, we fit piece-wise linear models to repeated measurements of baseline-normalized LS or FN BMD, as functions of time before or after the final menstrual period (FMP) date. Results Multiply-adjusted mean FN BMD values of premenopausal, Japanese women were monotonically, positively related to isoflavone consumption (p for trend = 0.0003). Otherwise, no statistically significant baseline associations were observed. During the time period of 1 year prior to through 5 years after the FMP, all participants lost LS and FN BMD. Loss was unrelated to isoflavone intake, with the exception of Japanese women during 1 year prior to 2 years after the FMP: higher tertiles of isoflavone intake were associated with greater annual LS BMD loss rates (p for trend = 0.01) and FN loss rates (p for trend = 0.04). Conclusions In Japanese women, higher isoflavone intake was associated with higher peak FN BMD but also with greater rates of LS and FN BMD loss during the MT. Results in the other racial/ethnic groups did not support a relation between dietary intake of isoflavones and either peak BMD or BMD loss during the MT. PMID:25116050

  13. Biofuel combustion. Energetics and kinetics of hydrogen abstraction from carbon-1 in n-butanol by the hydroperoxyl radical calculated by coupled cluster and density functional theories and multistructural variational transition-state theory with multidimensional tunneling.

    PubMed

    Alecu, I M; Zheng, Jingjing; Papajak, Ewa; Yu, Tao; Truhlar, Donald G

    2012-12-20

    Multistructural canonical variational transition-state theory with small-curvature multidimensional tunneling (MS-CVT/SCT) is employed to calculate thermal rate constants for hydrogen-atom abstraction from carbon-1 of n-butanol by the hydroperoxyl radical over the temperature range 250-2000 K. The M08-SO hybrid meta-GGA density functional was validated against CCSD(T)-F12a explicitly correlated wave function calculations with the jul-cc-pVTZ basis set. It was then used to compute the properties of all stationary points and the energies and Hessians of a few nonstationary points along the reaction path, which were then used to generate a potential energy surface by the multiconfiguration Shepard interpolation (MCSI) method. The internal rotations in the transition state for this reaction (like those in the reactant alcohol) are strongly coupled to each other and generate multiple stable conformations, which make important contributions to the partition functions. It is shown that neglecting to account for the multiple-structure effects and torsional potential anharmonicity effects that arise from the torsional modes would lead to order-of-magnitude errors in the calculated rate constants at temperatures of interest in combustion. PMID:23151032

  14. The effect of basis set and exchange-correlation functional on time-dependent density functional theory calculations within the Tamm-Dancoff approximation of the x-ray emission spectroscopy of transition metal complexes.

    PubMed

    Roper, Ian P E; Besley, Nicholas A

    2016-03-21

    The simulation of X-ray emission spectra of transition metal complexes with time-dependent density functional theory (TDDFT) is investigated. X-ray emission spectra can be computed within TDDFT in conjunction with the Tamm-Dancoff approximation by using a reference determinant with a vacancy in the relevant core orbital, and these calculations can be performed using the frozen orbital approximation or with the relaxation of the orbitals of the intermediate core-ionised state included. Both standard exchange-correlation functionals and functionals specifically designed for X-ray emission spectroscopy are studied, and it is shown that the computed spectral band profiles are sensitive to the exchange-correlation functional used. The computed intensities of the spectral bands can be rationalised by considering the metal p orbital character of the valence molecular orbitals. To compute X-ray emission spectra with the correct energy scale allowing a direct comparison with experiment requires the relaxation of the core-ionised state to be included and the use of specifically designed functionals with increased amounts of Hartree-Fock exchange in conjunction with high quality basis sets. A range-corrected functional with increased Hartree-Fock exchange in the short range provides transition energies close to experiment and spectral band profiles that have a similar accuracy to those from standard functionals.

  15. Benchmark study of the performance of density functional theory for bond activations with (ni,pd)-based transition-metal catalysts.

    PubMed

    Steinmetz, Marc; Grimme, Stefan

    2013-06-01

    The performance of 23 density functionals, including one LDA, four GGAs, three meta-GGAs, three hybrid GGAs, eight hybrid meta-GGAs, and ten double-hybrid functionals, was investigated for the computation of activation energies of various covalent main-group single bonds by four catalysts: Pd, PdCl(-), PdCl2, and Ni (all in the singlet state). A reactant complex, the barrier, and reaction energy were considered, leading to 164 energy data points for statistical analysis. Extended Gaussian AO basis sets were used in all calculations. The best functional for the complete benchmark set relative to estimated CCSD(T)/CBS reference data is PBE0-D3, with an MAD value of 1.1 kcal mol(-1) followed by PW6B95-D3, the double hybrid PWPB95-D3, and B3LYP-D3 (1.9 kcal mol(-1) each). The other tested hybrid meta-GGAs perform less well (M06-HF: 7.0 kcal mol(-1); M06-2X: 6.3 kcal mol(-1); M06: 4.9 kcal mol(-1)) for the investigated reactions. In the Ni case, some double hybrids show larger errors due to partial breakdown of the perturbative treatment for the correlation energy in cases with difficult electronic structures (partial multi-reference character). Only double hybrids either with very low amounts of perturbative correlation (e.g., PBE0-DH) or that use the opposite-spin correlation component only (e.g., PWPB95) seem to be more robust. We also investigated the effect of the D3 dispersion correction. While the barriers are not affected by this correction, significant and mostly positive results were observed for reaction energies. Furthermore, six very recently proposed double-hybrid functionals were analyzed regarding the influence of the amount of Fock exchange as well as the type of perturbative correlation treatment. According to these results, double hybrids with <50-60 % of exact exchange and ∼30 % perturbative correlation perform best.

  16. Gifts from Exoplanetary Transits

    NASA Astrophysics Data System (ADS)

    Narita, Norio

    2009-08-01

    The discovery of transiting extrasolar planets has enabled us to do a number of interesting studies. Transit photometry reveals the radius and the orbital inclination of transiting planets, which allows us to learn the true mass and density of the respective planets by the combined information from radial velocity (RV) measurements. In addition, follow-up observations of transiting planets, looking at such things as secondary eclipses, transit timing variations, transmission spectroscopy, and the Rossiter-McLaughlin effect, provide us information about their dayside temperatures, unseen bodies in systems, planetary atmospheres, and the obliquity of planetary orbits. Such observational information, which will provide us a greater understanding of extrasolar planets, is available only for transiting planets. Here, I briefly summarize what we can learn from transiting planets and introduce previous studies.

  17. Double excitations and state-to-state transition dipoles in π-π∗ excited singlet states of linear polyenes: Time-dependent density-functional theory versus multiconfigurational methods

    NASA Astrophysics Data System (ADS)

    Mikhailov, Ivan A.; Tafur, Sergio; Masunov, Artëm E.

    2008-01-01

    The effect of static and dynamic electron correlation on the nature of excited states and state-to-state transition dipole moments is studied with a multideterminant wave function approach on the example of all-trans linear polyenes ( C4H6 , C6H8 , and C8H10 ). Symmetry-forbidden singlet nAg states were found to separate into three groups: purely single, mostly single, and mostly double excitations. The excited-state absorption spectrum is dominated by two bright transitions: 1Bu-2Ag and 1Bu-mAg , where mAg is the state, corresponding to two-electron excitation from the highest occupied to lowest unoccupied molecular orbital. The richness of the excited-state absorption spectra and strong mixing of the doubly excited determinants into lower- nAg states, reported previously at the complete active space self-consistent field level of theory, were found to be an artifact of the smaller active space, limited to π orbitals. When dynamic σ-π correlation is taken into account, single- and double-excited states become relatively well separated at least at the equilibrium geometry of the ground state. This electronic structure is closely reproduced within time-dependent density-functional theory (TD DFT), where double excitations appear in a second-order coupled electronic oscillator formalism and do not mix with the single excitations obtained within the linear response. An extension of TD DFT is proposed, where the Tamm-Dancoff approximation (TDA) is invoked after the linear response equations are solved (a posteriori TDA). The numerical performance of this extension is validated against multideterminant-wave-function and quadratic-response TD DFT results. It is recommended for use with a sum-over-states approach to predict the nonlinear optical properties of conjugated molecules.

  18. Transition Planning

    ERIC Educational Resources Information Center

    Statfeld, Jenna L.

    2011-01-01

    Post-school transition is the movement of a child with disabilities from school to activities that occur after the completion of school. This paper provides information about: (1) post-school transition; (2) transition plan; (3) transition services; (4) transition planning; (5) vocational rehabilitation services; (6) services that are available…

  19. Water's second glass transition.

    PubMed

    Amann-Winkel, Katrin; Gainaru, Catalin; Handle, Philip H; Seidl, Markus; Nelson, Helge; Böhmer, Roland; Loerting, Thomas

    2013-10-29

    The glassy states of water are of common interest as the majority of H2O in space is in the glassy state and especially because a proper description of this phenomenon is considered to be the key to our understanding why liquid water shows exceptional properties, different from all other liquids. The occurrence of water's calorimetric glass transition of low-density amorphous ice at 136 K has been discussed controversially for many years because its calorimetric signature is very feeble. Here, we report that high-density amorphous ice at ambient pressure shows a distinct calorimetric glass transitions at 116 K and present evidence that this second glass transition involves liquid-like translational mobility of water molecules. This "double Tg scenario" is related to the coexistence of two liquid phases. The calorimetric signature of the second glass transition is much less feeble, with a heat capacity increase at Tg,2 about five times as large as at Tg,1. By using broadband-dielectric spectroscopy we resolve loss peaks yielding relaxation times near 100 s at 126 K for low-density amorphous ice and at 110 K for high-density amorphous ice as signatures of these two distinct glass transitions. Temperature-dependent dielectric data and heating-rate-dependent calorimetric data allow us to construct the relaxation map for the two distinct phases of water and to extract fragility indices m = 14 for the low-density and m = 20-25 for the high-density liquid. Thus, low-density liquid is classified as the strongest of all liquids known ("superstrong"), and also high-density liquid is classified as a strong liquid. PMID:24101518

  20. Uniaxial Fermi-surface nesting and spin-density-wave transition in the heavy-fermion compound Ce(Ru{sub 0.85}Rh{sub 0.15}){sub 2}Si{sub 2}

    SciTech Connect

    Murayama, S.; Sekine, C.; Yokoyanagi, A.; Hoshi, K.; Onuki, Y.

    1997-11-01

    Resistivity parallel and perpendicular to the tetragonal c axis of the antiferromagnetic heavy-fermion compound Ce(Ru{sub 1{minus}x}Rh{sub x}){sub 2}Si{sub 2} for x=0.15 has been measured in various fields along the c axis of the single crystal. A sharp upturn is observed just below the N{acute e}el temperature T{sub N} only in the parallel direction. This is interpreted in terms of partial gapping of the Fermi surface along the uniaxial c direction. The specific heat and susceptibility below T{sub N} are, respectively, analyzed into two independent contributions in the low-temperature limit: one is an exponential contribution of the gapped part of the Fermi surface with the energy gap about 10 K, and the other is a residual heavy-fermion contribution due to the remaining ungapped part of about 65{percent}. These facts suggest an itinerant spin-density-wave transition based on Fermi-surface nesting in a heavy-electron band. {copyright} {ital 1997} {ital The American Physical Society}

  1. Empirical application of Dyson's equation to the L2,3 soft-x-ray-emission transition densities of states of c-Si and a-Si:H

    NASA Astrophysics Data System (ADS)

    Bruhwiler, P. A.; Schnatterly, S. E.

    1989-06-01

    We have measured the soft-x-ray-emission L2,3 spectra of c-Si and a-Si:H and removed the shakeup and bremsstrahlung contributions using the method of Livins and Schnatterly [Phys. Rev. B 37, 6731 (1988); 37, 6742 (1988)]. We have obtained an estimate of the real part of the self-energy describing the effect of the random potential which characterizes a-Si:H on the c-Si transition density of states (TDOS), using an approach based on Dyson's equation. This approach also yields the TDOS of c-Si and a-Si:H outright. In addition, we resolve the spectra into L2 and L3 components using an iterative procedure and remove an estimate of the intrinsic broadening effects, and thereby obtain a second determination of the TDOS. These results and those obtained through the procedure based on Dyson's equation agree. The TDOS obtained for c-Si compares well with calculations.

  2. Scalar relativistic calculations of hyperfine coupling constants using ab initio density matrix renormalization group method in combination with third-order Douglas-Kroll-Hess transformation: case studies on 4d transition metals.

    PubMed

    Nguyen Lan, Tran; Kurashige, Yuki; Yanai, Takeshi

    2015-01-13

    We have developed a new computational scheme for high-accuracy prediction of the isotropic hyperfine coupling constant (HFCC) of heavy molecules, accounting for the high-level electron correlation effects, as well as the scalar-relativistic effects. For electron correlation, we employed the ab initio density matrix renormalization group (DMRG) method in conjunction with a complete active space model. The orbital-optimization procedure was employed to obtain the optimized orbitals required for accurately determining the isotropic HFCC. For the scalar-relativistic effects, we initially derived and implemented the Douglas-Kroll-Hess (DKH) hyperfine coupling operators up to the third order (DKH3) by using the direct transformation scheme. A set of 4d transition-metal radicals consisting of Ag atom, PdH, and RhH2 were chosen as test cases. Good agreement between the isotropic HFCC values obtained from DMRG/DKH3 and experiment was archived. Because there are no available gas-phase values for PdH and RhH2 radicals in the literature, the results from the present high-level theory may serve as benchmark data.

  3. Transiting Exoplanets

    NASA Astrophysics Data System (ADS)

    Haswell, Carole A.

    2010-07-01

    1. Our solar system from afar; 2. Exoplanet discoveries by the transit method; 3. What the transit lightcurve tells us; 4. The transiting exoplanet population; 5. Transmission spectroscopy and Rossiter-McLaughlin effect; 6. Secondary eclipses and phase variations; 7. Transit timing variations and orbital dynamics; 8. Brave new worlds: the future; Index.

  4. Density Visualization

    ERIC Educational Resources Information Center

    Keiter, Richard L.; Puzey, Whitney L.; Blitz, Erin A.

    2006-01-01

    Metal rods of high purity for many elements are now commercially available and may be used to construct a display of relative densities. We have constructed a display with nine metal rods (Mg, Al, Ti, V, Fe, Cu, Ag, Pb, and W) of equal mass whose densities vary from 1.74 to 19.3 g cm[superscript -3]. The relative densities of the metals may be…

  5. Low Bone Density

    MedlinePlus

    ... Density Exam/Testing › Low Bone Density Low Bone Density Low bone density is when your bone density ... people with normal bone density. Detecting Low Bone Density A bone density test will determine whether you ...

  6. Space and time resolved spectroscopy of laser-produced plasmas: A study of density-sensitive x-ray transitions in helium-like and neon-like ions

    SciTech Connect

    Young, Bruce Kai Fong

    1988-09-01

    The determination of level populations and detailed population mechanisms in dense plasmas has become an increasingly important problem in atomic physics. In this work, the density variation of line intensities and level populations in aluminum K-shell and molybdenum and silver L-shell emission spectra have been measured from high-powered, laser-produced plasmas. For each case, the density dependence of the observed line emission is due to the effect of high frequency electron-ion collisions on metastable levels. The density dependent line intensities vary greatly in laser-produced plasmas and can be used to extract detailed information concerning the population kinetics and level populations of the ions. The laser-plasmas had to be fully characterized in order to clearly compare the observed density dependence with atomic theory predictions. This has been achieved through the combined use of new diagnostic instruments and microdot targets which provided simultaneously space, time, and spectrally resolved data. The plasma temperatures were determined from the slope of the hydrogen-like recombination continuum. The time resolved electron density profiles were measured using multiple frame holographic interferometry. Thus, the density dependence of K-shell spectral lines could be clearly examined, independent of assumptions concerning the dynamics of the plasma. In aluminum, the electron density dependence of various helium-like line intensity ratios were measured. Standard collisional radiative equilibrium models fail to account for the observed density dependence measured for the ''He/sub ..cap alpha..//IC'' ratio. Instead, a quasi-steady state atomic model based on a purely recombining plasma is shown to accurately predict the measured density dependence. This same recombining plasma calculation successfully models the density dependence of the high-n ''He/sub ..gamma..//He/sub ..beta../'' and ''He/sub delta//He/sub ..beta../'' helium-like resonance line intensity

  7. Transitional Care

    ERIC Educational Resources Information Center

    Naylor, Mary; Keating, Stacen A.

    2008-01-01

    Transitional care encompasses a broad range of services and environments designed to promote the safe and timely passage of patients between levels of health care and across care settings. High-quality transitional care is especially important for older adults with multiple chronic conditions and complex therapeutic regimens, as well as for their…

  8. Newborn transition.

    PubMed

    Graves, Barbara W; Haley, Mary Mumford

    2013-01-01

    The transition from intrauterine to extrauterine life is a complex adaptation. Although, in a sense, the entire time in utero is in preparation for this transition, there are many specific anatomic and physiologic changes that take place in the weeks and days leading up to labor that facilitate a healthy transition. Some, including increasing pulmonary vasculature and blood flow, are part of an ongoing process of maturation. Others, such as a reversal in the lung from secreting fluid to absorbing fluid and the secretion of pulmonary surfactant, are associated with the hormonal milieu that occurs when spontaneous labor is impending. Interventions such as elective cesarean birth or induction of labor may interfere with this preparation for birth. Postnatal interventions such as immediate clamping of the umbilical cord and oropharyngeal suction may also compromise the normal process of newborn transition. This article reviews the physiology of the fetal to newborn transition and explores interventions that may facilitate or hinder the optimal process.

  9. Topics in Microeconometrics: Estimation of a Dynamic Model of Occupational Transitions, Wage and Non-Wage Benefits Cross Validation Bandwidth Selection for Derivatives of Various Dimensional Densities Testing the Additive Separability of the Teacher Value Added Effect Semiparametrically

    ERIC Educational Resources Information Center

    Baird, Matthew David

    2012-01-01

    I study three separate questions in this dissertation. In Chapter 1, I develop and estimate a structural dynamic model of occupation and job choice to test hypotheses of the importance of wages and non-wages and learning in occupational transitions, and find that wages are approximately 3 times as important as non-wage benefits in decisions and…

  10. Density limits investigation and high density operation in EAST tokamak

    NASA Astrophysics Data System (ADS)

    Zheng, Xingwei; Li, Jiangang; Hu, Jiansheng; Liu, Haiqing; Jie, Yinxian; Wang, Shouxin; Li, Jiahong; Duan, Yanming; Li, Miaohui; Li, Yongchun; Zhang, Ling; Ye, Yang; Yang, Qingquan; Zhang, Tao; Cheng, Yingjie; Xu, Jichan; Wang, Liang; Xu, Liqing; Zhao, Hailin; Wang, Fudi; Lin, Shiyao; Wu, Bin; Lyu, Bo; Xu, Guosheng; Gao, Xiang; Shi, Tonghui; He, Kaiyang; Lan, Heng; Chu, Nan; Cao, Bin; Sun, Zhen; Zuo, Guizhong; Ren, Jun; Zhuang, Huidong; Li, Changzheng; Yuan, Xiaolin; Yu, Yaowei; Wang, Houyin; Chen, Yue; Wu, Jinhua; EAST Team

    2016-05-01

    Increasing the density in a tokamak is limited by the so-called density limit, which is generally performed as an appearance of disruption causing loss of plasma confinement, or a degradation of high confinement mode which could further lead to a H  →  L transition. The L-mode and H-mode density limit has been investigated in EAST tokamak. Experimental results suggest that density limits could be triggered by either edge cooling or excessive central radiation. The L-mode density limit disruption is generally triggered by edge cooling, which leads to the current profile shrinkage and then destabilizes a 2/1 tearing mode, ultimately resulting in a disruption. The L-mode density limit scaling agrees well with the Greenwald limit in EAST. The observed H-mode density limit in EAST is an operational-space limit with a value of 0.8∼ 0.9{{n}\\text{GW}} . High density H-mode heated by neutral beam injection (NBI) and lower hybrid current drive (LHCD) are analyzed, respectively. The constancy of the edge density gradients in H-mode indicates a critical limit caused perhaps by e.g. ballooning induced transport. The maximum density is accessed at the H  →  L transition which is generally caused by the excessive core radiation due to high Z impurities (Fe, Cu). Operating at a high density (>2.8× {{10}19} {{\\text{m}}-3} ) is favorable for suppressing the beam shine through NBI. High density H-mode up to 5.3× {{10}19}{{\\text{m}}-3}~≤ft(∼ 0.8{{n}\\text{GW}}\\right) could be sustained by 2 MW 4.6 GHz LHCD alone, and its current drive efficiency is studied. Statistics show that good control of impurities and recycling facilitate high density operation. With careful control of these factors, high density up to 0.93{{n}\\text{GW}} stable H-mode operation was carried out heated by 1.7 MW LHCD and 1.9 MW ion cyclotron resonance heating with supersonic molecular beam injection fueling.

  11. Jamming transition in hierarchical networks

    NASA Astrophysics Data System (ADS)

    Cheng, Xiang; Boettcher, Stefan

    2014-03-01

    Jamming transitions arise in disordered granular materials where the systems fall out of equilibrium due to an increase in the packing density. A kinetically constrained lattice gas model due to Biroli and Mezard (BM) has connected the jamming transition to an equilibrium phase transition. In this description, before this equilibrium transition can be reached, any experiment or simulation would fall out of equilibrium at a Kauzmann transition. However, this analysis is based on a mean-field calculation which, for disordered systems, may have limited relevance in finite dimensions. We study the BM-model on a lattice-like network, which mixes geometric and mean-field features, to reproduce such a phase transition. Computationally, we use the Wang-Landau algorithm which should be less affected by the jamming near the phase transition. The algorithm produces the density of states and, hence, the entropy directly, in addition to many critical properties, such as packing fraction, compressibility, etc. Also, lattice-like hierarchical networks conveniently allow exact or approximate renormalization group treatments, extending analytical results to the thermodynamic limit. Supported through NSF grant DMR-1207431.

  12. Phase transitions in nuclear matter

    SciTech Connect

    Glendenning, N.K.

    1984-11-01

    The rather general circumstances under which a phase transition in hadronic matter at finite temperature to an abnormal phase in which baryon effective masses become small and in which copious baryon-antibaryon pairs appear is emphasized. A preview is also given of a soliton model of dense matter, in which at a density of about seven times nuclear density, matter ceases to be a color insulator and becomes increasingly color conducting. 22 references.

  13. Metric transition

    NASA Technical Reports Server (NTRS)

    1992-01-01

    This report describes NASA's metric transition in terms of seven major program elements. Six are technical areas involving research, technology development, and operations; they are managed by specific Program Offices at NASA Headquarters. The final program element, Institutional Management, covers both NASA-wide functional management under control of NASA Headquarters and metric capability development at the individual NASA Field Installations. This area addresses issues common to all NASA program elements, including: Federal, state, and local coordination; standards; private industry initiatives; public-awareness initiatives; and employee training. The concluding section identifies current barriers and impediments to metric transition; NASA has no specific recommendations for consideration by the Congress.

  14. [Humanitarian transition].

    PubMed

    Mattei, Jean-François; Troit, Virginie

    2016-02-01

    In two centuries, modern humanitarian action has experienced several fractures often linked to crises. Although its professionalism and intervention force remain indisputable, it faces, since the 2000s, a new context that limits its ability to act and confronts it with new dilemmas, even though it must deal with needs for aid of unprecedented scale. These difficulties reveal a humanitarian transition period that was not anticipated. This transition period reflects the change from a dominant paradigm of North-South solidarity of Western origin to a much more complex model. This article provides a summary of the current mutations that are dominated by the States' assertion of sovereignty. Among the possible solutions, it argues for an ethical approach and a better integration of the research carried out in the Global South, prerequisites for building a true partnership and placing the victims at the heart of the operations which involve them. PMID:26936180

  15. Eliminating Transitions

    ERIC Educational Resources Information Center

    Gallick, Barb; Lee, Lisa

    2010-01-01

    Adults often find themselves transitioning from one activity to another in a short time span. Most of the time, they do not feel they have a lot of control over their schedules, but wish that they could carve out extended time to relax and focus on one project. Picture a group of children in the block area who have spent 15 or 20 minutes building…

  16. Analysis of Nuclear Quantum Phase Transitions

    SciTech Connect

    Li, Z. P.; Meng, J.; Niksic, T.; Vretenar, D.; Lalazissis, G. A.; Ring, P.

    2009-08-26

    A microscopic analysis, based on nuclear energy density functionals, is presented for shape phase transitions in Nd isotopes. Low-lying excitation spectra and transition probabilities are calculated starting from a five-dimensional Hamiltonian, with parameters determined by constrained relativistic mean-field calculations for triaxial shapes. The results reproduce available data, and show that there is an abrupt change of structure at N = 90, that corresponds to a first-order quantum phase transition between spherical and axially deformed shapes.

  17. Densities of Galcatic Center Clouds

    NASA Astrophysics Data System (ADS)

    Barnes, Jonathan; Mills, Elisabeth A. C.; Morris, Mark

    2015-01-01

    The central 300 parsecs of the Galaxy is full of giant molecular clouds containing 107 solar masses worth of gas. However, our Galactic center is not forming as many stars as we think it can, based on the amount of molecular gas in this region. By studying the densities of the Galactic center clouds we hope to better understand why there is not much star formation occurring. Using data from the Green Bank and MOPRA telescopes we have observed multiple rotation transitions of HC3N and its 13C isotopologues. By measuring the integrated intensity of the HC3N we are able to calculate the densities of these giant molecular clouds. The measured intensities are used with a radiative transfer code called RADEX, to determine volume densities. Our initial results suggest that there may be either less dense or cooler gas in these clouds that previously thought. If there is a significant quantity of gas less dense than 104 molecules/cm3, this could explain the lack of ongoing star formation in these clouds, and might also suggest a shorter timescale for dynamical disruption of theses clouds. In the future, we plan to improve these results by observing additional HC3N transitions, allowing us better to constrain the relative contributions of multiple temperature and density components in Galactic center clouds.

  18. Densities of Galactic Center Clouds

    NASA Astrophysics Data System (ADS)

    Barnes, Jonathan; Mills, Elisabeth A. C.; Morris, Mark R.

    2015-04-01

    The central 300 parsecs of the Galaxy is full of giant molecular clouds containing 107 solar masses worth of gas. However, our Galactic center is not forming as many stars as we think it can, based on the amount of molecular gas in this region. By studying the densities of the Galactic center clouds we hope to better understand why there is not much star formation occurring. Using data from the Green Bank and MOPRA telescopes we have observed multiple rotation transitions of HC3N and its 13C isotopologues. By measuring the integrated intensity of the HC3 N we are able to calculate the densities of these giant molecular clouds. The measured intensities are used with a radiative transfer code called RADEX, to determine volume densities. Our initial results suggest that there may be either less dense or cooler gas in these clouds that previously thought. If there is a significant quantity of gas less dense than 104 molecules/cm3 , this could explain the lack of ongoing star formation in these clouds, and might also suggest a shorter timescale for dynamical disruption of theses clouds. In the future, we plan to improve these results by observing additional HC3N transitions, allowing us better to constrain the relative contributions of multiple temperature and density components in Galactic center clouds.

  19. The role of a-axis grains in the transition to the normal state of YBa{sub 2}Cu{sub 3}O{sub 7−δ} films and of 2G-coated conductors when induced by high electrical current densities

    SciTech Connect

    Bernstein, P. Harnois, C.; Mc Loughlin, C.; Noudem, J.; Thimont, Y.; Ferro, G.; Osorio, M. R.; Veira, J. A.; Vidal, D.; Vidal, F.

    2014-02-07

    The influence of surface defects, in particular of a-axis grains, on the transition to the normal state induced by high current densities in YBa{sub 2}Cu{sub 3}O{sub 7−δ} (YBCO) thin films and in a commercial 2G-coated conductor is investigated. For that purpose, the surface of the samples is observed by scanning electron microscopy and isothermal current-voltage curves are measured at different temperatures with pulsed currents up to the quenching value I*. The results show that the ratio of I* to the critical current is large if a-axis grains are not visible at the surface of the YBCO films, while it is much lower if the surface includes a-axis grains as this is the case for the coated conductor. The connection between the transition onset and the vortex dynamics, as well as the role of the a-axis grains in this process are discussed. The relation between the I* values obtained from thermal calculations and those resulting from vortex dynamics considerations is also discussed, as well as the possible consequences suggested by this work for the different applications of the coated conductors.

  20. A time-dependent density functional theory investigation on the nature of the electronic transitions involved in the nonlinear optical response of [Ru(CF3CO2)3T] (T = 4'-(C6H4-p-NBu2)-2,2':6',2''-terpyridine).

    PubMed

    De Angelis, Filippo; Fantacci, Simona; Sgamelotti, Antonio; Cariati, Franco; Roberto, Dominique; Tessore, Francesca; Ugo, Renato

    2006-02-14

    We report a theoretical study based on density functional theory (DFT) and time-dependent DFT (TDDFT) calculations on the nature and role of the absorption bands involved in the nonlinear optical response of the complexes [Ru(CF3CO2)3T] (T = T1, T2; T1 = 4'-(C6H4-p-NBu2)-2,2':6',2''-terpyridine, T2 = 4'-(C6H4-p-NMe2)-2,2':6',2''-terpyridine). Geometry optimizations, performed without any symmetry constraints, confirm a twisting of the -C6H4-p-NBu2 moiety with respect to the plane of the chelated terpyridine. Despite this lack of strong pi interaction, TDDFT excited states calculations of the electronic spectrum in solution provide evidence of a relevant role of the NBu2 donor group in the low-energy LMCT band at 911 nm. Calculations also show that the two bands at higher energy (508 and 455 nm) are not attributable only to LMCT and ILCT transitions but to a mixing of ILCT/MLCT and ILCT/pi-pi* transitions, respectively. The 911 nm LMCT band, appearing at lower wavelength of the second harmonic (670 nm) of the EFISH experiment, controls the negative value of the second-order NLO response. This is confirmed by our calculations of the static component beta0(zzz) of the quadratic hyperpolarizability tensor, showing a large positive value. In addition we have found that the increase of the dipole moment upon excitation occurs, in all the characterized transitions, along the dipole moment axis, thus explaining why the EFISH and solvatochromic experimental values of the quadratic hyperpolarizability agree as sign and value. PMID:16437181

  1. Universal transition state scaling relations for (de)hydrogenation over transition metals.

    PubMed

    Wang, S; Petzold, V; Tripkovic, V; Kleis, J; Howalt, J G; Skúlason, E; Fernández, E M; Hvolbæk, B; Jones, G; Toftelund, A; Falsig, H; Björketun, M; Studt, F; Abild-Pedersen, F; Rossmeisl, J; Nørskov, J K; Bligaard, T

    2011-12-14

    We analyse the transition state energies for 249 hydrogenation/dehydrogenation reactions of atoms and simple molecules over close-packed and stepped surfaces and nanoparticles of transition metals using Density Functional Theory. Linear energy scaling relations are observed for the transition state structures leading to transition state scaling relations for all the investigated reactions. With a suitable choice of reference systems the transition state scaling relations form a universality class that can be approximated with one single linear relation describing the entire range of reactions over all types of surfaces and nanoclusters. PMID:21996683

  2. QCD Phase Transition in Dgp Brane Cosmology

    NASA Astrophysics Data System (ADS)

    Atazadeh, K.; Ghezelbash, A. M.; Sepangi, H. R.

    2012-08-01

    In the standard picture of cosmology it is predicted that a phase transition, associated with chiral symmetry breaking after the electroweak transition, has occurred at approximately 10μ seconds after the Big Bang to convert a plasma of free quarks and gluons into hadrons. We consider the quark-hadron phase transition in a Dvali, Gabadadze and Porrati (DGP) brane world scenario within an effective model of QCD. We study the evolution of the physical quantities useful for the study of the early universe, namely, the energy density, temperature and the scale factor before, during and after the phase transition. Also, due to the high energy density in the early universe, we consider the quadratic energy density term that appears in the Friedmann equation. In DGP brane models such a term corresponds to the negative branch (ɛ = -1) of the Friedmann equation when the Hubble radius is much smaller than the crossover length in 4D and 5D regimes. We show that for different values of the cosmological constant on a brane, λ, phase transition occurs and results in decreasing the effective temperature of the quark-gluon plasma and of the hadronic fluid. We then consider the quark-hadron transition in the smooth crossover regime at high and low temperatures and show that such a transition occurs along with decreasing the effective temperature of the quark-gluon plasma during the process of the phase transition.

  3. Negative refraction using Raman transitions and chirality

    SciTech Connect

    Sikes, D. E.; Yavuz, D. D.

    2011-11-15

    We present a scheme that achieves negative refraction with low absorption in far-off resonant atomic systems. The scheme utilizes Raman resonances and does not require the simultaneous presence of an electric-dipole transition and a magnetic-dipole transition near the same wavelength. We show that two interfering Raman tran-sitions coupled to a magnetic-dipole transition can achieve a negative index of refraction with low absorption through magnetoelectric cross-coupling. We confirm the validity of the analytical results with exact numerical simulations of the density matrix. We also discuss possible experimental implementations of the scheme in rare-earth metal atomic systems.

  4. Kinetic density functional theory of freezing.

    PubMed

    Baskaran, Arvind; Baskaran, Aparna; Lowengrub, John

    2014-11-01

    A theory of freezing of a dense hard sphere gas is presented. Starting from a revised Enskog theory, hydrodynamic equations that account for non-local variations in the density but local variations in the flow field are derived using a modified Chapman Enskog procedure. These hydrodynamic equations, which retain structural correlations, are shown to be effectively a time dependent density functional theory. The ability of this theory to capture the solid liquid phase transition is established through analysis and numerical simulations.

  5. Protein dynamical transition at 110 K

    PubMed Central

    Kim, Chae Un; Tate, Mark W.; Gruner, Sol M.

    2011-01-01

    Proteins are known to undergo a dynamical transition at around 200 K but the underlying mechanism, physical origin, and relationship to water are controversial. Here we report an observation of a protein dynamical transition as low as 110 K. This unexpected protein dynamical transition precisely correlated with the cryogenic phase transition of water from a high-density amorphous to a low-density amorphous state. The results suggest that the cryogenic protein dynamical transition might be directly related to the two liquid forms of water proposed at cryogenic temperatures. PMID:22167801

  6. LATTICE QCD AT FINITE DENSITY.

    SciTech Connect

    SCHMIDT, C.

    2006-07-23

    I discuss different approaches to finite density lattice QCD. In particular, I focus on the structure of the phase diagram and discuss attempts to determine the location of the critical end-point. Recent results on the transition line as function of the chemical potential (T{sub c}({mu}{sub q})) are reviewed. Along the transition line, hadronic fluctuations have been calculated; which can be used to characterize properties of the Quark Gluon plasma and eventually can also help to identify the location of the critical end-point in the QCD phase diagram on the lattice and in heavy ion experiments. Furthermore, I comment on the structure of the phase diagram at large {mu}{sub q}.

  7. Interband Transitions

    NASA Astrophysics Data System (ADS)

    Varma, Shikha

    We have studied thin (1-7 monolayer) overlayers of Hg on Ag(100) and Cu(100) using angle-resolved photoemission and low energy electron diffraction. We have investigated the electronic states of well ordered, disordered and the liquid overlayers of mercury. We show that the electronic structure of the well ordered overlayers is very different than that of the disordered and the liquid overlayers. The well ordered overlayers of Hg on Ag(100) exhibit a new electronic state which is absent for the disordered overlayers of mercury as well as for gaseous mercury. We will argue that this new Hg state is a result of the interaction among the Hg-Hg atoms, when adsorbed on Ag(100). The strain among adlayer atoms also plays a crucial role in the development of the new electronic state. We have used the synchrotron radiation to study the partial cross-section and the branching ratio of the 5d electronic state of Hg. We have measured the partial cross-section and branching ratio of the well-ordered, disordered and liquid overlayers of mercury on Ag(100) and Cu(100). We have observed resonances in the photoemission intensities of the mercury 5d orbitals for thin films of mercury for incident photon energies near the 5p _{3/2}, 4f_{7/2 } and 4f_{5/2} thresholds. The results indicate that interband transitions from the 5p and 4f levels to the 5d orbitals can occur for a thin overlayer of mercury, as a result of final state 5f contributions, though such interband transitions are forbidden for the free isolated Hg atom. These resonances are attributed to the formation of a solid state band structure incorporating new itinerant mercury electronic state. These resonances are absent when the mercury film is disordered or melted. We have measured the branching ratio of the 5d orbital for thin mercury overlayers in the photon energy range between 26 to 105 eV. The branching ratios deviate from the nonrelativistic statistical value of 1.5, reaching values of 8.0. These results indicate

  8. A liquid-liquid transition can exist in monatomic transition metals with a positive melting slope

    PubMed Central

    Lee, Byeongchan; Lee, Geun Woo

    2016-01-01

    Liquid-liquid transitions under high pressure are found in many elemental materials, but the transitions are known to be associated with either sp-valent materials or f-valent rare-earth elements, in which the maximum or a negative slope in the melting line is readily suggestive of the transition. Here we find a liquid-liquid transition with a positive melting slope in transition metal Ti from structural, electronic, and thermodynamic studies using ab-initio molecular dynamics calculations, showing diffusion anomaly, but no density anomaly. The origin of the transition in liquid Ti is a pressure-induced increase of local structures containing very short bonds with directionality in electronic configurations. This behavior appears to be characteristic of the early transition metals. In contrast, the late transition metal liquid Ni does not show the L-L transition with pressure. This result suggests that the possibility of the L-L transition decreases from early to late transition metals as electronic structures of late transition metals barely have a Jahn-Teller effect and bond directionality. Our results generalize that a phase transition in disordered materials is found with any valence band regardless of the sign of the melting slope, but related to the symmetry of electronic structures of constituent elements. PMID:27762334

  9. Kepler-79's low density planets

    SciTech Connect

    Jontof-Hutter, Daniel; Lissauer, Jack J.; Rowe, Jason F.; Fabrycky, Daniel C.

    2014-04-10

    Kepler-79 (KOI-152) has four planetary candidates ranging in size from 3.5 to 7 times the size of the Earth, in a compact configuration with orbital periods near a 1:2:4:6 chain of commensurability, from 13.5 to 81.1 days. All four planets exhibit transit timing variations with periods that are consistent with the distance of each planet to resonance with its neighbors. We perform a dynamical analysis of the system based on transit timing measurements over 1282 days of Kepler photometry. Stellar parameters are obtained using a combination of spectral classification and the stellar density constraints provided by light curve analysis and orbital eccentricity solutions from our dynamical study. Our models provide tight bounds on the masses of all four transiting bodies, demonstrating that they are planets and that they orbit the same star. All four of Kepler-79's transiting planets have low densities given their sizes, which is consistent with other studies of compact multiplanet transiting systems. The largest of the four, Kepler-79 d (KOI-152.01), has the lowest bulk density yet determined among sub-Saturn mass planets.

  10. Interplay between micelle formation and waterlike phase transitions

    NASA Astrophysics Data System (ADS)

    Heinzelmann, G.; Figueiredo, W.; Girardi, M.

    2010-02-01

    A lattice model for amphiphilic aggregation in the presence of a structured waterlike solvent is studied through Monte Carlo simulations. We investigate the interplay between the micelle formation and the solvent phase transition in two different regions of temperature-density phase diagram of pure water. A second order phase transition between the gaseous (G) and high density liquid (HDL) phases that occurs at very high temperatures, and a first order phase transition between the low density liquid (LDL) and (HDL) phases that takes place at lower temperatures. In both cases, we find the aggregate size distribution curve and the critical micellar concentration as a function of the solvent density across the transitions. We show that micelle formation drives the LDL-HDL first order phase transition to lower solvent densities, while the transition G-HDL is driven to higher densities, which can be explained by the markedly different degrees of micellization in both cases. The diffusion coefficient of surfactants was also calculated in the LDL and HDL phases, changing abruptly its behavior due to the restructuring of waterlike solvent when we cross the first order LDL-HDL phase transition. To understand such behavior, we calculate the solvent density and the number of hydrogen bonds per water molecule close to micelles. The curves of the interfacial solvent density and the number of hydrogen bonds per water molecule in the first hydration signal a local phase change of the interfacial water, clarifying the diffusion mechanism of free surfactants in the solvent.

  11. Quarkonium at nonzero isospin density

    SciTech Connect

    Detmold, William; Meinel, Stefan; Shi, Zhifeng

    2013-05-01

    We calculate the energies of quarkonium bound states in the presence of a medium of nonzero isospin density using lattice QCD. The medium, created using a canonical (fixed isospin charge) approach, induces a reduction of the quarkonium energies. As the isospin density increases, the energy shifts first increase and then saturate. The saturation occurs at an isospin density close to that where previously a qualitative change in the behavior of the energy density of the medium has been observed, which was conjectured to correspond to a transition from a pion gas to a Bose-Einstein condensed phase. The reduction of the quarkonium energies becomes more pronounced as the heavy-quark mass is decreased, similar to the behavior seen in two-color QCD at nonzero quark chemical potential. In the process of our analysis, the η{sub b-π} and Υ-π scattering phase shifts are determined at low momentum. An interpolation of the scattering lengths to the physical pion mass gives a{sub η{sub b},π}=0.0025(8)(6)fm and a{sub Υ,π}=0.0030(9)(7)fm.

  12. Deflagration-to-detonation transition in PETN and HMX

    SciTech Connect

    Dinegar, R.H.

    1983-02-01

    The deflagration-to-detonation transition (DDT) can be made to occur in both PETN and HMX. The reaction is sensitive to the degree of subdivision and the compactness of the explosive in which the transition takes place. It apparently happens better with explosives of small specific surface loaded at low density. Experiments using thin metal shims between the donor and transition-explosive charges suggest that transition-explosive compression makes an important contribution to the DDT process.

  13. Water’s second glass transition

    PubMed Central

    Amann-Winkel, Katrin; Gainaru, Catalin; Handle, Philip H.; Seidl, Markus; Nelson, Helge; Böhmer, Roland

    2013-01-01

    The glassy states of water are of common interest as the majority of H2O in space is in the glassy state and especially because a proper description of this phenomenon is considered to be the key to our understanding why liquid water shows exceptional properties, different from all other liquids. The occurrence of water’s calorimetric glass transition of low-density amorphous ice at 136 K has been discussed controversially for many years because its calorimetric signature is very feeble. Here, we report that high-density amorphous ice at ambient pressure shows a distinct calorimetric glass transitions at 116 K and present evidence that this second glass transition involves liquid-like translational mobility of water molecules. This “double Tg scenario” is related to the coexistence of two liquid phases. The calorimetric signature of the second glass transition is much less feeble, with a heat capacity increase at Tg,2 about five times as large as at Tg,1. By using broadband-dielectric spectroscopy we resolve loss peaks yielding relaxation times near 100 s at 126 K for low-density amorphous ice and at 110 K for high-density amorphous ice as signatures of these two distinct glass transitions. Temperature-dependent dielectric data and heating-rate–dependent calorimetric data allow us to construct the relaxation map for the two distinct phases of water and to extract fragility indices m = 14 for the low-density and m = 20–25 for the high-density liquid. Thus, low-density liquid is classified as the strongest of all liquids known (“superstrong”), and also high-density liquid is classified as a strong liquid. PMID:24101518

  14. Transitions: A Personal Perspective.

    ERIC Educational Resources Information Center

    Wood, Ann Stace

    1995-01-01

    Distinguishes between unchosen transitions (children maturing and leaving, parents aging, companies downsizing) and chosen ones (moving, divorce, marriage, career changes). Describes the steps one goes through: uneasiness, renewed energy, complaining, exploration, partial transition, and the completed transition. (JOW)

  15. Density functional theory for carbon dioxide crystal

    SciTech Connect

    Chang, Yiwen; Mi, Jianguo Zhong, Chongli

    2014-05-28

    We present a density functional approach to describe the solid−liquid phase transition, interfacial and crystal structure, and properties of polyatomic CO{sub 2}. Unlike previous phase field crystal model or density functional theory, which are derived from the second order direct correlation function, the present density functional approach is based on the fundamental measure theory for hard-sphere repulsion in solid. More importantly, the contributions of enthalpic interactions due to the dispersive attractions and of entropic interactions arising from the molecular architecture are integrated in the density functional model. Using the theoretical model, the predicted liquid and solid densities of CO{sub 2} at equilibrium triple point are in good agreement with the experimental values. Based on the structure of crystal-liquid interfaces in different planes, the corresponding interfacial tensions are predicted. Their respective accuracies need to be tested.

  16. Density induced transition in a school of fish

    NASA Astrophysics Data System (ADS)

    Cambuí, Dorílson Silva; Rosas, Alexandre

    2012-08-01

    Collective behaviour has been studied in various fields of science. As an example, we may consider the patterns observed in living systems, whose aggregates form organized groups such as flocks of birds, herds of mammals and schools of fish. These aggregates may be formed as a consequence of an external stimulus or due to the local interaction among nearby specimens. As an example of the latter case one may think about a school of fish, where each individual bases its behaviour on its perception of the position and velocity of its nearest neighbours. As a result of these interactions, global collective behaviour may emerge, originating and maintaining the cohesion of the aggregate. In this work, we model the collective movement of a school of fish using an agent-based model which follows biologically motivated behavioural rules previously proposed. The distributions of nearest neighbour distance and relative orientations between neighbouring fishes are measured and the results are found to be in good agreement with previous experimental measurements.

  17. Smearing of the Lifshitz transition by superconductivity

    NASA Astrophysics Data System (ADS)

    Koshelev, Alexei; Matveev, Konstantin

    We consider a multiband metal with deep primary bands and a shallow secondary one. In the normal state the system undergoes Lifshitz transition when the bottom of the shallow band crosses the Fermi level. In the superconducting state Cooper pairing in the shallow band is induced by the deep ones. As a result, the density of electrons in the shallow band remains finite even when the bottom of the band is above the Fermi level. We study the density of states in the system and find qualitatively different behaviors on the two sides of the Lifshitz transition. On one side of the transition the density of states diverges at the energy equal to the induced gap, whereas on the other side it vanishes. We argue that this physical picture describes the recently measured gap structure in shallow bands of iron pnictides and selenides. This work was supported by the U.S. Department of Energy, Office of Science, Materials Sciences and Engineering Division.

  18. Thermomechanical properties of 3d transition metals

    SciTech Connect

    Karaoglu, B.; Rahman, S.M.M. . Dept. of Physics)

    1994-05-15

    The authors have investigated the density variation of the Einstein temperatures and elastic constants of the 3d transition metals. In this respect they have employed the transition metal (TM) pair potentials involving the sp contribution with an appropriate exchange and correlation function, the d-band broadening contribution and the d-band hybridization term. These calculations are aimed at testing the TM pair potentials in generating the quasilocal and local thermomechanical properties.

  19. Mechanical heating in the transition region

    NASA Technical Reports Server (NTRS)

    Withbroe, G.

    1981-01-01

    Attention is focused on the energy balance in the transition region and the role that mechanical heating plays in determining the temperature density structure of this region in a stellar atmosphere. Because of its role as the interface layer through which mass and energy flow between the chromospheres and corona, direct deposition of mechanical energy is a relatively unimportant factor in the overall energy balance in the transition region, except in the uppermost layers where the temperature approaches coronal values.

  20. Density perturbation theory

    SciTech Connect

    Palenik, Mark C.; Dunlap, Brett I.

    2015-07-28

    Despite the fundamental importance of electron density in density functional theory, perturbations are still usually dealt with using Hartree-Fock-like orbital equations known as coupled-perturbed Kohn-Sham (CPKS). As an alternative, we develop a perturbation theory that solves for the perturbed density directly, removing the need for CPKS. This replaces CPKS with a true Hohenberg-Kohn density perturbation theory. In CPKS, the perturbed density is found in the basis of products of occupied and virtual orbitals, which becomes ever more over-complete as the size of the orbital basis set increases. In our method, the perturbation to the density is expanded in terms of a series of density basis functions and found directly. It is possible to solve for the density in such a way that it makes the total energy stationary even if the density basis is incomplete.

  1. Phase Transitions and Gravitational Collapse

    NASA Astrophysics Data System (ADS)

    Gentile, Nicholas A.

    1994-01-01

    Results are presented for numerical calculations of gravitational collapses and explosions. Two effects are studied. The first involves aspects of the numerical models used in almost all current gravitational collapse calculations. The second involves phase transitions in the equation of state of dense matter. A (1+1) dimensional general relativistic hydrodynamics code was constructed to investigate both effects. A modification of standard artificial viscosity methods was developed. This extended both the tensor artificial viscosity formulation and the artificial heat conduction formulation to the general relativistic regime. This method shows better results for collapse calculations than the standard scalar artificial viscosity. Numerical collapse calculations were also examined with respect to the number of zones used in the model. These calculations suggest that the number of zones used in current supernova calculations may be insufficient, and that the more sophisticated artificial viscosity methods used may be useful in future core collapse investigations. The second effect studied by this thesis is the impact of phase transitions in dense matter on the results of core collapse in Type 2 supernovae. Two different phase transitions were investigated. The QCD phase transition embodies the prediction of quantum chromodynamics that at high density the constituents of baryonic matter will be free quarks and gluons. The effects on the shock wave formed by core collapse and bounce is studied for various phase transitions. We find that some of the phase transitions modeled significantly increase the shock strength. The second phase transition we study is one from a normal hadronic gas to Q matter. Q matter is a phase of dense baryonic matter that is motivated by soliton models for the nucleus. It has been used to model zero temperature dense matter in static stellar objects, here we extend it to finite temperature, determine the phase transitions with hadronic matter

  2. Dynamics of stimulated L → H transitions

    SciTech Connect

    Miki, K.; Diamond, P. H.; Xiao, W. W.; Hahn, S.-H.; Gürcan, Ö. D.; Tynan, G. R.

    2013-08-15

    We report on model studies of stimulated L → H transitions [K. Miki et al., Phys. Rev. Lett. 110, 195002 (2013)]. These studies use a reduced mesoscale model. Model studies reveal that L → H transition can be triggered by particle injection into a subcritical state (i.e., Pdensity and temperature gradients. The change of edge mean flow shear is critical to turbulence collapse and the subsequent stimulated transition. For low ambient heating, strong injection is predicted to trigger a transient turbulence collapse. Repetitive injection at a period less than the lifetime of the collapsed state can thus maintain the turbulence collapse and so sustain a driven H-mode-like state. The total number of particles required to induce a transition by either injection or gas puffing is estimated. Results indicate that the total number of injected particles required is much smaller than that required for a transition by gas puffing. We thus show that internal injection is more efficient than gas puffing of comparable strength. We also observe that zonal flows do not play a critical role in stimulated transitions. For spontaneous transitions, the spike of the Reynolds work of turbulence on the zonal flow precedes the spike in the mean electric field shear. In contrast, we show that the two are coincident for stimulated transitions, suggesting that there is no causal link between zonal and mean flows for stimulated transitions.

  3. A Dastardly Density Deed.

    ERIC Educational Resources Information Center

    Shaw, Mike

    2003-01-01

    Integrates story telling into a science activity on the density of liquids in order to increase student interest. Shows the relationship between mass and volume ratio and how they determine density. Includes teacher notes. (YDS)

  4. Direct Density Derivative Estimation.

    PubMed

    Sasaki, Hiroaki; Noh, Yung-Kyun; Niu, Gang; Sugiyama, Masashi

    2016-06-01

    Estimating the derivatives of probability density functions is an essential step in statistical data analysis. A naive approach to estimate the derivatives is to first perform density estimation and then compute its derivatives. However, this approach can be unreliable because a good density estimator does not necessarily mean a good density derivative estimator. To cope with this problem, in this letter, we propose a novel method that directly estimates density derivatives without going through density estimation. The proposed method provides computationally efficient estimation for the derivatives of any order on multidimensional data with a hyperparameter tuning method and achieves the optimal parametric convergence rate. We further discuss an extension of the proposed method by applying regularized multitask learning and a general framework for density derivative estimation based on Bregman divergences. Applications of the proposed method to nonparametric Kullback-Leibler divergence approximation and bandwidth matrix selection in kernel density estimation are also explored. PMID:27140943

  5. Transition physics and scaling overview

    SciTech Connect

    Carlstrom, T.N.

    1995-12-01

    This paper presents an overview of recent experimental progress towards understanding H-mode transition physics and scaling. Terminology and techniques for studying H-mode are reviewed and discussed. The model of shear E x B flow stabilization of edge fluctuations at the L-H transition is gaining wide acceptance and is further supported by observations of edge rotation on a number of new devices. Observations of poloidal asymmetries of edge fluctuations and dephasing of density and potential fluctuations after the transition pose interesting challenges for understanding H-mode physics. Dedicated scans to determine the scaling of the power threshold have now been performed on many machines. A dear B{sub t} dependence is universally observed but dependence on the line averaged density is complicated. Other dependencies are also reported. Studies of the effect of neutrals and error fields on the power threshold are under investigation. The ITER threshold database has matured and offers guidance to the power threshold scaling issues relevant to next-step devices.

  6. Density distributions in nuclei

    NASA Astrophysics Data System (ADS)

    Strutinsky, V. M.; Magner, A. G.; Denisov, V. Yu.

    1985-03-01

    Density distribution across the nuclear surface is obtained in the approximation of relatively sharp nuclear edge. It is used to determine dynamical parts of the density relevant to density vibration resonances. Results of the simple calculations are in close agreement with detailed microscopic theories.

  7. Crowding and Density

    ERIC Educational Resources Information Center

    Design and Environment, 1972

    1972-01-01

    Three-part report pinpointing problems and uncovering solutions for the dual concepts of density (ratio of people to space) and crowding (psychological response to density). Section one, A Primer on Crowding,'' reviews new psychological and social findings; section two, Density in the Suburbs,'' shows conflict between status quo and increased…

  8. The Concept of Density

    ERIC Educational Resources Information Center

    Hawkes, Stephen J.

    2004-01-01

    Students are aware of the theoretical or abstract concept of density, but fail to understand its practical implication in that the thickness concentrated in a solid object is what constitutes density. A study of the density concept reveals its very practical and qualitative nature, and the students must look beyond theoretical equations to…

  9. The Actinide Transition Revisited by Gutzwiller Approximation

    NASA Astrophysics Data System (ADS)

    Xu, Wenhu; Lanata, Nicola; Yao, Yongxin; Kotliar, Gabriel

    2015-03-01

    We revisit the problem of the actinide transition using the Gutzwiller approximation (GA) in combination with the local density approximation (LDA). In particular, we compute the equilibrium volumes of the actinide series and reproduce the abrupt change of density found experimentally near plutonium as a function of the atomic number. We discuss how this behavior relates with the electron correlations in the 5 f states, the lattice structure, and the spin-orbit interaction. Our results are in good agreement with the experiments.

  10. Transverse charge densities of N* resonances

    SciTech Connect

    Tiator, L.; Vanderhaeghen, M.

    2011-10-24

    The unitary isobar model MAID2007 has been used to analyze the recent data of pion electroproduction. The model contains all four-star resonances in the region below W = 2 GeV. Both single-Q{sup 2} and Q{sup 2} dependent transition form factors could be obtained for the Delta, Roper, D{sub 13}(1520), S{sub 11}(1535), D{sub 15}(1675), and F{sub 15}(1680) nucleon resonances. Furthermore, we show the empirical transverse charge densities for the Roper, the S11 and D13 resonances, which are evaluated from Fourier transforms of the transition form factors.

  11. Transiting Exoplanet Survey Satellite (TESS)

    NASA Technical Reports Server (NTRS)

    Ricker, G. R.; Clampin, M.; Latham, D. W.; Seager, S.; Vanderspek, R. K.; Villasenor, J. S.; Winn, J. N.

    2012-01-01

    The Transiting Exoplanet Survey Satellite (TESS) will discover thousands of exoplanets in orbit around the brightest stars in the sky. In a two-year survey, TESS will monitor more than 500,000 stars for temporary drops in brightness caused by planetary transits. This first-ever spaceborne all-sky transit survey will identify planets ranging from Earth-sized to gas giants, around a wide range of stellar types and orbital distances. No ground-based survey can achieve this feat. A large fraction of TESS target stars will be 30-100 times brighter than those observed by Kepler satellite, and therefore TESS . planets will be far easier to characterize with follow-up observations. TESS will make it possible to study the masses, sizes, densities, orbits, and atmospheres of a large cohort of small planets, including a sample of rocky worlds in the habitable zones of their host stars. TESS will provide prime targets for observation with the James Webb Space Telescope (JWST), as well as other large ground-based and space-based telescopes of the future. TESS data will be released with minimal delay (no proprietary period), inviting immediate community-wide efforts to study the new planets. The TESS legacy will be a catalog of the very nearest and brightest main-sequence stars hosting transiting exoplanets, thus providing future observers with the most favorable targets for detailed investigations.

  12. Intramolecular Nuclear Flux Densities

    NASA Astrophysics Data System (ADS)

    Barth, I.; Daniel, C.; Gindensperger, E.; Manz, J.; PéRez-Torres, J. F.; Schild, A.; Stemmle, C.; Sulzer, D.; Yang, Y.

    The topic of this survey article has seen a renaissance during the past couple of years. Here we present and extend the results for various phenomena which we have published from 2012-2014, with gratitude to our coauthors. The new phenomena include (a) the first reduced nuclear flux densities in vibrating diatomic molecules or ions which have been deduced from experimental pump-probe spectra; these "experimental" nuclear flux densities reveal several quantum effects including (b) the "quantum accordion", i.e., during the turn from bond stretch to bond compression, the diatomic system never stands still — instead, various parts of it with different bond lengths flow into opposite directions. (c) Wavepacket interferometry has been extended from nuclear densities to flux densities, again revealing new phenomena: For example, (d) a vibrating nuclear wave function with compact initial shape may split into two partial waves which run into opposite directions, thus causing interfering flux densities. (e) Tunneling in symmetric 1-dimensional double-well systems yields maximum values of the associated nuclear flux density just below the potential barrier; this is in marked contrast with negligible values of the nuclear density just below the barrier. (f) Nuclear flux densities of pseudorotating nuclei may induce huge magnetic fields. A common methodologic theme of all topics is the continuity equation which connects the time derivative of the nuclear density to the divergence of the flux density, subject to the proper boundary conditions. (g) Nearly identical nuclear densities with different boundary conditions may be related to entirely different flux densities, e.g., during tunneling in cyclic versus non-cyclic systems. The original continuity equation, density and flux density of all nuclei, or of all nuclear degrees of freedom, may be reduced to the corresponding quantities for just a single nucleus, or just a single degree of freedom.

  13. Oxides having high energy densities

    DOEpatents

    Ceder, Gerbrand; Kang, Kisuk

    2013-09-10

    Certain disclosed embodiments generally relate to oxide materials having relatively high energy and/or power densities. Various aspects of the embodiments are directed to oxide materials having a structure B.sub.i(M.sub.jY.sub.k)O.sub.2, for example, a structure Li.sub.j(Ni.sub.jY.sub.k)O.sub.2 such as Li(Ni.sub.0.5Mn.sub.0.5)O.sub.2. In this structure, Y represents one or more atoms, each independently selected from the group consisting of alkaline earth metals, transition metals, Group 14 elements, Group 15, or Group 16 elements. In some embodiments, such an oxide material may have an O3 crystal structure, and/or a layered structure such that the oxide comprises a plurality of first, repeating atomic planes comprising Li, and a plurality of second, repeating atomic planes comprising Ni and/or Y.

  14. Density of states in gauge theories.

    PubMed

    Langfeld, Kurt; Lucini, Biagio; Rago, Antonio

    2012-09-14

    The density of states is calculated for the SU(2), SU(3), and a compact U(1) lattice gauge theories using a modified version of the Wang-Landau algorithm. We find that the density of states of the SU(2) gauge theory can be reliably calculated over a range of 120,000 orders of magnitude for lattice sizes as big as 20(4). We demonstrate the potential of the algorithm by reproducing the SU(2) average action, its specific heat, and the critical couplings of the weak first order transition in U(1).

  15. Transition Handbook: Valley Transitional School Program.

    ERIC Educational Resources Information Center

    Virginia State Dept. of Rehabilitation Services, Richmond.

    The handbook was developed by the 3-year Valley Transitional School Project, serving Augusta, Staunton, and Waynesboro schools, all located in Augusta County, Virginia. The purpose of the project was to develop and validate a model which would assist school youth with severe disabilities to make the transition from school to employment, in the…

  16. Gas turbine combustor transition

    DOEpatents

    Coslow, B.J.; Whidden, G.L.

    1999-05-25

    A method is described for converting a steam cooled transition to an air cooled transition in a gas turbine having a compressor in fluid communication with a combustor, a turbine section in fluid communication with the combustor, the transition disposed in a combustor shell and having a cooling circuit connecting a steam outlet and a steam inlet and wherein hot gas flows from the combustor through the transition and to the turbine section, includes forming an air outlet in the transition in fluid communication with the cooling circuit and providing for an air inlet in the transition in fluid communication with the cooling circuit. 7 figs.

  17. Gas turbine combustor transition

    DOEpatents

    Coslow, Billy Joe; Whidden, Graydon Lane

    1999-01-01

    A method of converting a steam cooled transition to an air cooled transition in a gas turbine having a compressor in fluid communication with a combustor, a turbine section in fluid communication with the combustor, the transition disposed in a combustor shell and having a cooling circuit connecting a steam outlet and a steam inlet and wherein hot gas flows from the combustor through the transition and to the turbine section, includes forming an air outlet in the transition in fluid communication with the cooling circuit and providing for an air inlet in the transition in fluid communication with the cooling circuit.

  18. Average density in cosmology

    SciTech Connect

    Bonnor, W.B.

    1987-05-01

    The Einstein-Straus (1945) vacuole is here used to represent a bound cluster of galaxies embedded in a standard pressure-free cosmological model, and the average density of the cluster is compared with the density of the surrounding cosmic fluid. The two are nearly but not quite equal, and the more condensed the cluster, the greater the difference. A theoretical consequence of the discrepancy between the two densities is discussed. 25 references.

  19. Energy density fluctuations in early universe

    SciTech Connect

    Guardo, G. L.; Ruggieri, M.; Greco, V.

    2014-05-09

    The primordial nucleosinthesys of the element can be influenced by the transitions of phase that take place after the Big Bang, such as the QCD transition. In order to study the effect of this phase transition, in this work we compute the time evolution of thermodynamical quantities of the early universe, focusing on temperature and energy density fluctuations, by solving the relevant equations of motion using as input the lattice QCD equation of state to describe the strongly interacting matter in the early universe plasma. We also study the effect of a primordial strong magnetic field by means of a phenomenological equation of state. Our results show that small inhomogeneities of strongly interacting matter in the early Universe are moderately damped during the crossover.

  20. Visualization of electronic density

    DOE PAGES

    Grosso, Bastien; Cooper, Valentino R.; Pine, Polina; Hashibon, Adham; Yaish, Yuval; Adler, Joan

    2015-04-22

    An atom’s volume depends on its electronic density. Although this density can only be evaluated exactly for hydrogen-like atoms, there are many excellent numerical algorithms and packages to calculate it for other materials. 3D visualization of charge density is challenging, especially when several molecular/atomic levels are intertwined in space. We explore several approaches to 3D charge density visualization, including the extension of an anaglyphic stereo visualization application based on the AViz package to larger structures such as nanotubes. We will describe motivations and potential applications of these tools for answering interesting questions about nanotube properties.

  1. Martian drainage densities

    USGS Publications Warehouse

    Carr, M.H.; Chuang, F.C.

    1997-01-01

    Drainage densities on Mars range from zero over large areas of volcanic plains to 0.3-0.5 km-1 locally on some volcanoes. These values refer to geologic units, not to drainage basins, as is normal for terrestrial drainage densities. The highest values are close to the lowest terrestrial values derived by similar techniques. Drainage densities were determined for every geologic unit portrayed on the 1:15,000,000 geologic map of Mars. Except for volcanoes the geologic unit with the highest drainage density is the dissected Noachian plains with a drainage density of 0.0074 km-1. The average drainage density for Noachian units is 0.0032 km-1, for Hesperian units is 0.00047 km-1, and for Amazonian units is 0.00007 km-1, excluding the volcanoes. These values are 2-3 orders of magnitude lower than typical terrestrial densities as determined by similar techniques from Landsat images. The low drainage densities, despite a cumulative record that spans billions of years, indicate that compared with the Earth, the channel-forming processes have been very inefficient or have operated only rarely or that the surface is extremely permeable. The high drainage density on volcanoes is attributed to a local cause, such as hydrothermal activity, rather than to a global cause such as climate change. Copyright. Published in 1997 by the American Geophysical Union.

  2. Probability density function method for variable-density pressure-gradient-driven turbulence and mixing

    SciTech Connect

    Bakosi, Jozsef; Ristorcelli, Raymond J

    2010-01-01

    Probability density function (PDF) methods are extended to variable-density pressure-gradient-driven turbulence. We apply the new method to compute the joint PDF of density and velocity in a non-premixed binary mixture of different-density molecularly mixing fluids under gravity. The full time-evolution of the joint PDF is captured in the highly non-equilibrium flow: starting from a quiescent state, transitioning to fully developed turbulence and finally dissipated by molecular diffusion. High-Atwood-number effects (as distinguished from the Boussinesq case) are accounted for: both hydrodynamic turbulence and material mixing are treated at arbitrary density ratios, with the specific volume, mass flux and all their correlations in closed form. An extension of the generalized Langevin model, originally developed for the Lagrangian fluid particle velocity in constant-density shear-driven turbulence, is constructed for variable-density pressure-gradient-driven flows. The persistent small-scale anisotropy, a fundamentally 'non-Kolmogorovian' feature of flows under external acceleration forces, is captured by a tensorial diffusion term based on the external body force. The material mixing model for the fluid density, an active scalar, is developed based on the beta distribution. The beta-PDF is shown to be capable of capturing the mixing asymmetry and that it can accurately represent the density through transition, in fully developed turbulence and in the decay process. The joint model for hydrodynamics and active material mixing yields a time-accurate evolution of the turbulent kinetic energy and Reynolds stress anisotropy without resorting to gradient diffusion hypotheses, and represents the mixing state by the density PDF itself, eliminating the need for dubious mixing measures. Direct numerical simulations of the homogeneous Rayleigh-Taylor instability are used for model validation.

  3. Density Prediction of Uranium-6 Niobium Ingots

    SciTech Connect

    D.F.Teter; P.K. Tubesing; D.J.Thoma; E.J.Peterson

    2003-04-15

    The densities of uranium-6 niobium (U-Nb) alloys have been compiled from a variety of literature sources such as Y-12 and Rocky Flats datasheets. We also took advantage of the 42 well-pedigreed, homogeneous baseline U-Nb alloys produced under the Enhanced Surveillance Program for density measurements. Even though U-Nb alloys undergo two-phase transitions as the Nb content varies from 0 wt. % to 8 wt %, the theoretical and measured densities vary linearly with Nb content. Therefore, the effect of Nb content on the density was modeled with a linear regression. From this linear regression, a homogeneous ingot of U-6 wt.% Nb would have a density of 17.382 {+-} 0.040 g/cc (95% CI). However, ingots produced at Y-12 are not homogeneous with respect to the Nb content. Therefore, using the 95% confidence intervals, the density of a Y-12 produced ingot would vary from 17.310 {+-} 0.043 g/cc at the center to 17.432 {+-} 0.039 g/cc at the edge. Ingots with larger Nb inhomogeneities will also have larger variances in the density.

  4. Local spin analyses using density functional theory

    NASA Astrophysics Data System (ADS)

    Abate, Bayileyegn; Peralta, Juan

    Local spin analysis is a valuable technique in computational investigations magnetic interactions on mono- and polynuclear transition metal complexes, which play vital roles in catalysis, molecular magnetism, artificial photosynthesis, and several other commercially important materials. The relative size and complex electronic structure of transition metal complexes often prohibits the use of multi-determinant approaches, and hence, practical calculations are often limited to single-determinant methods. Density functional theory (DFT) has become one of the most successful and widely used computational tools for the electronic structure study of complex chemical systems; transition metal complexes in particular. Within the DFT formalism, a more flexible and complete theoretical modeling of transition metal complexes can be achieved by considering noncollinear spins, in which the spin density is 'allowed to' adopt noncollinear structures in stead of being constrained to align parallel/antiparallel to a universal axis of magnetization. In this meeting, I will present local spin analyses results obtained using different DFT functionals. Local projection operators are used to decompose the expectation value of the total spin operator; first introduced by Clark and Davidson.

  5. Conceptualizing Transitions to Adulthood

    ERIC Educational Resources Information Center

    Wyn, Johanna

    2014-01-01

    This chapter provides an overview of theories of the transition to young adulthood. It sets out the argument for conceptual renewal and discusses some implications of new patterns of transition for adult education.

  6. The Managerial Transition.

    ERIC Educational Resources Information Center

    Kneeland, Steven J.

    1980-01-01

    Having identified the problem of managerial transition in a previous article (CE 510 277), the author outlines a strategy for change which includes performance appraisal, definition of the management structure, and counselling for the individual in transition. (SK)

  7. The QCD phase transitions: From mechanism to observables

    SciTech Connect

    Shuryak, E.V.

    1997-09-22

    This paper contains viewgraphs on quantum chromodynamic phase transformations during heavy ion collisions. Some topics briefly described are: finite T transitions of I molecule pairs; finite density transitions of diquarks polymers; and the softtest point of the equation of state as a source of discontinuous behavior as a function of collision energy or centrality.

  8. Density-dependent covariant energy density functionals

    SciTech Connect

    Lalazissis, G. A.

    2012-10-20

    Relativistic nuclear energy density functionals are applied to the description of a variety of nuclear structure phenomena at and away fromstability line. Isoscalar monopole, isovector dipole and isoscalar quadrupole giant resonances are calculated using fully self-consistent relativistic quasiparticle randomphase approximation, based on the relativistic Hartree-Bogoliubovmodel. The impact of pairing correlations on the fission barriers in heavy and superheavy nuclei is examined. The role of pion in constructing desnity functionals is also investigated.

  9. Transition in Turbines

    NASA Technical Reports Server (NTRS)

    1985-01-01

    The concept of a large disturbance bypass mechanism for the initiation of transition is reviewed and studied. This mechanism, or some manifestation thereof, is suspected to be at work in the boundary layers present in a turbine flow passage. Discussion is presented on four relevant subtopics: (1) the effect of upstream disturbances and wakes on transition; (2) transition prediction models, code development, and verification; (3) transition and turbulence measurement techniques; and (4) the hydrodynamic condition of low Reynolds number boundary layers.

  10. Cosmological phase transitions

    SciTech Connect

    Kolb, E.W. |

    1993-10-01

    If modern ideas about the role of spontaneous symmetry breaking in fundamental physics are correct, then the Universe should have undergone a series of phase transitions early in its history. The study of cosmological phase transitions has become an important aspect of early-Universe cosmology. In this lecture I review some very recent work on three aspects of phase transitions: the electroweak transition, texture, and axions.

  11. Origins of evolutionary transitions.

    PubMed

    Clarke, Ellen

    2014-04-01

    An 'evolutionary transition in individuality' or 'major transition' is a transformation in the hierarchical level at which natural selection operates on a population. In this article I give an abstract (i.e. level-neutral and substrate-neutral) articulation of the transition process in order to precisely understand how such processes can happen, especially how they can get started. PMID:24736161

  12. Transitivity of Preferences

    ERIC Educational Resources Information Center

    Regenwetter, Michel; Dana, Jason; Davis-Stober, Clintin P.

    2011-01-01

    Transitivity of preferences is a fundamental principle shared by most major contemporary rational, prescriptive, and descriptive models of decision making. To have transitive preferences, a person, group, or society that prefers choice option "x" to "y" and "y" to "z" must prefer "x" to "z". Any claim of empirical violations of transitivity by…

  13. Density in a Bottle.

    ERIC Educational Resources Information Center

    Roser, Charles E.; McCluskey, Catherine L.

    1998-01-01

    Explains how the Canadian soft drink Orbitz can be used for explorations of density in the classroom. The drink has colored spheres suspended throughout that have a density close to that of the liquid. Presents a hands-on activity that can be easily done in two parts. (DDR)

  14. Variable Density Tunnel

    NASA Technical Reports Server (NTRS)

    1931-01-01

    Variable Density Tunnel in operation. Man at far right is probably Harold J. 'Cannonball' Tuner, longtime safety officer, who started with Curtiss in the teens. This view of the Variable Density Tunnel clearly shows the layout of the Tunnel's surroundings, as well as the plumbing and power needs of the this innovative research tool.

  15. Verwey transition in single magnetite nanoparticles

    NASA Astrophysics Data System (ADS)

    Yu, Q.; Mottaghizadeh, A.; Wang, H.; Ulysse, C.; Zimmers, A.; Rebuttini, V.; Pinna, N.; Aubin, H.

    2014-08-01

    We present a tunnel spectroscopy study of the electronic spectrum of single magnetite Fe3O4 nanoparticles trapped between nanometer-spaced electrodes. The Verwey transition is clearly identified in the current-voltage characteristics where we find that the transition temperature is electric field dependent. The data show the presence of localized states at high energy, ɛ ˜0.6 eV, which can be attributed to polaron states. At low energy, the density of states (DOS) is suppressed at the approach of the Verwey transition. Below the Verwey transition, a gap, Δ ˜300 meV, is observed in the spectrum. In contrast, no gap is observed in the high temperature phase, implying that electronic transport in this phase is possibly due to polaron hopping with activated mobility.

  16. Detection by Transit Photometry

    NASA Technical Reports Server (NTRS)

    Borucki, William J.; Koch, David G.; Jenkins, Jon M.; DeVincenzi, D. (Technical Monitor)

    2002-01-01

    A periodic sequence of planetary transits provides a valid detection of an orbiting planet and provides the relative size of the planet and its orbital period. Ancillary measurements of the stellar spectrum and the variations of the star's radial velocity or position combined with stellar models allow the absolute size of the planet and its mass to be obtained. The results of this approach have already shown that the planet orbiting HD209458 has only 70% of the mass of Jupiter, but is nearly 50% larger in radius. Based on models of planetary structure, these results imply that the planet must have spent most of its lifetime so close to the star that it has not been able to cool and contract as have the giant planets in our Solar System. Thus its density is much less than Jupiter and Saturn and is actually less than that of water; i.e., about 0.4 gr/cu cm. If more sensitive measurements of the light curve of stars with closely orbiting planets can be made that provide the varying amplitude of the light reflected by the planet at various phases in its orbit, then characteristics of the planetary atmosphere can be obtained. Potentially, these data can identify major molecular species present in the atmosphere and tell us if clouds are present and yield the phase function of the aerosols. Although such detail cannot be obtained for Earth-size planets because their signal amplitudes are too small, it is possible to get data critical to the determination of the structure of extrasolar planetary systems. In particular, the size distributions and their orbital distributions can be measured by the transit photometry missions now in development. The COROT mission should be able to find large terrestrial planets in short-period orbits while the more ambitious Kepler and Eddington missions should be able to detect planets even smaller than the Earth and at orbital distances that place them in the habitable zone of their stars.

  17. Modeling the transition region

    NASA Technical Reports Server (NTRS)

    Singer, Bart A.

    1993-01-01

    The current status of transition-region models is reviewed in this report. To understand modeling problems, various flow features that influence the transition process are discussed first. Then an overview of the different approaches to transition-region modeling is given. This is followed by a detailed discussion of turbulence models and the specific modifications that are needed to predict flows undergoing laminar-turbulent transition. Methods for determining the usefulness of the models are presented, and an outlook for the future of transition-region modeling is suggested.

  18. Characteristics of cities with rapid transit

    SciTech Connect

    Siregar, F.M.

    1991-01-01

    This study identifies the characteristics of cities and urban areas associated with rapid transit systems as part of the urban multimodal transportation system. This is addressed by studying the characteristics of global cities that have utilized rapid transit (100 cities in 1986) and a global sample of cities that have not (100 cities). Data are collected on eighteen variables which include population size, growth rate, density of the central city and metropolitan area, automobile registrations per 1,000 population, city bus riderships, existence of a tramway system in the city, number of large banks located in the city, the country's economy, and whether it is a capital city. The research found that two of the most important city characteristics associated with rapid transit utilization are city population size and level of automobile ownership. The larger the population size and the higher the number of automobiles per 1,000 population, the greater the occurrence of rapid-transit systems. Also, rapid transit systems world wide are growing in number, and the largest growth of rapid transit ridership is being generated by rapid transit systems in developing countries.

  19. Strongly Interacting Matter at High Energy Density

    SciTech Connect

    McLerran,L.

    2008-09-07

    This lecture concerns the properties of strongly interacting matter (which is described by Quantum Chromodynamics) at very high energy density. I review the properties of matter at high temperature, discussing the deconfinement phase transition. At high baryon density and low temperature, large N{sub c} arguments are developed which suggest that high baryonic density matter is a third form of matter, Quarkyonic Matter, that is distinct from confined hadronic matter and deconfined matter. I finally discuss the Color Glass Condensate which controls the high energy limit of QCD, and forms the low x part of a hadron wavefunction. The Glasma is introduced as matter formed by the Color Glass Condensate which eventually thermalizes into a Quark Gluon Plasma.

  20. Density Functionals with Broad Applicability in Chemistry

    SciTech Connect

    Zhao, Yan; Truhlar, Donald G.

    2008-02-01

    The research described in this product was performed in part in the Environmental Molecular Sciences Laboratory, a national scientific user facility sponsored by the Department of Energy's Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory. Although density functional theory is widely used in the computational chemistry community, the most popular density functional, B3LYP, has some serious shortcomings: (i) it is better for main-group chemistry than for transition metals; (ii) it systematically underestimates reaction barrier heights; (iii) it is inaccurate for interactions dominated by mediumrange correlation energy, such as van der Waals attraction, aromatic-aromatic stacking, and alkane isomerization energies. We have developed a variety of databases for testing and designing new density functionals. We used these data to design new density functionals, called M06-class (and, earlier, M05-class) functionals, for which we enforced some fundamental exact constraints such as the uniform-electron-gas limit and the absence of self-correlation energy. Our M06-class functionals depend on spin-up and spin-down electron densities (i.e., spin densities), spin density gradients, spin kinetic energy densities, and, for nonlocal (also called hybrid) functionals, Hartree-Fock exchange. We have developed four new functionals that overcome the above-mentioned difficulties: (a) M06, a hybrid meta functional, is a functional with good accuracy “across-theboard” for transition metals, main group thermochemistry, medium-range correlation energy, and barrier heights; (b) M06- 2X, another hybrid meta functional, is not good for transition metals but has excellent performance for main group chemistry, predicts accurate valence and Rydberg electronic excitation energies, and is an excellent functional for aromatic-aromatic stacking interactions; (c) M06-L is not as accurate as M06 for barrier heights but is the most accurate

  1. Unconventional localization transition in high dimensions

    NASA Astrophysics Data System (ADS)

    Syzranov, S. V.; Gurarie, V.; Radzihovsky, L.

    2015-01-01

    We study noninteracting systems with a power-law quasiparticle dispersion ξk∝kα and a random short-range-correlated potential. We show that, unlike the case of lower dimensions, for d >2 α , there exists a critical disorder strength (set by the bandwidth), at which the system exhibits a disorder-driven quantum phase transition at the bottom of the band that lies in a universality class distinct from the Anderson transition. In contrast to the conventional wisdom, it manifests itself in, e.g., the disorder-averaged density of states. For systems in symmetry classes that permit localization, the striking signature of this transition is a nonanalytic behavior of the mobility edge, which is pinned to the bottom of the band for subcritical disorder and grows for disorder exceeding a critical strength. Focusing on the density of states, we calculate the critical behavior (exponents and scaling functions) at this novel transition, using a renormalization group, controlled by an ɛ =d -2 α expansion. We also apply our analysis to Dirac materials, e.g., Weyl semimetals, where this transition takes place in physically interesting three dimensions.

  2. Magnetically modulated critical current densities of Co/Nb hybrid

    PubMed Central

    Li, Zhigang; Wang, Weike; Zhang, Li; Yang, Zhaorong; Tian, Mingliang; Zhang, Yuheng

    2015-01-01

    By tuning morphology and size of magnetic subsystem, ferromagnet-superconductor (F/S) hybrid system provides an effective way to modulate superconductivity due to the interaction between superconducting and magnetic-order parameters at the mesoscopic length scale. In this work, we report on investigations of critical current density in a large-area Co/Nb hybrid via facile colloidal lithography. Here, Co hexagon shell array as a magnetic template build on Nb film to modulate the critical current density. A novel superconducting transition has been observed in I-V curve with two metastable transition states: double-transition and binary-oscillation-transition states. Importantly, such unusual behavior can be adjusted by temperature, magnetic field and contact area of F/S. Such hybrid film has important implications for understanding the role of magnetic subsystem modulating superconductivity, as well as applied to low-energy electronic devices such as superconducting current fault limiters. PMID:26678595

  3. Intermolecular forces and the glass transition.

    PubMed

    Hall, Randall W; Wolynes, Peter G

    2008-01-17

    Random first-order transition theory is used to determine the role of attractive and repulsive interactions in the dynamics of supercooled liquids. Self-consistent phonon theory, an approximate mean field treatment consistent with random first-order transition theory, is used to treat individual glassy configurations, whereas the liquid phase is treated using common liquid-state approximations. Free energies are calculated using liquid-state perturbation theory. The transition temperature, T*A, the temperature where the onset of activated behavior is predicted by mean field theory; the lower crossover temperature, T*C, where barrierless motions actually occur through fractal or stringy motions (corresponding to the phenomenological mode coupling transition temperature); and T*K, the Kauzmann temperature (corresponding to an extrapolated entropy crisis), are calculated in addition to T*g, the glass transition temperature that corresponds to laboratory cooling rates. Relationships between these quantities agree well with existing experimental and simulation data on van der Waals liquids. Both the isobaric and isochoric behavior in the supercooled regime are studied, providing results for DeltaCV and DeltaCp that can be used to calculate the fragility as a function of density and pressure, respectively. The predicted variations in the alpha-relaxation time with temperature and density conform to the empirical density-temperature scaling relations found by Casalini and Roland. We thereby demonstrate the microscopic origin of their observations. Finally, the relationship first suggested by Sastry between the spinodal temperature and the Kauzmann temperatures, as a function of density, is examined. The present microscopic calculations support the existence of an intersection of these two temperatures at sufficiently low temperatures.

  4. Critical Density Interaction Studies

    SciTech Connect

    Young, P; Baldis, H A; Cheung, P; Rozmus, W; Kruer, W; Wilks, S; Crowley, S; Mori, W; Hansen, C

    2001-02-14

    Experiments have been performed to study the propagation of intense laser pulses to high plasma densities. The issue of self-focusing and filamentation of the laser pulse as well as developing predictive capability of absorption processes and x-ray conversion efficiencies is important for numerous programs at the Laboratory, particularly Laser Program (Fast Ignitor and direct-drive ICF) and D&NT (radiography, high energy backlighters and laser cutting). Processes such as resonance absorption, profile modification, linear mode conversion, filamentation and stimulated Brillouin scattering can occur near the critical density and can have important effects on the coupling of laser light to solid targets. A combination of experiments have been used to study the propagation of laser light to high plasma densities and the interaction physics of intense laser pulses with solid targets. Nonparaxial fluid codes to study nonstationary behavior of filamentation and stimulated Brillouin scattering at high densities have also been developed as part of this project.

  5. Genetics of Bone Density

    MedlinePlus

    ... study linked 32 novel genetic regions to bone mineral density. The findings may help researchers understand why ... or treating osteoporosis. Bones are made of a mineral and protein scaffold filled with bone cells. Bone ...

  6. Variable-Density Tunnel

    NASA Technical Reports Server (NTRS)

    1921-01-01

    Wind Tunnel #2, building interior. Reinforced concrete foundation for Variable-Density Tunnel (VDT) under construction. The tank and contents weighed about 100 tons. Negative on roll #1 of copy negatives returned by National Archives on 70mm film rolls.

  7. Density on Dry Land.

    ERIC Educational Resources Information Center

    Libarkin, Julie C.; Crockett, Cynthia D.; Sadler, Philip M.

    2003-01-01

    Presents activities to dispel student misconceptions about density, particularly as it applies to buoyancy. Finds that misconceptions fall under three categories: (1) size; (2) shape; and (3) material. (NB)

  8. Nutrient Density Scores.

    ERIC Educational Resources Information Center

    Dickinson, Annette; Thompson, William T.

    1979-01-01

    Announces a nutrient density food scoring system called the Index of Nutritional Quality (INQ). It expresses the ratio between the percent RDA of a nutrient and the percent daily allowance of calories in a food. (Author/SA)

  9. Big bang nucleosynthesis and the quark-hadron transition

    NASA Technical Reports Server (NTRS)

    Kurki-Suonio, Hannu; Matzner, Richard A.; Olive, Keith A.; Schramm, David N.

    1990-01-01

    An examination and brief review is made of the effects of quark-hadron transition induced fluctuations on Big Bang nucleosynthesis. It is shown that cosmologically critical densities in baryons are difficult to reconcile with observation, but the traditional baryon density constraints from homogeneous calculations might be loosened by as much as 50 percent, to 0.3 of critical density, and the limit on the number of neutrino flavors remains about N(sub nu) is less than or approximately 4. To achieve baryon densities of greater than or approximately 0.3 of critical density would require initial density contrasts R is much greater the 10(exp e), whereas the simplest models for the transition seem to restrict R to less than of approximately 10(exp 2).

  10. The local mass density

    NASA Technical Reports Server (NTRS)

    Veeder, G. J.

    1974-01-01

    An improved mass-luminosity relation for faint main-sequence stars derived from recently revised masses for some faint double stars is presented. The total local mass density is increased to nearly 0.2 solar masses per cu pc. This estimate is as large as the mass density required by Oort's (1965) dynamical analysis of stellar motions perpendicular to the galactic plane if the mass is concentrated in a narrow layer.

  11. Discontinuous phase transition in a dimer lattice gas

    NASA Astrophysics Data System (ADS)

    Dickman, Ronald

    2012-05-01

    I study a dimer model on the square lattice with nearest neighbor exclusion as the only interaction. Detailed simulations using tomographic entropic sampling show that as the chemical potential is varied, there is a strongly discontinuous phase transition, at which the particle density jumps by about 18% of its maximum value, 1/4. The transition is accompanied by the onset of orientational order, to an arrangement corresponding to the {1/2, 0, 1/2} structure identified by Phares et al. [Physica B 409, 1096 (2011)] in a dimer model with finite repulsion at fixed density. Using finite-size scaling and Binder's cumulant, the expected scaling behavior at a discontinuous transition is verified in detail. The discontinuous transition can be understood qualitatively given that the model possesses eight equivalent maximum-density configurations, so that its coarse-grained description corresponds to that of the q = 8 Potts model.

  12. Negative Ion Density Fronts

    SciTech Connect

    Igor Kaganovich

    2000-12-18

    Negative ions tend to stratify in electronegative plasmas with hot electrons (electron temperature Te much larger than ion temperature Ti, Te > Ti ). The boundary separating a plasma containing negative ions, and a plasma, without negative ions, is usually thin, so that the negative ion density falls rapidly to zero-forming a negative ion density front. We review theoretical, experimental and numerical results giving the spatio-temporal evolution of negative ion density fronts during plasma ignition, the steady state, and extinction (afterglow). During plasma ignition, negative ion fronts are the result of the break of smooth plasma density profiles during nonlinear convection. In a steady-state plasma, the fronts are boundary layers with steepening of ion density profiles due to nonlinear convection also. But during plasma extinction, the ion fronts are of a completely different nature. Negative ions diffuse freely in the plasma core (no convection), whereas the negative ion front propagates towards the chamber walls with a nearly constant velocity. The concept of fronts turns out to be very effective in analysis of plasma density profile evolution in strongly non-isothermal plasmas.

  13. Distribution of current in nonequilibrium diffusive systems and phase transitions.

    PubMed

    Bodineau, T; Derrida, B

    2005-12-01

    We consider diffusive lattice gases on a ring and analyze the stability of their density profiles conditionally to a current deviation. Depending on the current, one observes a phase transition between a regime where the density remains constant and another regime where the density becomes time dependent. Numerical data confirm this phase transition. This time dependent profile persists in the large drift limit and allows one to understand on physical grounds the results obtained earlier for the totally asymmetric exclusion process on a ring. PMID:16486013

  14. Transit of Exoplanet WASP 24-b

    NASA Astrophysics Data System (ADS)

    Thompson, Robert; Turner, J.; Hardegree-Ullman, K.; Raphael, B.; Smith, C.; Towner, A. P.; Walker-LaFollette, A.; Wallace, S.; Berkson, E.; Greenwood, N.

    2013-01-01

    We observed two primary transits of exoplanet WASP-24b with the Steward Observatory 1.55 meter Kuiper Telescope in the R photometric band. With our results, we have been able to produce a more complete light curve and refine previously published values for the planet’s mass, radius, density, surface gravity, Safronov number, equilibrium temperature, orbital distance, orbital inclination. One of the goals of this project is to give undergraduates opportunity to learn astronomical observing techniques, get practical experience using a research-class telescope, and perform data reduction using IRAF and Transit Analysis Package (TAP).

  15. Solid-liquid phase transition in argon

    NASA Technical Reports Server (NTRS)

    Tsang, T.; Tang, H. T.

    1978-01-01

    Starting from the Lennard-Jones interatomic potential, a modified cell theory has been used to describe the solid-liquid phase transition in argon. The cell-size variations may be evaluated by a self-consistent condition. With the inclusion of cell-size variations, the transition temperature, the solid and liquid densities, and the liquid-phase radial-distribution functions have been calculated. These ab initio results are in satisfactory agreement with molecular-dynamics calculations as well as experimental data on argon.

  16. Gravitationally induced quantum transitions

    NASA Astrophysics Data System (ADS)

    Landry, A.; Paranjape, M. B.

    2016-06-01

    In this paper, we calculate the probability for resonantly inducing transitions in quantum states due to time-dependent gravitational perturbations. Contrary to common wisdom, the probability of inducing transitions is not infinitesimally small. We consider a system of ultracold neutrons, which are organized according to the energy levels of the Schrödinger equation in the presence of the Earth's gravitational field. Transitions between energy levels are induced by an oscillating driving force of frequency ω . The driving force is created by oscillating a macroscopic mass in the neighborhood of the system of neutrons. The neutron lifetime is approximately 880 sec while the probability of transitions increases as t2. Hence, the optimal strategy is to drive the system for two lifetimes. The transition amplitude then is of the order of 1.06 ×10-5, and hence with a million ultracold neutrons, one should be able to observe transitions.

  17. Excited state quantum phase transitions in many-body systems

    SciTech Connect

    Caprio, M.A. Cejnar, P.; Iachello, F.

    2008-05-15

    Phenomena analogous to ground state quantum phase transitions have recently been noted to occur among states throughout the excitation spectra of certain many-body models. These excited state phase transitions are manifested as simultaneous singularities in the eigenvalue spectrum (including the gap or level density), order parameters, and wave function properties. In this article, the characteristics of excited state quantum phase transitions are investigated. The finite-size scaling behavior is determined at the mean-field level. It is found that excited state quantum phase transitions are universal to two-level bosonic and fermionic models with pairing interactions.

  18. Moons over Jupiter: transits and shadow transits

    NASA Astrophysics Data System (ADS)

    Rogers, J. H.; et al.

    2003-06-01

    There is no more beautiful illustration of orbital motions than the movements of Jupiter's satellites. Every six years, their movements are most strikingly displayed, when the jovian system is presented edge-on to Earth. This means that there is a higher frequency of multiple transits over the face of the planet, as all the moons transit across the equatorial zone, whereas in other years Ganymede and Callisto transit near the poles or not at all. Also, for a few months, the satellites pass in front of each other, displaying mutual eclipses and occultations. In 2002/2003 we have been able to observe a fine series of these multiple and mutual events. On the cover, and on these pages, are some of the highest-resolution images received.

  19. Density-dependent synthetic magnetism for ultracold atoms in optical lattices

    NASA Astrophysics Data System (ADS)

    Greschner, Sebastian; Huerga, Daniel; Sun, Gaoyong; Poletti, Dario; Santos, Luis

    2015-09-01

    Raman-assisted hopping can allow for the creation of density-dependent synthetic magnetism for cold neutral gases in optical lattices. We show that the density-dependent fields lead to a nontrivial interplay between density modulations and chirality. This interplay results in a rich physics for atoms in two-leg ladders, characterized by a density-driven Meissner-superfluid to vortex-superfluid transition, and a nontrivial dependence of the density imbalance between the legs. Density-dependent fields also lead to intriguing physics in square lattices. In particular, it leads to a density-driven transition between a nonchiral and a chiral superfluid, both characterized by nontrivial charge density-wave amplitude. We finally show how the physics due to the density-dependent fields may be easily probed in experiments by monitoring the expansion of doublons and holes in a Mott insulator, which presents a remarkable dependence on quantum fluctuations.

  20. Dynamical Transition in polypeptides

    NASA Astrophysics Data System (ADS)

    He, Yunfen; Markelz, Andrea

    2008-03-01

    Two of the possible causes for the so called dynamical transition (the rapid increase in flexibility for biomolecules at ˜ 200 K) are: thermally activated side chain diffusive motions with hydration dependent activation energies; or a glass transition in the biological water directly adjacent to the biomolecule. If the transition is strictly due to side chain activation, it should not depend on protein structure. Previously we demonstrated that the dynamical transition remains after tertiary structure was removed using THz time domain dielectric spectroscopy (0.2 -2.0 THz, 0.5-5ps). Here measurements on polyalanine as a function of chain length show that the dynamical transition does not occur for peptide length shorter than 5. However, the transition is observed for 5 mer and higher. Structural and simulation studies indicate that the 5 mer transiently occupies structured forms [1,2]. These results suggest that A) the dynamical transition is not due to thermally activated side chain motion and B) secondary structure is necessary for the dynamical transition. Secondary structure possibly induces sufficient ordering in the adjacent water to result in a fragile to strong glass transition resulting in increased protein flexibility [3]. [1] KAH Wildman et al. Solid State Nucl. Magn. Reson. 24 (2003) 94-109. [2] Yuguang Mu,et al. Proteins 58, (2005) 45-52. [3] S.H. Chen et al. PNAS (2006) 9012--9016.

  1. Modelling ionospheric density structures

    NASA Technical Reports Server (NTRS)

    Schunk, R. W.; Sojka, J. J.

    1989-01-01

    Large-scale density structures are a common feature in the high-latitude ionsphere. The structures were observed in the dayside cusp, polar cap, and nocturnal auroral region over a range of altitudes, including the E-region, F-region and topside ionosphere. The origins, lifetimes and transport characteristics of large-scale density structures were studied with the aid of a three-dimensional, time-dependent ionospheric model. Blob creation due to particle precipitation, the effect that structured electric fields have on the ionosphere, and the lifetimes and transport characteristics of density structures for different seasonal, solar cycle, and interplanetary magnetic field (IMF) conditions were studied. The main conclusions drawn are: (1) the observed precipitation energy fluxes are sufficient for blob creation if the plasma is exposed to the precipitation for 5 to 10 minutes; (2) structured electric fields produce structured electron densities, ion temperatures, and ion composition; (3) the lifetime of an F-region density structure depends on several factors, including the initial location where it was formed, the magnitude of the perturbation, season, solar cycle and IMF; and (4) depending on the IMF, horizontal plasma convection can cause an initial structure to break up into multiple structures of various sizes, remain as a single distorted structure, or become stretched into elongated segments.

  2. Dynamics and Diffusion Mechanism of Low-Density Liquid Silicon.

    PubMed

    Shen, B; Wang, Z Y; Dong, F; Guo, Y R; Zhang, R J; Zheng, Y X; Wang, S Y; Wang, C Z; Ho, K M; Chen, L Y

    2015-11-25

    A first-order phase transition from a high-density liquid to a low-density liquid has been proposed to explain the various thermodynamic anomies of water. It also has been proposed that such liquid-liquid phase transition would exist in supercooled silicon. Computer simulation studies show that, across the transition, the diffusivity drops roughly 2 orders of magnitude, and the structures exhibit considerable tetrahedral ordering. The resulting phase is a highly viscous, low-density liquid silicon. Investigations on the atomic diffusion of such a novel form of liquid silicon are of high interest. Here we report such diffusion results from molecular dynamics simulations using the classical Stillinger-Weber (SW) potential of silicon. We show that the atomic diffusion of the low-density liquid is highly correlated with local tetrahedral geometries. We also show that atoms diffuse through hopping processes within short ranges, which gradually accumulate to an overall random motion for long ranges as in normal liquids. There is a close relationship between dynamical heterogeneity and hopping process. We point out that the above diffusion mechanism is closely related to the strong directional bonding nature of the distorted tetrahedral network. Our work offers new insights into the complex behavior of the highly viscous low density liquid silicon, suggesting similar diffusion behaviors in other tetrahedral coordinated liquids that exhibit liquid-liquid phase transition such as carbon and germanium.

  3. Dynamics and diffusion mechanism of low-density liquid silicon

    DOE PAGES

    Shen, B.; Wang, Z. Y.; Dong, F.; Guo, Y. R.; Zhang, R. J.; Zheng, Y. X.; Wang, S. Y.; Wang, C. Z.; Ho, K. M.; Chen, L. Y.

    2015-11-05

    A first-order phase transition from a high-density liquid to a low-density liquid has been proposed to explain the various thermodynamic anomies of water. It also has been proposed that such liquid–liquid phase transition would exist in supercooled silicon. Computer simulation studies show that, across the transition, the diffusivity drops roughly 2 orders of magnitude, and the structures exhibit considerable tetrahedral ordering. The resulting phase is a highly viscous, low-density liquid silicon. Investigations on the atomic diffusion of such a novel form of liquid silicon are of high interest. Here we report such diffusion results from molecular dynamics simulations using themore » classical Stillinger–Weber (SW) potential of silicon. We show that the atomic diffusion of the low-density liquid is highly correlated with local tetrahedral geometries. We also show that atoms diffuse through hopping processes within short ranges, which gradually accumulate to an overall random motion for long ranges as in normal liquids. There is a close relationship between dynamical heterogeneity and hopping process. We point out that the above diffusion mechanism is closely related to the strong directional bonding nature of the distorted tetrahedral network. Here, our work offers new insights into the complex behavior of the highly viscous low density liquid silicon, suggesting similar diffusion behaviors in other tetrahedral coordinated liquids that exhibit liquid–liquid phase transition such as carbon and germanium.« less

  4. Dynamics and diffusion mechanism of low-density liquid silicon

    SciTech Connect

    Shen, B.; Wang, Z. Y.; Dong, F.; Guo, Y. R.; Zhang, R. J.; Zheng, Y. X.; Wang, S. Y.; Wang, C. Z.; Ho, K. M.; Chen, L. Y.

    2015-11-05

    A first-order phase transition from a high-density liquid to a low-density liquid has been proposed to explain the various thermodynamic anomies of water. It also has been proposed that such liquid–liquid phase transition would exist in supercooled silicon. Computer simulation studies show that, across the transition, the diffusivity drops roughly 2 orders of magnitude, and the structures exhibit considerable tetrahedral ordering. The resulting phase is a highly viscous, low-density liquid silicon. Investigations on the atomic diffusion of such a novel form of liquid silicon are of high interest. Here we report such diffusion results from molecular dynamics simulations using the classical Stillinger–Weber (SW) potential of silicon. We show that the atomic diffusion of the low-density liquid is highly correlated with local tetrahedral geometries. We also show that atoms diffuse through hopping processes within short ranges, which gradually accumulate to an overall random motion for long ranges as in normal liquids. There is a close relationship between dynamical heterogeneity and hopping process. We point out that the above diffusion mechanism is closely related to the strong directional bonding nature of the distorted tetrahedral network. Here, our work offers new insights into the complex behavior of the highly viscous low density liquid silicon, suggesting similar diffusion behaviors in other tetrahedral coordinated liquids that exhibit liquid–liquid phase transition such as carbon and germanium.

  5. Intercombinations and Allowed Transitions in O IV

    NASA Astrophysics Data System (ADS)

    Brage, Tomas; Judge, P. G.; Brekke, P.

    1996-06-01

    We report on large-scale ab initio multiconfiguration Hartree-Fock calculations for important multiplets including the UV 0.01 multiplet, 2s22p2PJ-2s2p2 4Pj', in O IV. The resulting transition probabilities should be accurate to ±5%-10% for intersystem lines and 1% or better for permitted lines. We present new calculations of line emission coefficients using these transition probabilities and collisional rate coefficients published by Zhang, Graziani, & Pradhan in 1994. We readdress the use of these lines as diagnostics of electron densities, paying particular attention to uncertainties in density determinations. We find (1) the absolute uncertainties in derived densities are difficult to assess, but are at least ±40% controlled by uncertainties in collision strengths; (2) our new calculations bring observed and computed line ratios into better agreement (earlier papers yielding systematically different densities make the agreement worse); (3) there is additional evidence for strong blends in the 1404.8 emission feature, as argued by other authors, and/or evidence for inaccurate laboratory wavelengths; and (4) the computed branching ratios are in good agreement with observed ratios to within observational uncertainties of ±7%. We determine electron densities in a variety of solar features from HRTS data from the first and second flights of this instrument. The derived electron densities vary remarkably little between quiet Sun network and active regions, but resonance line intensities vary dramatically, and we discuss reasons for this. Finally, we discuss how new high-quality data from the SUMER instrument to be flown on Solar and Heliosphereic Observatory (SO HO) could be used to address outstanding problems concerning blends and heating of the solar transition region.

  6. Transport analysis and modelling of the evolution of hollow density profiles plasmas in JET and implication for ITER

    NASA Astrophysics Data System (ADS)

    Baiocchi, B.; Bourdelle, C.; Angioni, C.; Imbeaux, F.; Loarte, A.; Maslov, M.; Contributors, JET

    2015-11-01

    The density evolution during the transient phase just after the L-H transition is investigated using theoretical transport models. Cases characterized by core densities which evolve in longer timescales than the edge densities, leading to hollow density profiles (R/{{L}n}=-R\

  7. Models for a liquid-liquid phase transition

    NASA Astrophysics Data System (ADS)

    Buldyrev, S. V.; Franzese, G.; Giovambattista, N.; Malescio, G.; Sadr-Lahijany, M. R.; Scala, A.; Skibinsky, A.; Stanley, H. E.

    2002-02-01

    We use molecular dynamics simulations to study two- and three-dimensional models with the isotropic double-step potential which in addition to the hard core has a repulsive soft core of larger radius. Our results indicate that the presence of two characteristic repulsive distances (hard core and soft core) is sufficient to explain liquid anomalies and a liquid-liquid phase transition, but these two phenomena may occur independently. Thus liquid-liquid transitions may exist in systems like liquid metals, regardless of the presence of the density anomaly. For 2D, we propose a model with a specific set of hard core and soft core parameters, that qualitatively reproduces the phase diagram and anomalies of liquid water. We identify two solid phases: a square crystal (high density phase), and a triangular crystal (low density phase) and discuss the relation between the anomalies of liquid and the polymorphism of the solid. Similarly to real water, our 2D system may have the second critical point in the metastable liquid phase beyond the freezing line. In 3D, we find several sets of parameters for which two fluid-fluid phase transition lines exist: the first line between gas and liquid and the second line between high-density liquid (HDL) and low-density liquid (LDL). In all cases, the LDL phase shows no density anomaly in 3D. We relate the absence of the density anomaly with the positive slope of the LDL-HDL phase transition line.

  8. Production Density Diffusion Equation Propagation and Production

    NASA Astrophysics Data System (ADS)

    Shirai, Kenji; Amano, Yoshinori

    When we call the production flow to transition elements in the next step in the process of product manufactured one, the production flow is considered to be displaced in the direction of the unit production density. Density and production, as captured from different perspectives, also said production costs per unit of production. However, it is assumed that contributed to the production cost of manufacturing 100 percent. They may not correspond to the physical propagation conditions after each step of the production density, the equations governing the manufacturing process, which is intended to be represented by a single diffusion equation. We can also apply the concept of energy levels in statistical mechanics, production density function, in other words, in statistical mechanics “place” that if you use the world of manufacturing and production term. If the free energy in this production (potential) that are consuming the substance is nothing but the entropy production. That is, productivity is defined as the entropy production has to be. Normally, when we increase the number of production units, the product nears completion at year-end number of units completed and will aim to be delivered to the contractor from the turnover order. However, if you stop at any number of units, that will increase production density over time. Thus, the diffusion does not proceed from that would be irreversible. In other words, the congestion will occur in production. This fact and to report the results of analysis based on real data.

  9. Density Shock Waves in Confined Microswimmers

    NASA Astrophysics Data System (ADS)

    Tsang, Alan Cheng Hou; Kanso, Eva

    2016-01-01

    Motile and driven particles confined in microfluidic channels exhibit interesting emergent behavior, from propagating density bands to density shock waves. A deeper understanding of the physical mechanisms responsible for these emergent structures is relevant to a number of physical and biomedical applications. Here, we study the formation of density shock waves in the context of an idealized model of microswimmers confined in a narrow channel and subject to a uniform external flow. Interestingly, these density shock waves exhibit a transition from "subsonic" with compression at the back to "supersonic" with compression at the front of the population as the intensity of the external flow increases. This behavior is the result of a nontrivial interplay between hydrodynamic interactions and geometric confinement, and it is confirmed by a novel quasilinear wave model that properly captures the dependence of the shock formation on the external flow. These findings can be used to guide the development of novel mechanisms for controlling the emergent density distribution and the average population speed, with potentially profound implications on various processes in industry and biotechnology, such as the transport and sorting of cells in flow channels.

  10. Transition to Old Age (Transition to Retirement).

    ERIC Educational Resources Information Center

    Bergman, Simon

    Several conceptualizations and definitions of retirement have been proposed. One of them--the three-stage transition process--can be illustrated from studies in Israel: (1) leaving the old role; (2) going through the act of formal separation; and (3) adjusting to the new situation and role. Today's higher rate of survival into later years means…

  11. Density variations in thermoelectrics

    SciTech Connect

    Mahan, G. D.

    2000-05-15

    Equations are solved to give the variations in temperature, density, and potential, when a solid has electrical currents, heat currents, and particle diffusion. Solutions are presented in one dimension for currents down a bar. These solutions are used to calculate the efficiency of a thermoelectric refrigerator, which is optimized to give the coefficient of performance (COP). The COP depends upon the temperature difference {delta}T, but does not depend upon the density difference {delta}n between the two ends of the bar. (c) 2000 American Institute of Physics.

  12. Density Equalizing Map Projections

    1995-07-01

    A geographic map is mathematically transformed so that the subareas of the map are proportional to a given quantity such as population. In other words, population density is equalized over the entire map. The transformed map can be used as a display tool, or it can be statistically analyzed. For example, cases of disease plotted on the transformed map should be uniformly distributed at random, if disease rates are everywhere equal. Geographic clusters of diseasemore » can be readily identified, and their statistical significance determined, on a density equalized map.« less

  13. Safety models incorporating graph theory based transit indicators.

    PubMed

    Quintero, Liliana; Sayed, Tarek; Wahba, Mohamed M

    2013-01-01

    There is a considerable need for tools to enable the evaluation of the safety of transit networks at the planning stage. One interesting approach for the planning of public transportation systems is the study of networks. Network techniques involve the analysis of systems by viewing them as a graph composed of a set of vertices (nodes) and edges (links). Once the transport system is visualized as a graph, various network properties can be evaluated based on the relationships between the network elements. Several indicators can be calculated including connectivity, coverage, directness and complexity, among others. The main objective of this study is to investigate the relationship between network-based transit indicators and safety. The study develops macro-level collision prediction models that explicitly incorporate transit physical and operational elements and transit network indicators as explanatory variables. Several macro-level (zonal) collision prediction models were developed using a generalized linear regression technique, assuming a negative binomial error structure. The models were grouped into four main themes: transit infrastructure, transit network topology, transit route design, and transit performance and operations. The safety models showed that collisions were significantly associated with transit network properties such as: connectivity, coverage, overlapping degree and the Local Index of Transit Availability. As well, the models showed a significant relationship between collisions and some transit physical and operational attributes such as the number of routes, frequency of routes, bus density, length of bus and 3+ priority lanes.

  14. Suppression of Density Fluctuations in a Quantum Degenerate Fermi Gas

    SciTech Connect

    Sanner, Christian; Su, Edward J.; Keshet, Aviv; Gommers, Ralf; Shin, Yong-il; Huang Wujie; Ketterle, Wolfgang

    2010-07-23

    We study density profiles of an ideal Fermi gas and observe Pauli suppression of density fluctuations (atom shot noise) for cold clouds deep in the quantum degenerate regime. Strong suppression is observed for probe volumes containing more than 10 000 atoms. Measuring the level of suppression provides sensitive thermometry at low temperatures. After this method of sensitive noise measurements has been validated with an ideal Fermi gas, it can now be applied to characterize phase transitions in strongly correlated many-body systems.

  15. Simulations of liquid ribidium expanded to the critical density

    SciTech Connect

    Ross, M; Yang, L H; Pilgrim, W

    2006-05-16

    Quantum molecular dynamic simulations were used to examine the change in atomic and electronic structure in liquid rubidium along its liquid-vapor coexistence curve. Starting from the liquid at the triple point, with increasing expansion we observe a continuous increase in the electron localization leading to ion clustering near the metal-nonmetal transition at about twice the critical density, in agreement with electrical measurements, and to the presence of dimers near and below the critical density.

  16. Spin transition zone in Earth's lower mantle

    SciTech Connect

    Lin, J.-F.; Vanko, G.; Jacobsen, S.D.; Iota, V.; Struzhkin, V.V.; Prakapenka, V.B.; Kuznetsov, A.; Yoo, C.-S.

    2008-06-16

    Mineral properties in Earth's lower mantle are affected by iron electronic states, but representative pressures and temperatures have not yet been probed. Spin states of iron in lower-mantle ferropericlase have been measured up to 95 gigapascals and 2000 kelvin with x-ray emission in a laser-heated diamond cell. A gradual spin transition of iron occurs over a pressure-temperature range extending from about 1000 kilometers in depth and 1900 kelvin to 2200 kilometers and 2300 kelvin in the lower mantle. Because low-spin ferropericlase exhibits higher density and faster sound velocities relative to the high-spin ferropericlase, the observed increase in low-spin (Mg,Fe)O at mid-lower mantle conditions would manifest seismically as a lower-mantle spin transition zone characterized by a steeper-than-normal density gradient.

  17. Transitioning between Clerkship Directors

    ERIC Educational Resources Information Center

    Soltys, Stephen M.; Pary, Robert J.; Robinson, Stephen W.; Markwell, Stephen J.

    2011-01-01

    Objective: The authors report on succession-planning for mid-level academic positions. Method: The authors describe the process of succession-planning between clerkship directors and the smooth transition resulting in one case. Results: Gradually transitioning allowed a new faculty person to assume the clerkship-director position with minimal…

  18. Transitions in Spousal Caregiving.

    ERIC Educational Resources Information Center

    Burton, Lynda C.; Zdaniuk, Bozena; Schulz, Richard; Jackson, Sharon; Hirsch, Calvin

    2003-01-01

    Describes transitions over 5 years among community-dwelling elderly spouses into and within caregiving roles and associated health outcomes. The trajectory of health outcomes associated with caregiving was generally downward. Those who transitioned to heavy caregiving had more symptoms of depression, and poorer self-reported health and health…

  19. Seamless Transition for All

    ERIC Educational Resources Information Center

    Test, David W.

    2008-01-01

    Postschool outcomes for students with disabilities have been dismal for quite some time now. Although recent data from the National Longitudinal Transition Study 2 indicate some improvement, students with severe intellectual disabilities continue to transition into segregated employment at unacceptable rates in spite of a multitude of studies,…

  20. Matter in transition

    NASA Astrophysics Data System (ADS)

    Anderson, Lara B.; Gray, James; Raghuram, Nikhil; Taylor, Washington

    2016-04-01

    We explore a novel type of transition in certain 6D and 4D quantum field theories, in which the matter content of the theory changes while the gauge group and other parts of the spectrum remain invariant. Such transitions can occur, for example, for SU(6) and SU(7) gauge groups, where matter fields in a three-index antisymmetric representation and the fundamental representation are exchanged in the transition for matter in the two-index antisymmetric representation. These matter transitions are realized by passing through superconformal theories at the transition point. We explore these transitions in dual F-theory and heterotic descriptions, where a number of novel features arise. For example, in the heterotic description the relevant 6D SU(7) theories are described by bundles on K3 surfaces where the geometry of the K3 is constrained in addition to the bundle structure. On the F-theory side, non-standard representations such as the three-index antisymmetric representation of SU( N) require Weierstrass models that cannot be realized from the standard SU( N) Tate form. We also briefly describe some other situations, with groups such as Sp(3), SO(12), and SU(3), where analogous matter transitions can occur between different representations. For SU(3), in particular, we find a matter transition between adjoint matter and matter in the symmetric representation, giving an explicit Weierstrass model for the F-theory description of the symmetric representation that complements another recent analogous construction.

  1. Good Transitions = Great Starts!

    ERIC Educational Resources Information Center

    Our Children: The National PTA Magazine, 2012

    2012-01-01

    The smooth transition of outgoing and incoming board members and officers is of vital importance and can determine the PTA's success for years to come. The transition process is the responsibility of both incoming and outgoing officers and board members. It gives closure to those leaving their positions and allows those coming in to be properly…

  2. Secondary Education Transition Model.

    ERIC Educational Resources Information Center

    Colorado State Univ., Ft. Collins.

    The Secondary Education Transition Model project at Colorado State University-Fort Collins represents a local and state commitment to serve students with severe handicaps who are moving into community work and living roles. These comprehensive transition services begin at the secondary education level and extend into the adult service system. The…

  3. Transitions and Linkages.

    ERIC Educational Resources Information Center

    Ilfeld, Ellen M., Ed.; Hanssen, Elizabeth, Ed.

    1997-01-01

    If children are to benefit from a healthy, supportive early childhood experience, it is important to strengthen transitions between early childhood experiences in educational and care settings and the more formal educational system. This issue of Coordinator's Notebook focuses on strengthening linkages and transitions between home, preschool, and…

  4. Microvessels Density in Uterine Leiomyosarcoma

    PubMed Central

    Bobiński, Marcin; Bednarek, Wiesława; Szumiło, Justyna; Cybulski, Marek; Polak, Grzegorz; Kotarski, Jan

    2015-01-01

    Uterine leiomyosarcomas (LMS) are rare tumors typically presenting rapid growth and unfavorable outcome. Nowadays the results of uterine LMS treatment do not meet expectations. Angiogenesis is one of processes investigated to be target for future treatment. The aim of the research was to assess microvessels density (MVD) in tumor samples collected from 50 patients with histological confirmed uterine leiomyosarcoma and to investigate statistical relations between MVD, patients survival, and FIGO stage of tumor. The assessment was carried out using immunohistochemistry methods with anti-CD34 antibody. No significant difference in MVD between FIGO stages was observed. Furthermore, contrary to many other malignancies, we found no significant relation between MVD and patients overall and 2-year survival. Results obtained in the study suggest that processes on vascular mimicry and mesenchymal to epithelial transition (MET) may play important role in development of LMS. No statistical relation between MVD and survival leads to conclusion that not only angiogenesis but other mechanisms as well should be taken into consideration in planning future research. PMID:26161403

  5. Metabolic Constraints on the Eukaryotic Transition

    NASA Astrophysics Data System (ADS)

    Wallace, Rodrick

    2009-04-01

    Mutualism, obligate mutualism, symbiosis, and the eukaryotic ‘fusion’ of Serial Endosymbiosis Theory represent progressively more rapid and less distorted real-time communication between biological structures instantiating information sources. Such progression in accurate information transmission requires, in turn, progressively greater channel capacity that, through the homology between information source uncertainty and free energy density, requires ever more energetic metabolism. The eukaryotic transition, according to this model, may have been entrained by an ecosystem resilience shift from anaerobic to aerobic metabolism.

  6. Material and Optical Densities

    ERIC Educational Resources Information Center

    Gluck, Paul

    2007-01-01

    The bending of a laser beam in a medium with a density and refractive index gradient in the same direction has been described previously. When a transparent container is half filled with a salt or sugar solution and an equal amount of water is floated on top of it, then diffusion will create a concentration gradient from top to bottom. A laser…

  7. Density in Liquids.

    ERIC Educational Resources Information Center

    Nesin, Gert; Barrow, Lloyd H.

    1984-01-01

    Describes a fourth-grade unit on density which introduces a concept useful in the study of chemistry and procedures appropriate to the chemistry laboratory. The hands-on activities, which use simple equipment and household substances, are at the level of thinking Piaget describes as concrete operational. (BC)

  8. Multiple density layered insulator

    DOEpatents

    Alger, Terry W.

    1994-01-01

    A multiple density layered insulator for use with a laser is disclosed wh provides at least two different insulation materials for a laser discharge tube, where the two insulation materials have different thermoconductivities. The multiple layer insulation materials provide for improved thermoconductivity capability for improved laser operation.

  9. Multiple density layered insulator

    DOEpatents

    Alger, T.W.

    1994-09-06

    A multiple density layered insulator for use with a laser is disclosed which provides at least two different insulation materials for a laser discharge tube, where the two insulation materials have different thermoconductivities. The multiple layer insulation materials provide for improved thermoconductivity capability for improved laser operation. 4 figs.

  10. Incident meteoroid flux density

    NASA Technical Reports Server (NTRS)

    Badadjanov, P. B.; Bibarsov, R. SH.; Getman, V. S.; Kolmakov, V. M.

    1987-01-01

    Complex photographic and radar meteor observations were carried out. Using the available observational data, the density of incident flux of meteoroids was estimated over a wide mass range of 0.001 to 100 g. To avoid the influence of apparatus selectivity a special technique was applied. The main characteristics of this technique are given and discussed.

  11. Energy in density gradient

    SciTech Connect

    Vranjes, J.; Kono, M.

    2015-01-15

    Inhomogeneous plasmas and fluids contain energy stored in inhomogeneity and they naturally tend to relax into lower energy states by developing instabilities or by diffusion. But the actual amount of energy in such inhomogeneities has remained unknown. In the present work, the amount of energy stored in a density gradient is calculated for several specific density profiles in a cylindrical configuration. This is of practical importance for drift wave instability in various plasmas, and, in particular, in its application in models dealing with the heating of solar corona because the instability is accompanied with stochastic heating, so the energy contained in inhomogeneity is effectively transformed into heat. It is shown that even for a rather moderate increase of the density at the axis in magnetic structures in the corona by a factor 1.5 or 3, the amount of excess energy per unit volume stored in such a density gradient becomes several orders of magnitude greater than the amount of total energy losses per unit volume (per second) in quiet regions in the corona. Consequently, within the life-time of a magnetic structure such energy losses can easily be compensated by the stochastic drift wave heating.

  12. Pressure-induced phase transition in CrO2.

    PubMed

    Alptekin, Sebahaddin

    2015-12-01

    The ab initio constant pressure molecular dynamics technique and density functional theory with generalized gradient approximation (GGA) was used to study the pressure-induced phase transition of CrO2. The phase transition of the rutile (P42/mnm) to the orthorhombic CaCl2 (Pnnm) structure at 30 GPa was determined successfully in a constant pressure simulation. This phase transition was analyzed from total energy calculations and, from the enthalpy calculation, occurred at around 17 GPa. Structural properties such as bulk modules, lattice parameters and phase transition were compared with experimental results. The phase transition at 12 ± 3 GPa was in good agreement with experimental results, as was the phase transition from the orthorhombic CaCl2 (Pnnm) to the monoclinic (P21/c) structure also found at 35 GPa.

  13. Culture systems: embryo density.

    PubMed

    Reed, Michael L

    2012-01-01

    Embryo density is defined as the embryo-to-volume ratio achieved during in vitro culture; in other words, it is the number of embryos in a defined volume of culture medium. The same density can be achieved by manipulating either the number of embryos in a given volume of medium, or manipulating the volume of the medium for a given number of embryos: for example, a microdrop with five embryos in a 50 μl volume under oil has the same embryo-to-volume ratio (1:10 μl) as a microdrop with one embryo in a 10 μl volume under oil (1:10 μl). Increased embryo density can improve mammalian embryo development in vitro; however, the mechanism(s) responsible for this effect may be different with respect to which method is used to increase embryo density.Standard, flat sterile plastic petri dishes are the most common, traditional platform for embryo culture. Microdrops under a mineral oil overlay can be prepared to control embryo density, but it is critical that dish preparation is consistent, where appropriate techniques are applied to prevent microdrop dehydration during preparation, and results of any data collection are reliable, and repeatable. There are newer dishes available from several manufacturers that are specifically designed for embryo culture; most are readily available for use with human embryos. The concept behind these newer dishes relies on fabrication of conical and smaller volume wells into the dish design, so that embryos rest at the lowest point in the wells, and where putative embryotrophic factors may concentrate.Embryo density is not usually considered by the embryologist as a technique in and of itself; rather, the decision to culture embryos in groups or individually is protocol-driven, and is based more on convenience or the need to collect data on individual embryos. Embryo density can be controlled, and as such, it can be utilized as a simple, yet effective tool to improve in vitro development of human embryos. PMID:22829380

  14. Partition density functional theory

    NASA Astrophysics Data System (ADS)

    Nafziger, Jonathan

    Partition density functional theory (PDFT) is a method for dividing a molecular electronic structure calculation into fragment calculations. The molecular density and energy corresponding to Kohn Sham density-functional theory (KS-DFT) may be exactly recovered from these fragments. Each fragment acts as an isolated system except for the influence of a global one-body 'partition' potential which deforms the fragment densities. In this work, the developments of PDFT are put into the context of other fragment-based density functional methods. We developed three numerical implementations of PDFT: One within the NWChem computational chemistry package using basis sets, and the other two developed from scratch using real-space grids. It is shown that all three of these programs can exactly reproduce a KS-DFT calculation via fragment calculations. The first of our in-house codes handles non-interacting electrons in arbitrary one-dimensional potentials with any number of fragments. This code is used to explore how the exact partition potential changes for different partitionings of the same system and also to study features which determine which systems yield non-integer PDFT occupations and which systems are locked into integer PDFT occupations. The second in-house code, CADMium, performs real-space calculations of diatomic molecules. Features of the exact partition potential are studied for a variety of cases and an analytical formula determining singularities in the partition potential is derived. We introduce an approximation for the non-additive kinetic energy and show how this quantity can be computed exactly. Finally a PDFT functional is developed to address the issues of static correlation and delocalization errors in approximations within DFT. The functional is applied to the dissociation of H2 + and H2.

  15. Dynamic transitions in molecular dynamics simulations of supercooled silicon

    NASA Astrophysics Data System (ADS)

    Mei, Xiaojun; Eapen, Jacob

    2013-04-01

    Two dynamic transitions or crossovers, one at a low temperature (T* ≈ 1006 K) and the other at a high temperature (T0 ≈ 1384 K), are shown to emerge in supercooled liquid silicon using molecular dynamics simulations. The high-temperature transition (T0) marks the decoupling of stress, density, and energy relaxation mechanisms. At the low-temperature transition (T*), depending on the cooling rate, supercooled silicon can either undergo a high-density-liquid to low-density-liquid (HDL-LDL) phase transition or experience an HDL-HDL crossover. Dynamically heterogeneous domains that emerge with supercooling become prominent across the HDL-HDL transition at 1006 K, with well-separated mobile and immobile regions. Interestingly, across the HDL-LDL transition, the most mobile atoms form large prominent aggregates while the least mobile atoms get spatially dispersed akin to that in a crystalline state. The attendant partial return to spatial uniformity with the HDL-LDL phase transition indicates a dynamic mechanism for relieving the frustration in supercooled states.

  16. Scaling theory for the jamming transition

    NASA Astrophysics Data System (ADS)

    Liu, Andrea J.

    The existence of a critical jamming transition, which marks the onset of rigidity in athermal packings of spheres, suggests that universal physics underlies the origin and nature of rigidity in disordered solids ranging from glasses to foams and granular materials. The jamming transition was originally proposed as a zero-temperature critical point in a non-equilibrium phase diagram in packing density and shear stress. Many studies have documented critical phenomena near the jamming transition, including power-law scaling, diverging length scales and scaling collapse, and theories have been developed to understand these phenomena. However, a number of confusing features have precluded a unified critical scaling analysis of the transition. Here we resolve these issues to present a scaling ansatz for the jamming critical point in terms of density and shear stress. The theory predicts new exponents that we verify with numerical simulations. Work done with C. P. Goodrich and J. P. Sethna and supported by DOE DE-FG02-05ER46199.

  17. Fast Radial Flows in Transition Disk Holes

    NASA Astrophysics Data System (ADS)

    Rosenfeld, Katherine A.; Chiang, Eugene; Andrews, Sean M.

    2014-02-01

    Protoplanetary "transition" disks have large, mass-depleted central cavities, yet also deliver gas onto their host stars at rates comparable to disks without holes. The paradox of simultaneous transparency and accretion can be explained if gas flows inward at much higher radial speeds inside the cavity than outside the cavity, since surface density (and by extension optical depth) varies inversely with inflow velocity at fixed accretion rate. Radial speeds within the cavity might even have to approach free-fall values to explain the huge surface density contrasts inferred for transition disks. We identify observational diagnostics of fast radial inflow in channel maps made in optically thick spectral lines. Signatures include (1) twisted isophotes in maps made at low systemic velocities and (2) rotation of structures observed between maps made in high-velocity line wings. As a test case, we apply our new diagnostic tools to archival Atacama Large Millimeter Array data on the transition disk HD 142527 and uncover evidence for free-fall radial velocities inside its cavity. Although the observed kinematics are also consistent with a disk warp, the radial inflow scenario is preferred because it predicts low surface densities that appear consistent with recent observations of optically thin CO isotopologues in this disk. How material in the disk cavity sheds its angular momentum wholesale to fall freely onto the star is an unsolved problem; gravitational torques exerted by giant planets or brown dwarfs are briefly discussed as a candidate mechanism.

  18. Fast radial flows in transition disk holes

    SciTech Connect

    Rosenfeld, Katherine A.; Andrews, Sean M.; Chiang, Eugene

    2014-02-20

    Protoplanetary 'transition' disks have large, mass-depleted central cavities, yet also deliver gas onto their host stars at rates comparable to disks without holes. The paradox of simultaneous transparency and accretion can be explained if gas flows inward at much higher radial speeds inside the cavity than outside the cavity, since surface density (and by extension optical depth) varies inversely with inflow velocity at fixed accretion rate. Radial speeds within the cavity might even have to approach free-fall values to explain the huge surface density contrasts inferred for transition disks. We identify observational diagnostics of fast radial inflow in channel maps made in optically thick spectral lines. Signatures include (1) twisted isophotes in maps made at low systemic velocities and (2) rotation of structures observed between maps made in high-velocity line wings. As a test case, we apply our new diagnostic tools to archival Atacama Large Millimeter Array data on the transition disk HD 142527 and uncover evidence for free-fall radial velocities inside its cavity. Although the observed kinematics are also consistent with a disk warp, the radial inflow scenario is preferred because it predicts low surface densities that appear consistent with recent observations of optically thin CO isotopologues in this disk. How material in the disk cavity sheds its angular momentum wholesale to fall freely onto the star is an unsolved problem; gravitational torques exerted by giant planets or brown dwarfs are briefly discussed as a candidate mechanism.

  19. Predictability of critical transitions

    NASA Astrophysics Data System (ADS)

    Zhang, Xiaozhu; Kuehn, Christian; Hallerberg, Sarah

    2015-11-01

    Critical transitions in multistable systems have been discussed as models for a variety of phenomena ranging from the extinctions of species to socioeconomic changes and climate transitions between ice ages and warm ages. From bifurcation theory we can expect certain critical transitions to be preceded by a decreased recovery from external perturbations. The consequences of this critical slowing down have been observed as an increase in variance and autocorrelation prior to the transition. However, especially in the presence of noise, it is not clear whether these changes in observation variables are statistically relevant such that they could be used as indicators for critical transitions. In this contribution we investigate the predictability of critical transitions in conceptual models. We study the quadratic integrate-and-fire model and the van der Pol model under the influence of external noise. We focus especially on the statistical analysis of the success of predictions and the overall predictability of the system. The performance of different indicator variables turns out to be dependent on the specific model under study and the conditions of accessing it. Furthermore, we study the influence of the magnitude of transitions on the predictive performance.

  20. Patterns of density dependence in measles dynamics.

    PubMed Central

    Finkenstädt, B; Keeling, M; Grenfell, B

    1998-01-01

    An important question in metapopulation dynamics is the influence of external perturbations on the population's long-term dynamic behaviour. In this paper we address the question of how spatiotemporal variations in demographic parameters affect the dynamics of measles populations in England and Wales. Specifically, we use nonparametric statistical methods to analyse how birth rate and population size modulate the negative density dependence between successive epidemics as well as their periodicity. For the observed spatiotemporal data from 60 cities, and for simulated model data, the demographic variables act as bifurcation parameters on the joint density of the trade-off between successive epidemics. For increasing population size, a transition occurs from an irregular unpredictable pattern in small communities towards a regular, predictable endemic pattern in large places. Variations in the birth rate parameter lead to a bifurcation from annual towards biennial cyclicity in both observed data and model data. PMID:9628034

  1. The Young Exoplanet Transit Initiative (YETI)

    NASA Astrophysics Data System (ADS)

    Neuhäuser, R.; Errmann, R.; Berndt, A.; Maciejewski, G.; Takahashi, H.; Chen, W. P.; Dimitrov, D. P.; Pribulla, T.; Nikogossian, E. H.; Jensen, E. L. N.; Marschall, L.; Wu, Z.-Y.; Kellerer, A.; Walter, F. M.; Briceño, C.; Chini, R.; Fernandez, M.; Raetz, St.; Torres, G.; Latham, D. W.; Quinn, S. N.; Niedzielski, A.; Bukowiecki, Ł.; Nowak, G.; Tomov, T.; Tachihara, K.; Hu, S. C.-L.; Hung, L. W.; Kjurkchieva, D. P.; Radeva, V. S.; Mihov, B. M.; Slavcheva-Mihova, L.; Bozhinova, I. N.; Budaj, J.; Vaňko, M.; Kundra, E.; Hambálek, Ľ.; Krushevska, V.; Movsessian, T.; Harutyunyan, H.; Downes, J. J.; Hernandez, J.; Hoffmeister, V. H.; Cohen, D. H.; Abel, I.; Ahmad, R.; Chapman, S.; Eckert, S.; Goodman, J.; Guerard, A.; Kim, H. M.; Koontharana, A.; Sokol, J.; Trinh, J.; Wang, Y.; Zhou, X.; Redmer, R.; Kramm, U.; Nettelmann, N.; Mugrauer, M.; Schmidt, J.; Moualla, M.; Ginski, C.; Marka, C.; Adam, C.; Seeliger, M.; Baar, S.; Roell, T.; Schmidt, T. O. B.; Trepl, L.; Eisenbeiß, T.; Fiedler, S.; Tetzlaff, N.; Schmidt, E.; Hohle, M. M.; Kitze, M.; Chakrova, N.; Gräfe, C.; Schreyer, K.; Hambaryan, V. V.; Broeg, C. H.; Koppenhoefer, J.; Pandey, A. K.

    2011-07-01

    We present the Young Exoplanet Transit Initiative (YETI), in which we use several 0.2 to 2.6-m telescopes around the world to monitor continuously young (≤100 Myr), nearby (≤1 kpc) stellar clusters mainly to detect young transiting planets (and to study other variability phenomena on time-scales from minutes to years). The telescope network enables us to observe the targets continuously for several days in order not to miss any transit. The runs are typically one to two weeks long, about three runs per year per cluster in two or three subsequent years for about ten clusters. There are thousands of stars detectable in each field with several hundred known cluster members, e.g. in the first cluster observed, Tr-37, a typical cluster for the YETI survey, there are at least 469 known young stars detected in YETI data down to R=16.5 mag with sufficient precision of 50 millimag rms (5 mmag rms down to R=14.5 mag) to detect transits, so that we can expect at least about one young transiting object in this cluster. If we observe ˜10 similar clusters, we can expect to detect ˜10 young transiting planets with radius determinations. The precision given above is for a typical telescope of the YETI network, namely the 60/90-cm Jena telescope (similar brightness limit, namely within ± 1 mag, for the others) so that planetary transits can be detected. For targets with a periodic transit-like light curve, we obtain spectroscopy to ensure that the star is young and that the transiting object can be sub-stellar; then, we obtain Adaptive Optics infrared images and spectra, to exclude other bright eclipsing stars in the (larger) optical PSF; we carry out other observations as needed to rule out other false positive scenarios; finally, we also perform spectroscopy to determine the mass of the transiting companion. For planets with mass and radius determinations, we can calculate the mean density and probe the internal structure. We aim to constrain planet formation models and

  2. The relation between high-density and very-high-density amorphous ice.

    PubMed

    Loerting, Thomas; Salzmann, Christoph G; Winkel, Katrin; Mayer, Erwin

    2006-06-28

    The exact nature of the relationship between high-density (HDA) and very-high-density (VHDA) amorphous ice is unknown at present. Here we review the relation between HDA and VHDA, concentrating on experimental aspects and discuss these with respect to the relation between low-density amorphous ice (LDA) and HDA. On compressing LDA at 125 K up to 1.5 GPa, two distinct density steps are observable in the pressure-density curves which correspond to the LDA --> HDA and HDA --> VHDA conversion. This stepwise formation process LDA --> HDA --> VHDA at 125 K is the first unambiguous observation of a stepwise amorphous-amorphous-amorphous transformation sequence. Density values of amorphous ice obtained in situ between 0.3 and 1.9 GPa on isobaric heating up to the temperatures of crystallization show a pronounced change of slope at ca. 0.8 GPa which could indicate formation of a distinct phase. We infer that the relation between HDA and VHDA is very similar to that between LDA and HDA except for a higher activation barrier between the former. We further discuss the two options of thermodynamic phase transition versus kinetic densification for the HDA --> VHDA conversion.

  3. Degenerate density perturbation theory

    NASA Astrophysics Data System (ADS)

    Palenik, Mark C.; Dunlap, Brett I.

    2016-09-01

    Fractional occupation numbers can be used in density functional theory to create a symmetric Kohn-Sham potential, resulting in orbitals with degenerate eigenvalues. We develop the corresponding perturbation theory and apply it to a system of Nd degenerate electrons in a harmonic oscillator potential. The order-by-order expansions of both the fractional occupation numbers and unitary transformations within the degenerate subspace are determined by the requirement that a differentiable map exists connecting the initial and perturbed states. Using the X α exchange-correlation (XC) functional, we find an analytic solution for the first-order density and first- through third-order energies as a function of α , with and without a self-interaction correction. The fact that the XC Hessian is not positive definite plays an important role in the behavior of the occupation numbers.

  4. Method to reduce dislocation density in silicon using stress

    DOEpatents

    Buonassisi, Anthony; Bertoni, Mariana; Argon, Ali; Castellanos, Sergio; Fecych, Alexandria; Powell, Douglas; Vogl, Michelle

    2013-03-05

    A crystalline material structure with reduced dislocation density and method of producing same is provided. The crystalline material structure is annealed at temperatures above the brittle-to-ductile transition temperature of the crystalline material structure. One or more stress elements are formed on the crystalline material structure so as to annihilate dislocations or to move them into less harmful locations.

  5. Extracting primordial density fluctuations

    PubMed

    Gawiser; Silk

    1998-05-29

    The combination of detections of anisotropy in cosmic microwave background radiation and observations of the large-scale distribution of galaxies probes the primordial density fluctuations of the universe on spatial scales varying by three orders of magnitude. These data are found to be inconsistent with the predictions of several popular cosmological models. Agreement between the data and the cold + hot dark matter model, however, suggests that a significant fraction of the matter in the universe may consist of massive neutrinos.

  6. High power density targets

    NASA Astrophysics Data System (ADS)

    Pellemoine, Frederique

    2013-12-01

    In the context of new generation rare isotope beam facilities based on high-power heavy-ion accelerators and in-flight separation of the reaction products, the design of the rare isotope production targets is a major challenge. In order to provide high-purity beams for science, high resolution is required in the rare isotope separation. This demands a small beam spot on the production target which, together with the short range of heavy ions in matter, leads to very high power densities inside the target material. This paper gives an overview of the challenges associated with this high power density, discusses radiation damage issues in targets exposed to heavy ion beams, and presents recent developments to meet some of these challenges through different projects: FAIR, RIBF and FRIB which is the most challenging. Extensive use of Finite Element Analysis (FEA) has been made at all facilities to specify critical target parameters and R&D work at FRIB successfully retired two major risks related to high-power density and heavy-ion induced radiation damage.

  7. Structural electronic and phonon properties of some transition metal aluminides

    NASA Astrophysics Data System (ADS)

    Fatima, Bushra; Pandit, Premlata; Sanyal, Sankar P.

    2012-06-01

    The structural and electronic properties of some Transition metal Aluminides (TMAl) namely ruthenium aluminide (RuAl), nickel aluminide (NiAl) and cobalt aluminide (CoAl) have been studied using plane wave pseudopotential method (PWSCF) within the local density approximation (LDA). The three TMAl's crystallizes in the CsCl-type structure (B2 phase). From the analysis of band structure and density of state, we found that these TMAl's are metallic in nature. The vibrational properties in terms of phonon dispersion curves and density of state have also been reported for RuAl using density functional perturbation theory (DFPT).

  8. Superconductivity in transition metals.

    PubMed

    Slocombe, Daniel R; Kuznetsov, Vladimir L; Grochala, Wojciech; Williams, Robert J P; Edwards, Peter P

    2015-03-13

    A qualitative account of the occurrence and magnitude of superconductivity in the transition metals is presented, with a primary emphasis on elements of the first row. Correlations of the important parameters of the Bardeen-Cooper-Schrieffer theory of superconductivity are highlighted with respect to the number of d-shell electrons per atom of the transition elements. The relation between the systematics of superconductivity in the transition metals and the periodic table high-lights the importance of short-range or chemical bonding on the remarkable natural phenomenon of superconductivity in the chemical elements. A relationship between superconductivity and lattice instability appears naturally as a balance and competition between localized covalent bonding and so-called broken covalency, which favours d-electron delocalization and superconductivity. In this manner, the systematics of superconductivity and various other physical properties of the transition elements are related and unified.

  9. The Heliosphere in Transition

    NASA Astrophysics Data System (ADS)

    Kasper, Justin

    2015-04-01

    The heliosphere consists of the connective tissue of particles, fields and photons that mediate our interaction with the Sun and with interstellar space. Exploration of the heliosphere yields clues to the nature of environments we cannot reach ourselves, illuminating the composition of the solar interior, or the acceleration of cosmic rays in the galaxy. The heliosphere is also a laboratory for us to understand the fundamental physics of magnetized plasma, from heating and instabilities to coupling with neutral gas and dust. This talk will review some of the most exciting recent results in the heliosphere with a focus on transitions: what we can learn by exploring transitions within the heliosphere, how the heliosphere is responding to the long term transition in solar activity, and how our very view of the heliosphere is in transition with upcoming missions such as Solar Probe Plus, Solar Orbiter and IMAP.

  10. Superconductivity in transition metals.

    PubMed

    Slocombe, Daniel R; Kuznetsov, Vladimir L; Grochala, Wojciech; Williams, Robert J P; Edwards, Peter P

    2015-03-13

    A qualitative account of the occurrence and magnitude of superconductivity in the transition metals is presented, with a primary emphasis on elements of the first row. Correlations of the important parameters of the Bardeen-Cooper-Schrieffer theory of superconductivity are highlighted with respect to the number of d-shell electrons per atom of the transition elements. The relation between the systematics of superconductivity in the transition metals and the periodic table high-lights the importance of short-range or chemical bonding on the remarkable natural phenomenon of superconductivity in the chemical elements. A relationship between superconductivity and lattice instability appears naturally as a balance and competition between localized covalent bonding and so-called broken covalency, which favours d-electron delocalization and superconductivity. In this manner, the systematics of superconductivity and various other physical properties of the transition elements are related and unified. PMID:25666075

  11. Alternative fuel transit buses

    SciTech Connect

    Motta, R.; Norton, P.; Kelly, K.

    1996-10-01

    The National Renewable Energy Laboratory (NREL) is a U.S. Department of Energy (DOE) national laboratory; this project was funded by DOE. One of NREL`s missions is to objectively evaluate the performance, emissions, and operating costs of alternative fuel vehicles so fleet managers can make informed decisions when purchasing them. Alternative fuels have made greater inroads into the transit bus market than into any other. Each year, the American Public Transit Association (APTA) surveys its members on their inventory and buying plans. The latest APTA data show that about 4% of the 50,000 transit buses in its survey run on an alternative fuel. Furthermore, 1 in 5 of the new transit buses that members have on order are alternative fuel buses. This program was designed to comprehensively and objectively evaluate the alternative fuels in use in the industry.

  12. Transitions in biofilm formation

    NASA Astrophysics Data System (ADS)

    Gordon, Vernita; Thatcher, Travis; Cooley, Benjamin

    2011-03-01

    Biofilms are multicellular, dynamic communities formed by interacting unicellular organisms bound to a surface. Forming a biofilm is a developmental process, characterized by sequential changes in gene expression and behavior as bacteria and yeast progress from discrete, free-swimming cells though stages that arrive at a mature biofilm. We are developing automated metrics to identify key transitions in early biofilm formation as cells attach to a surface, populate that surface, and adhere to each other to form early microcolonies. Our metrics use high-throughput tracking and analysis of microscopy movies to localize these transitions in space and time. Each of these transitions is associated with a loss of entropy in the bacterial system and, therefore, with biological activity that drives this loss of entropy. Better understanding of these transitions will allow automated determination of the strength and turn-on of attractive cell-surface and cell-cell interactions as biofilm development progresses.

  13. Melting of Transition Metals

    SciTech Connect

    Ross, M; Japel, S; Boehler, R

    2005-04-11

    We review the transition melting studies carried out at Mainz, and describe a recently developed model used to explain that the relatively low melting slopes are due to the partially filled d-bands, and the persistence of the pressure induced s-d transition. The basic tenets of the model have now been reconfirmed by new measurements for Cu and Ni. The measurements show that Cu which has a filled 3d-band, has a melt slope that is about 2.5 greater than its neighbor Ni. In the case of Mo, the apparent discrepancy of DAC melting measurements with shock melting can be explained by accounting for the change in melt slope due to the bcc-cp transition observed in the shock studies. The Fe melt curve is revisited. The possible relevance of the Jahn-Teller effect and recently observed transition metal melts with Icosahedral Short-Range Order (ISRO) is discussed.

  14. Palaeontology: turtles in transition.

    PubMed

    Lee, Michael S Y

    2013-06-17

    One of the major remaining gaps in the vertebrate fossil record concerns the origin of turtles. The enigmatic little reptile Eunotosaurus could represent an important transitional form, as it has a rudimentary shell that resembles the turtle carapace.

  15. Transit Timing Variations

    NASA Video Gallery

    The animation shows the difference between planet transit timing of single and multiple planet system. In tightly packed planetary systems, the gravitational pull of the planets among themselves ca...

  16. Gedanken densities and exact constraints in density functional theory

    SciTech Connect

    Perdew, John P.; Ruzsinszky, Adrienn; Sun, Jianwei; Burke, Kieron

    2014-05-14

    Approximations to the exact density functional for the exchange-correlation energy of a many-electron ground state can be constructed by satisfying constraints that are universal, i.e., valid for all electron densities. Gedanken densities are designed for the purpose of this construction, but need not be realistic. The uniform electron gas is an old gedanken density. Here, we propose a spherical two-electron gedanken density in which the dimensionless density gradient can be an arbitrary positive constant wherever the density is non-zero. The Lieb-Oxford lower bound on the exchange energy can be satisfied within a generalized gradient approximation (GGA) by bounding its enhancement factor or simplest GGA exchange-energy density. This enhancement-factor bound is well known to be sufficient, but our gedanken density shows that it is also necessary. The conventional exact exchange-energy density satisfies no such local bound, but energy densities are not unique, and the simplest GGA exchange-energy density is not an approximation to it. We further derive a strongly and optimally tightened bound on the exchange enhancement factor of a two-electron density, which is satisfied by the local density approximation but is violated by all published GGA's or meta-GGA’s. Finally, some consequences of the non-uniform density-scaling behavior for the asymptotics of the exchange enhancement factor of a GGA or meta-GGA are given.

  17. Supercooling and phase coexistence in cosmological phase transitions

    SciTech Connect

    Megevand, Ariel; Sanchez, Alejandro D.

    2008-03-15

    Cosmological phase transitions are predicted by particle physics models, and have a variety of important cosmological consequences, which depend strongly on the dynamics of the transition. In this work we investigate in detail the general features of the development of a first-order phase transition. We find thermodynamical constraints on some quantities that determine the dynamics, namely, the latent heat, the radiation energy density, and the false-vacuum energy density. Using a simple model with a Higgs field, we study numerically the amount and duration of supercooling and the subsequent reheating and phase coexistence. We analyze the dependence of the dynamics on the different parameters of the model, namely, the energy scale, the number of degrees of freedom, and the couplings of the scalar field with bosons and fermions. We also inspect the implications for the cosmological outcomes of the phase transition.

  18. Urban guideway transit workshop: Proceedings

    SciTech Connect

    Larsen, H. )

    1992-03-01

    On March 20--21, 1991, EPRI sponsored a workshop on urban guideway transit. The purpose of this workshop was to provide utility managers with increased knowledge about urban guideway transit options, public policy regarding transit, and the effect of transit options on utility operations. With this information utilities should be better prepared to make decisions about transit development in their service areas. The workshop also provided EPRI with ideas and information for developing an R D project plan for urban guideway transit.

  19. Stability, transition and turbulence

    NASA Technical Reports Server (NTRS)

    Hussaini, M. Y.

    1987-01-01

    A glimpse is provided of the research program in stability, transition, and turbulence based on numerical simulations. This program includes both the so-called abrupt and the restrained transition processes. Attention is confined to the prototype problems of channel flow and the parallel boundary layer in the former category and the Taylor-Couette flow in the latter category. It covers both incompressible flows and supersonic flows. Some representative results are presented.

  20. Stability, transition and turbulence

    NASA Technical Reports Server (NTRS)

    Hussaini, M. Y.

    1987-01-01

    A glimpse is provided of the research program in stability, transition and turbulence based on numerical simulations. This program includes both the so-called abrupt and the restrained transition processes. Attention is confined to the prototype problems of channel flow and the parallel boundary layer in the former category and the Taylor-Couette flow in the latter category. It covers both incompressible flows and supersonic flows. Some representative results are presented.

  1. Matter in transition

    DOE PAGES

    Anderson, Lara B.; Gray, James; Raghuram, Nikhil; Taylor, Washington

    2016-04-13

    In this study, we explore a novel type of transition in certain 6D and 4D quantum field theories, in which the matter content of the theory changes while the gauge group and other parts of the spectrum remain invariant. Such transitions can occur, for example, for SU(6) and SU(7) gauge groups, where matter fields in a three-index antisymmetric representation and the fundamental representation are exchanged in the transition for matter in the two-index antisymmetric representation. These matter transitions are realized by passing through superconformal theories at the transition point. We explore these transitions in dual F-theory and heterotic descriptions, wheremore » a number of novel features arise. For example, in the heterotic description the relevant 6D SU(7) theories are described by bundles on K3 surfaces where the geometry of the K3 is constrained in addition to the bundle structure. On the F-theory side, non-standard representations such as the three-index antisymmetric representation of SU(N) require Weierstrass models that cannot be realized from the standard SU(N) Tate form. We also briefly describe some other situations, with groups such as Sp(3), SO(12), and SU(3), where analogous matter transitions can occur between different representations. For SU(3), in particular, we find a matter transition between adjoint matter and matter in the symmetric representation, giving an explicit Weierstrass model for the F-theory description of the symmetric representation that complements another recent analogous construction.« less

  2. Density Gradients in Chemistry Teaching

    ERIC Educational Resources Information Center

    Miller, P. J.

    1972-01-01

    Outlines experiments in which a density gradient might be used to advantage. A density gradient consists of a column of liquid, the composition and density of which varies along its length. The procedure can be used in analysis of solutions and mixtures and in density measures of solids. (Author/TS)

  3. Electronic and nuclear flux densities in the H2 molecule

    NASA Astrophysics Data System (ADS)

    Hermann, G.; Paulus, B.; Pérez-Torres, J. F.; Pohl, V.

    2014-05-01

    We present a theoretical study of the electronic and nuclear flux densities of a vibrating H2 molecule after an electronic excitation by a short femtosecond laser pulse. The final state, a coherent superposition of the electronic ground state X1Σg+ and the electronic excited state B1Σu+, evolves freely and permits the partition of the electronic flux density into two competing fluxes: the adiabatic and the transition flux density. The nature of the two fluxes allows us to identify two alternating dynamics of the electronic motion, occurring on the attosecond and the femtosecond time scales. In contradistinction to the adiabatic electronic flux density, the transition electronic flux density shows a dependence on the carrier-envelope phase of the laser field, encoding information of the interaction of the electrons with the electric field. Furthermore, the nuclear flux density displays multiple reversals, a quantum effect recently discovered by Manz et al. [J. Manz, J. F. Pérez-Torres, and Y. Yang, Phys. Rev. Lett. 111, 153004 (2013), 10.1103/PhysRevLett.111.153004], calling for investigation of the electronic flux density.

  4. Electrically driven reversible insulator-metal phase transition in 1T-TaS2.

    PubMed

    Hollander, Matthew J; Liu, Yu; Lu, Wen-Jian; Li, Li-Jun; Sun, Yu-Ping; Robinson, Joshua A; Datta, Suman

    2015-03-11

    In this work, we demonstrate abrupt, reversible switching of resistance in 1T-TaS2 using dc and pulsed sources, corresponding to an insulator-metal transition between the insulating Mott and equilibrium metallic states. This transition occurs at a constant critical resistivity of 7 mohm-cm regardless of temperature or bias conditions and the transition time is significantly smaller than abrupt transitions by avalanche breakdown in other small gap Mott insulating materials. Furthermore, this critical resistivity corresponds to a carrier density of 4.5 × 10(19) cm(-3), which compares well with the critical carrier density for the commensurate to nearly commensurate charge density wave transition. These results suggest that the transition is facilitated by a carrier driven collapse of the Mott gap in 1T-TaS2, which results in fast (3 ns) switching.

  5. Electronic entanglement in late transition metal oxides.

    PubMed

    Thunström, Patrik; Di Marco, Igor; Eriksson, Olle

    2012-11-01

    We present a study of the entanglement in the electronic structure of the late transition metal monoxides--MnO, FeO, CoO, and NiO--obtained by means of density-functional theory in the local density approximation combined with dynamical mean-field theory. The impurity problem is solved through exact diagonalization, which grants full access to the thermally mixed many-body ground state density operator. The quality of the electronic structure is affirmed through a direct comparison between the calculated electronic excitation spectrum and photoemission experiments. Our treatment allows for a quantitative investigation of the entanglement in the electronic structure. Two main sources of entanglement are explicitly resolved through the use of a fidelity based geometrical entanglement measure, and additional information is gained from a complementary entropic entanglement measure. We show that the interplay of crystal field effects and Coulomb interaction causes the entanglement in CoO to take a particularly intricate form.

  6. Models of transition regions in hybrid stars

    NASA Technical Reports Server (NTRS)

    Brosius, J. W.; Mullan, D. J.

    1986-01-01

    Models for the transition regions of six hybrid stars, four bright giants and two supergiants, are calculated. The models include mass loss and prescribe Alfven waves as the source of mechanical energy. The momentum and energy deposition rates required at each level of the atmosphere are evaluated. The final models for all six stars have mass loss rates lying below the current VLA upper limits by factors of two to ten, and have densities which agree with those derived by density-sensitive line ratios. The density vs. temperature structure in Alpha TrA agree well with that derived by Hartmann et al. (1985). Wave amplitudes and magnetic field strengths are derived as functions of height, and the amplitudes are found to agree well with the observed line widths in Alpha TrA.

  7. Shock-wave-based density down ramp for electron injection

    NASA Astrophysics Data System (ADS)

    Wang, Chunmei; Li, Ji; Sun, Jun; Luo, Xisheng

    2012-02-01

    We demonstrate a sharp density transition for electron injection in laser wakefield acceleration through numerical study. This density transition is generated by a detached shock wave induced by a cylinder inserted into a supersonic helium gas flow. In a Mach 1.5 flow, the scale length of the density transition Lgrad can approximately equal to plasma wavelength λp at the shock front, and can be further reduced with an increase of the flow Mach number. A density down ramp with Lgrad≥λp can reduce the phase velocity of the wakefield and lower the energy threshold for the electrons to be trapped. Moreover, the quality of the accelerated beam may be greatly improved by precisely controlling of Lgrad to be one λp. For an even sharper density down ramp with Lgrad≪λp, the oscillating electrons in the plasma wave will up shift their phase when crossing the ramp, therefore a fraction of the electrons are injected into the accelerating field. For this injection mechanism, there is no threshold requirement for the pump laser intensity to reach wave breaking, which is a big advantage as compared with other injection mechanisms.

  8. Transition-Metal-Free Biomolecule-Based Flexible Asymmetric Supercapacitors.

    PubMed

    Yang, Yun; Wang, Hua; Hao, Rui; Guo, Lin

    2016-09-01

    A transition-metal-free asymmetric supercapacitor (ASC) is successfully fabricated based on an earth-abundant biomass derived redox-active biomolecule, named lawsone. Such an ASC exhibits comparable or even higher energy densities than most of the recently reported transition-metal-based ASCs, and this green ASC generation from renewable resources is promising for addressing current issues of electronic hazard processing, high cost, and unsustainability. PMID:26890876

  9. Energy level transitions of gas in a 2D nanopore

    SciTech Connect

    Grinyaev, Yurii V.; Chertova, Nadezhda V.; Psakhie, Sergei G.

    2015-10-27

    An analytical study of gas behavior in a 2D nanopore was performed. It is shown that the temperature dependence of gas energy can be stepwise due to transitions from one size-quantized subband to another. Taking into account quantum size effects results in energy level transitions governed by the nanopore size, temperature and gas density. This effect leads to an abrupt change of gas heat capacity in the nanopore at the above varying system parameters.

  10. Is it possible to deduce the ground state OH density from relative optical emission intensities of the OH(A 2Σ+-X 2Πi) transition in atmospheric pressure non-equilibrium plasmas?—An analysis of self-absorption

    NASA Astrophysics Data System (ADS)

    Du, Yanjun; Peng, Zhimin; Ding, Yanjun; Sadeghi, Nader; Bruggeman, Peter J.

    2016-08-01

    The measurement of absolute densities of reactive species and radicals such as OH is of growing interest for many plasma applications. In this paper, we extend the use of a self-absorption model for atomic emission spectroscopy to molecular emission spectroscopy. The proposed analysis of self-absorbed molecular emission spectra is a simple and inexpensive method to determine OH(X) densities and rotational temperatures compared to laser induced fluorescence. We compare the recorded absolute OH density in a non-equilibrium diffuse atmospheric-pressure RF glow discharge by this method with broadband UV absorption considering a number of rotational lines with J‧  ⩽  6.5, the detection limit of the line integrated OH(X) density with this method is of the order of 2  ×  1019 m‑2. The accuracy of the density is sensitive to the rotational temperature of the OH(A) state and the non-equilibrium rotational population distribution.

  11. Is it possible to deduce the ground state OH density from relative optical emission intensities of the OH(A 2Σ+-X 2Πi) transition in atmospheric pressure non-equilibrium plasmas?—An analysis of self-absorption

    NASA Astrophysics Data System (ADS)

    Du, Yanjun; Peng, Zhimin; Ding, Yanjun; Sadeghi, Nader; Bruggeman, Peter J.

    2016-08-01

    The measurement of absolute densities of reactive species and radicals such as OH is of growing interest for many plasma applications. In this paper, we extend the use of a self-absorption model for atomic emission spectroscopy to molecular emission spectroscopy. The proposed analysis of self-absorbed molecular emission spectra is a simple and inexpensive method to determine OH(X) densities and rotational temperatures compared to laser induced fluorescence. We compare the recorded absolute OH density in a non-equilibrium diffuse atmospheric-pressure RF glow discharge by this method with broadband UV absorption considering a number of rotational lines with J‧  ⩽  6.5, the detection limit of the line integrated OH(X) density with this method is of the order of 2  ×  1019 m-2. The accuracy of the density is sensitive to the rotational temperature of the OH(A) state and the non-equilibrium rotational population distribution.

  12. Electronic coupling calculations with transition charges, dipoles, and quadrupoles derived from electrostatic potential fitting

    SciTech Connect

    Fujimoto, Kazuhiro J.

    2014-12-07

    A transition charge, dipole, and quadrupole from electrostatic potential (TrESP-CDQ) method for electronic coupling calculations is proposed. The TrESP method is based on the classical description of electronic Coulomb interaction between transition densities for individual molecules. In the original TrESP method, only the transition charge interactions were considered as the electronic coupling. In the present study, the TrESP method is extended to include the contributions from the transition dipoles and quadrupoles as well as the transition charges. Hence, the self-consistent transition density is employed in the ESP fitting procedure. To check the accuracy of the present approach, several test calculations are performed to a helium dimer, a methane dimer, and an ethylene dimer. As a result, the TrESP-CDQ method gives a much improved description of the electronic coupling, compared with the original TrESP method. The calculated results also show that the self-consistent treatment to the transition densities contributes significantly to the accuracy of the electronic coupling calculations. Based on the successful description of the electronic coupling, the contributions to the electronic coupling are also analyzed. This analysis clearly shows a negligible contribution of the transition charge interaction to the electronic coupling. Hence, the distribution of the transition density is found to strongly influence the magnitudes of the transition charges, dipoles, and quadrupoles. The present approach is useful for analyzing and understanding the mechanism of excitation-energy transfer.

  13. High Energy Density Capacitors

    SciTech Connect

    2010-07-01

    BEEST Project: Recapping is developing a capacitor that could rival the energy storage potential and price of today’s best EV batteries. When power is needed, the capacitor rapidly releases its stored energy, similar to lightning being discharged from a cloud. Capacitors are an ideal substitute for batteries if their energy storage capacity can be improved. Recapping is addressing storage capacity by experimenting with the material that separates the positive and negative electrodes of its capacitors. These separators could significantly improve the energy density of electrochemical devices.

  14. Liquid-Liquid phase transition in a single component system

    NASA Astrophysics Data System (ADS)

    Franzese, Giancarlo; Skibinsky, Anna; Buldyrev, Sergey; Stanley, H. Eugene

    2001-06-01

    Recent experimental results indicate that phosphorus, a single-component system, can have a high-density liquid (HDL) and a low-density liquid (LDL) phase. A first-order LDL-HDL transition line ending in a critical point is consistent with experimental data and Molecular Dynamics (MD) simulations for a variety of single-component systems such as water, silica and carbon, but a coherent and general interpretation of the LDL-HDL transition is lacking. By means of MD, we show that the LDL-HDL transition can be directly related to an interaction potential with an attractive part and with not one but `two' preferred short-range repulsive distances. This kind of interaction is common to other single-component materials in the liquid state, in particular liquid metals. For the fisrt time, we show that the LDL-HDL transition can occur in systems with no density anomaly, opening an experimental challenge to uncover a liquid-liquid transition in systems like liquid metals, regardless of the presence of the density anomaly.

  15. ON THE ORIGIN OF THE HIGH COLUMN DENSITY TURNOVER IN THE H I COLUMN DENSITY DISTRIBUTION

    SciTech Connect

    Erkal, Denis; Gnedin, Nickolay Y.; Kravtsov, Andrey V.

    2012-12-10

    We study the high column density regime of the H I column density distribution function and argue that there are two distinct features: a turnover at N{sub H{sub I}} Almost-Equal-To 10{sup 21} cm{sup -2}, which is present at both z = 0 and z Almost-Equal-To 3, and a lack of systems above N{sub H{sub I}} Almost-Equal-To 10{sup 22} cm{sup -2} at z = 0. Using observations of the column density distribution, we argue that the H I-H{sub 2} transition does not cause the turnover at N{sub H{sub I}} Almost-Equal-To 10{sup 21} cm{sup -2} but can plausibly explain the turnover at N{sub H{sub I}} {approx}> 10{sup 22} cm{sup -2}. We compute the H I column density distribution of individual galaxies in the THINGS sample and show that the turnover column density depends only weakly on metallicity. Furthermore, we show that the column density distribution of galaxies, corrected for inclination, is insensitive to the resolution of the H I map or to averaging in radial shells. Our results indicate that the similarity of H I column density distributions at z = 3 and 0 is due to the similarity of the maximum H I surface densities of high-z and low-z disks, set presumably by universal processes that shape properties of the gaseous disks of galaxies. Using fully cosmological simulations, we explore other candidate physical mechanisms that could produce a turnover in the column density distribution. We show that while turbulence within giant molecular clouds cannot affect the damped Ly{alpha} column density distribution, stellar feedback can affect it significantly if the feedback is sufficiently effective in removing gas from the central 2-3 kpc of high-redshift galaxies. Finally, we argue that it is meaningful to compare column densities averaged over {approx} kpc scales with those estimated from quasar spectra that probe sub-pc scales due to the steep power spectrum of H I column density fluctuations observed in nearby galaxies.

  16. The Color of High Energy Density Gold

    NASA Astrophysics Data System (ADS)

    Ping, Y.; Widmann, K.

    2005-07-01

    The study of non-equilibrium phase transitions is a rapidly developing field. Non-thermal melting has been observed in femtosecond laser heated semiconductors such as silicon. This is thought to result from the excitation of valence electrons to the conduction band, giving rise to anti-bonding states. In metals, the process of melting under ultrafast laser excitation is not clearly understood. In our experiment, we measure the broadband (400-800nm) optical reflectivity and transmissivity of freestanding, 30nm-thick gold foils heated with 150fs, 400nm laser light. Prior to laser excitation the sample shows strong reflectivity for wavelengths above 500nm. This is due to interband (d to s/p) transitions, thus giving gold its characteristic color. The reflectivity and transmissivity spectra of the heated sample (hence the color of gold) change substantially with laser excitation energy densities. Such spectral signatures offer a new means of probing electronic and structure behaviors associated with non-equilibrium phase transitions. *Work performed under the auspices of the U.S. Department of Energy by the University of California LLNL under contract #W- 7405-ENG-48. This research was also supported by NSERC, Canada.

  17. Venus Transit 2004

    NASA Astrophysics Data System (ADS)

    Mayo, L. A.; Odenwald, S. F.

    2002-09-01

    December 6th, 1882 was the last transit of the planet Venus across the disk of the sun. It was heralded as an event of immense interest and importance to the astronomical community as well as the public at large. There have been only six such occurrences since Galileo first trained his telescope on the heavens in 1609 and on Venus in 1610 where he concluded that Venus had phases like the moon and appeared to get larger and smaller over time. Many historians consider this the final nail in the coffin of the Ptolemaic, Earth centered solar system. In addition, each transit has provided unique opportunities for discovery such as measurement and refinement of the astronomical unit, calculation of longitudes on the earth, and detection of Venus' atmosphere. The NASA Sun Earth Connection Education Forum in partnership with the Solar System Exploration Forum, DPS, and a number of NASA space missions is developing plans for an international education program centered around the June 8, 2004 Venus transit. The transit will be visible in its entirety from Europe and partially from the East Coast of the United States. We will use a series of robotic observatories including the Telescopes In Education network distributed in latitude to provide observations of the transit that will allow middle and high school students to calculate the A.U. through application of parallax. We will also use Venus transit as a probe of episodes in American history (e.g. 1769: revolutionary era, 1882: post civil war era, and 2004: modern era). Museums and planetariums in the US and Europe will offer real time viewing of the transit and conduct educational programs through professional development seminars, public lectures, and planetarium shows. We are interested in soliciting advice from the research community to coordinate professional research interests with this program.

  18. Non-equilibrium quantum phase transition via entanglement decoherence dynamics

    NASA Astrophysics Data System (ADS)

    Lin, Yu-Chen; Yang, Pei-Yun; Zhang, Wei-Min

    2016-10-01

    We investigate the decoherence dynamics of continuous variable entanglement as the system-environment coupling strength varies from the weak-coupling to the strong-coupling regimes. Due to the existence of localized modes in the strong-coupling regime, the system cannot approach equilibrium with its environment, which induces a nonequilibrium quantum phase transition. We analytically solve the entanglement decoherence dynamics for an arbitrary spectral density. The nonequilibrium quantum phase transition is demonstrated as the system-environment coupling strength varies for all the Ohmic-type spectral densities. The 3-D entanglement quantum phase diagram is obtained.

  19. Non-equilibrium quantum phase transition via entanglement decoherence dynamics

    PubMed Central

    Lin, Yu-Chen; Yang, Pei-Yun; Zhang, Wei-Min

    2016-01-01

    We investigate the decoherence dynamics of continuous variable entanglement as the system-environment coupling strength varies from the weak-coupling to the strong-coupling regimes. Due to the existence of localized modes in the strong-coupling regime, the system cannot approach equilibrium with its environment, which induces a nonequilibrium quantum phase transition. We analytically solve the entanglement decoherence dynamics for an arbitrary spectral density. The nonequilibrium quantum phase transition is demonstrated as the system-environment coupling strength varies for all the Ohmic-type spectral densities. The 3-D entanglement quantum phase diagram is obtained. PMID:27713556

  20. Background field functional renormalization group for absorbing state phase transitions.

    PubMed

    Buchhold, Michael; Diehl, Sebastian

    2016-07-01

    We present a functional renormalization group approach for the active to inactive phase transition in directed percolation-type systems, in which the transition is approached from the active, finite density phase. By expanding the effective potential for the density field around its minimum, we obtain a background field action functional, which serves as a starting point for the functional renormalization group approach. Due to the presence of the background field, the corresponding nonperturbative flow equations yield remarkably good estimates for the critical exponents of the directed percolation universality class, even in low dimensions. PMID:27575107

  1. Background field functional renormalization group for absorbing state phase transitions

    NASA Astrophysics Data System (ADS)

    Buchhold, Michael; Diehl, Sebastian

    2016-07-01

    We present a functional renormalization group approach for the active to inactive phase transition in directed percolation-type systems, in which the transition is approached from the active, finite density phase. By expanding the effective potential for the density field around its minimum, we obtain a background field action functional, which serves as a starting point for the functional renormalization group approach. Due to the presence of the background field, the corresponding nonperturbative flow equations yield remarkably good estimates for the critical exponents of the directed percolation universality class, even in low dimensions.

  2. Preparation of Avocado Mitochondria Using Self-Generated Percoll Density Gradients and Changes in Buoyant Density during Ripening.

    PubMed

    Moreau, F; Romani, R

    1982-11-01

    Mitochondria from avocado (Persea americana Mill, var. Fuerte and Hass) can be rapidly prepared at every stage of ripening using differential centrifugation and self-generated Percoll gradients. The procedure results in improved oxidative and phosphorylative properties, especially for mitochondria isolated from preclimacteric fruits.A gradual change in the buoyant density of avocado mitochondria takes place during ripening. Climacteric and postclimacteric avocado mitochondria have the same buoyant density as other plant mitochondria (potato, cauliflower), whereas mitochondria from preclimacteric fruit have a lower density. The transition in buoyant density occurs during the climacteric rise, and two populations of intact mitochondria (p = 1.060 and p = 1.075) can be separated at this stage. Evidence indicates that the difference in mitochondrial buoyant density between preclimacteric and postclimacteric mitochondria is likely due to interactions with soluble cytosolic components.

  3. Change in volume magnetic susceptibility at the phase transition of dipalmitoylphosphatidylcholine.

    PubMed Central

    Kunze, R K; Ho, J T; Day, E P

    1980-01-01

    We have observed a change at 41 degrees C in the relative volume magnetic susceptibility of an aqueous dispersion containing 13 wt% multilamellar dipalmitoylphosphatidylcholine (DPPC) vesicles. The magnitude of the change is consistent with the known density change of the phospholipid bilayer and the assumption that the mass susceptibility of the system is constant through the transition. The superconducting susceptometer used in this study of the sharp transition of DPPC will be able to detect 1% changes in bilayer density for 10 wt% dispersions even when the transition temperature and transition width of phospholipid vesicle under various experimental conditions. PMID:6894874

  4. Uniform electron gas for transition metals: Input parameters

    SciTech Connect

    Rose, J.H. ); Shore, H.B. )

    1993-12-15

    Input parameters are reported for the theory of ideal metals, a uniform electron-gas model of the elemental transition metals. These input parameters, the electron density, and the bonding valence,'' have been given previously for the 3[ital d] and 4[ital d] series of transition metals. Here, we extend our work based on recent calculations of Sigalas [ital et] [ital al]. [Phys. Rev. B 45, 5777 (1992)] to include the 5[ital d] series. We have also calculated the cohesive energies of the 5[ital d] transition metals using the theory of ideal metals with these parameters. The calculations agree with experiment to within [plus minus]25%.

  5. Topology-driven magnetic quantum phase transition in topological insulators.

    PubMed

    Zhang, Jinsong; Chang, Cui-Zu; Tang, Peizhe; Zhang, Zuocheng; Feng, Xiao; Li, Kang; Wang, Li-Li; Chen, Xi; Liu, Chaoxing; Duan, Wenhui; He, Ke; Xue, Qi-Kun; Ma, Xucun; Wang, Yayu

    2013-03-29

    The breaking of time reversal symmetry in topological insulators may create previously unknown quantum effects. We observed a magnetic quantum phase transition in Cr-doped Bi2(SexTe1-x)3 topological insulator films grown by means of molecular beam epitaxy. Across the critical point, a topological quantum phase transition is revealed through both angle-resolved photoemission measurements and density functional theory calculations. We present strong evidence that the bulk band topology is the fundamental driving force for the magnetic quantum phase transition. The tunable topological and magnetic properties in this system are well suited for realizing the exotic topological quantum phenomena in magnetic topological insulators.

  6. Examining hydrogen transitions.

    SciTech Connect

    Plotkin, S. E.; Energy Systems

    2007-03-01

    This report describes the results of an effort to identify key analytic issues associated with modeling a transition to hydrogen as a fuel for light duty vehicles, and using insights gained from this effort to suggest ways to improve ongoing modeling efforts. The study reported on here examined multiple hydrogen scenarios reported in the literature, identified modeling issues associated with those scenario analyses, and examined three DOE-sponsored hydrogen transition models in the context of those modeling issues. The three hydrogen transition models are HyTrans (contractor: Oak Ridge National Laboratory), MARKAL/DOE* (Brookhaven National Laboratory), and NEMS-H2 (OnLocation, Inc). The goals of these models are (1) to help DOE improve its R&D effort by identifying key technology and other roadblocks to a transition and testing its technical program goals to determine whether they are likely to lead to the market success of hydrogen technologies, (2) to evaluate alternative policies to promote a transition, and (3) to estimate the costs and benefits of alternative pathways to hydrogen development.

  7. The quark-hadron transition in cosmology and astrophysics.

    PubMed

    Olive, K A

    1991-03-01

    A transition from normal hadronic matter (such as protons and neutrons) to quark-gluon matter is expected at both high temperatures and densities. In physical situations, this transition may occur in heavy ion collisions, the early universe, and in the cores of neutron stars. Astrophysics and cosmology can be greatly affected by such a phase transition. With regard to the early universe, big bang nucleosynthesis, the theory describing the primordial origin of the light elements, can be affected by inhomogeneities produced during the transition. A transition to quark matter in the interior by neutron stars further enhances our uncertainties regarding the equation of state of dense nuclear matter and neutron star properties such as the maximum mass and rotation frequencies.

  8. The electroweak phase transition in the Inert Doublet Model

    SciTech Connect

    Blinov, Nikita; Profumo, Stefano; Stefaniak, Tim

    2015-07-21

    We study the strength of a first-order electroweak phase transition in the Inert Doublet Model (IDM), where particle dark matter (DM) is comprised of the lightest neutral inert Higgs boson. We improve over previous studies in the description and treatment of the finite-temperature effective potential and of the electroweak phase transition. We focus on a set of benchmark models inspired by the key mechanisms in the IDM leading to a viable dark matter particle candidate, and illustrate how to enhance the strength of the electroweak phase transition by adjusting the masses of the yet undiscovered IDM Higgs states. We argue that across a variety of DM masses, obtaining a strong enough first-order phase transition is a generic possibility in the IDM. We find that due to direct dark matter searches and collider constraints, a sufficiently strong transition and a thermal relic density matching the universal DM abundance is possible only in the Higgs funnel regime.

  9. First-order phase transitions in the real microcanonical ensemble

    NASA Astrophysics Data System (ADS)

    Schierz, Philipp; Zierenberg, Johannes; Janke, Wolfhard

    2016-08-01

    We present a simulation and data analysis technique to investigate first-order phase transitions and the associated transition barriers. The simulation technique is based on the real microcanonical ensemble where the sum of kinetic and potential energy is kept constant. The method is tested for the droplet condensation-evaporation transition in a Lennard-Jones system with up to 2048 particles at fixed density, using simple Metropolis-like sampling combined with a replica-exchange scheme. Our investigation of the microcanonical ensemble properties reveals that the associated transition barrier is significantly lower than in the canonical counterpart. Along the line of investigating the microcanonical ensemble behavior, we develop a framework for general ensemble evaluations. This framework is based on a clear separation between system-related and ensemble-related properties, which can be exploited to specifically tailor artificial ensembles suitable for first-order phase transitions.

  10. The Evolution of Transition Region Loops Using IRIS and AIA

    NASA Technical Reports Server (NTRS)

    Winebarger, Amy R.; DePontieu, Bart

    2014-01-01

    Over the past 50 years, the model for the structure of the solar transition region has evolved from a simple transition layer between the cooler chromosphere to the hotter corona to a complex and diverse region that is dominated by complete loops that never reach coronal temperatures. The IRIS slitjaw images show many complete transition region loops. Several of the "coronal" channels in the SDO AIA instrument include contributions from weak transition region lines. In this work, we combine slitjaw images from IRIS with these channels to determine the evolution of the loops. We develop a simple model for the temperature and density evolution of the loops that can explain the simultaneous observations. Finally, we estimate the percentage of AIA emission that originates in the transition region.

  11. The quark-hadron transition in cosmology and astrophysics.

    PubMed

    Olive, K A

    1991-03-01

    A transition from normal hadronic matter (such as protons and neutrons) to quark-gluon matter is expected at both high temperatures and densities. In physical situations, this transition may occur in heavy ion collisions, the early universe, and in the cores of neutron stars. Astrophysics and cosmology can be greatly affected by such a phase transition. With regard to the early universe, big bang nucleosynthesis, the theory describing the primordial origin of the light elements, can be affected by inhomogeneities produced during the transition. A transition to quark matter in the interior by neutron stars further enhances our uncertainties regarding the equation of state of dense nuclear matter and neutron star properties such as the maximum mass and rotation frequencies. PMID:17799279

  12. First-order phase transitions in the real microcanonical ensemble.

    PubMed

    Schierz, Philipp; Zierenberg, Johannes; Janke, Wolfhard

    2016-08-01

    We present a simulation and data analysis technique to investigate first-order phase transitions and the associated transition barriers. The simulation technique is based on the real microcanonical ensemble where the sum of kinetic and potential energy is kept constant. The method is tested for the droplet condensation-evaporation transition in a Lennard-Jones system with up to 2048 particles at fixed density, using simple Metropolis-like sampling combined with a replica-exchange scheme. Our investigation of the microcanonical ensemble properties reveals that the associated transition barrier is significantly lower than in the canonical counterpart. Along the line of investigating the microcanonical ensemble behavior, we develop a framework for general ensemble evaluations. This framework is based on a clear separation between system-related and ensemble-related properties, which can be exploited to specifically tailor artificial ensembles suitable for first-order phase transitions. PMID:27627238

  13. Transition from School to Work.

    ERIC Educational Resources Information Center

    Milner, Eileen R.

    1995-01-01

    This brief informational flyer presents practical information on the transition from school to work for students who are deaf-blind or have other severe disabilities. After defining transition, the flyer offers guidelines on: the age at which transition services should be started, areas that should be considered in a coordinated transition plan,…

  14. Scaling and universality in glass transition.

    PubMed

    de Candia, Antonio; Fierro, Annalisa; Coniglio, Antonio

    2016-01-01

    Kinetic facilitated models and the Mode Coupling Theory (MCT) model B are within those systems known to exhibit a discontinuous dynamical transition with a two step relaxation. We consider a general scaling approach, within mean field theory, for such systems by considering the behavior of the density correlator 〈q(t)〉 and the dynamical susceptibility 〈q(2)(t)〉 - 〈q(t)〉(2). Focusing on the Fredrickson and Andersen (FA) facilitated spin model on the Bethe lattice, we extend a cluster approach that was previously developed for continuous glass transitions by Arenzon et al. (Phys. Rev. E 90, 020301(R) (2014)) to describe the decay to the plateau, and consider a damage spreading mechanism to describe the departure from the plateau. We predict scaling laws, which relate dynamical exponents to the static exponents of mean field bootstrap percolation. The dynamical behavior and the scaling laws for both density correlator and dynamical susceptibility coincide with those predicted by MCT. These results explain the origin of scaling laws and the universal behavior associated with the glass transition in mean field, which is characterized by the divergence of the static length of the bootstrap percolation model with an upper critical dimension dc = 8. PMID:27221056

  15. Scaling and universality in glass transition

    NASA Astrophysics Data System (ADS)

    de Candia, Antonio; Fierro, Annalisa; Coniglio, Antonio

    2016-05-01

    Kinetic facilitated models and the Mode Coupling Theory (MCT) model B are within those systems known to exhibit a discontinuous dynamical transition with a two step relaxation. We consider a general scaling approach, within mean field theory, for such systems by considering the behavior of the density correlator and the dynamical susceptibility  - 2. Focusing on the Fredrickson and Andersen (FA) facilitated spin model on the Bethe lattice, we extend a cluster approach that was previously developed for continuous glass transitions by Arenzon et al. (Phys. Rev. E 90, 020301(R) (2014)) to describe the decay to the plateau, and consider a damage spreading mechanism to describe the departure from the plateau. We predict scaling laws, which relate dynamical exponents to the static exponents of mean field bootstrap percolation. The dynamical behavior and the scaling laws for both density correlator and dynamical susceptibility coincide with those predicted by MCT. These results explain the origin of scaling laws and the universal behavior associated with the glass transition in mean field, which is characterized by the divergence of the static length of the bootstrap percolation model with an upper critical dimension dc = 8.

  16. Scaling and universality in glass transition

    PubMed Central

    de Candia, Antonio; Fierro, Annalisa; Coniglio, Antonio

    2016-01-01

    Kinetic facilitated models and the Mode Coupling Theory (MCT) model B are within those systems known to exhibit a discontinuous dynamical transition with a two step relaxation. We consider a general scaling approach, within mean field theory, for such systems by considering the behavior of the density correlator 〈q(t)〉 and the dynamical susceptibility 〈q2(t)〉 − 〈q(t)〉2. Focusing on the Fredrickson and Andersen (FA) facilitated spin model on the Bethe lattice, we extend a cluster approach that was previously developed for continuous glass transitions by Arenzon et al. (Phys. Rev. E 90, 020301(R) (2014)) to describe the decay to the plateau, and consider a damage spreading mechanism to describe the departure from the plateau. We predict scaling laws, which relate dynamical exponents to the static exponents of mean field bootstrap percolation. The dynamical behavior and the scaling laws for both density correlator and dynamical susceptibility coincide with those predicted by MCT. These results explain the origin of scaling laws and the universal behavior associated with the glass transition in mean field, which is characterized by the divergence of the static length of the bootstrap percolation model with an upper critical dimension dc = 8. PMID:27221056

  17. Navajo childbirth in transition.

    PubMed

    Waxman, A G

    1990-03-01

    For the Navajo Indians, the transition from home-centered childbearing practices based on religious ritual to biomedically directed childbirth in hospitals was completed over a relatively short time in the middle decades of this century. For Anglo-American society, the acceptance of medically oriented childbirth occurred during an equally short period earlier in the century. The transition was driven for both by many common factors. For Navajo women it was additionally influenced by the social and economic changes that affected the Reservation following the beginning of the Second World War. This paper examines the changes in Navajo childbearing practices and, for comparison, those of the dominant American society. It reviews factors that permitted the acceptance of biomedical childbirth by Navajo women and explores the health implications of the transition. PMID:2233169

  18. Critical transition in the constrained traveling salesman problem

    NASA Astrophysics Data System (ADS)

    Andrecut, M.; Ali, M. K.

    2001-04-01

    We investigate the finite size scaling of the mean optimal tour length as a function of density of obstacles in a constrained variant of the traveling salesman problem (TSP). The computational experience pointed out a critical transition (at ρc~85%) in the dependence between the excess of the mean optimal tour length over the Held-Karp lower bound and the density of obstacles.

  19. Generating random density matrices

    NASA Astrophysics Data System (ADS)

    Życzkowski, Karol; Penson, Karol A.; Nechita, Ion; Collins, Benoît

    2011-06-01

    We study various methods to generate ensembles of random density matrices of a fixed size N, obtained by partial trace of pure states on composite systems. Structured ensembles of random pure states, invariant with respect to local unitary transformations are introduced. To analyze statistical properties of quantum entanglement in bi-partite systems we analyze the distribution of Schmidt coefficients of random pure states. Such a distribution is derived in the case of a superposition of k random maximally entangled states. For another ensemble, obtained by performing selective measurements in a maximally entangled basis on a multi-partite system, we show that this distribution is given by the Fuss-Catalan law and find the average entanglement entropy. A more general class of structured ensembles proposed, containing also the case of Bures, forms an extension of the standard ensemble of structureless random pure states, described asymptotically, as N → ∞, by the Marchenko-Pastur distribution.

  20. Low density microcellular foams

    DOEpatents

    LeMay, J.D.

    1991-11-19

    Disclosed is a process of producing microcellular foam which comprises the steps of: (a) selecting a multifunctional epoxy oligomer resin; (b) mixing said epoxy resin with a non-reactive diluent to form a resin-diluent mixture; (c) forming a diluent containing cross-linked epoxy gel from said resin-diluent mixture; (d) replacing said diluent with a solvent therefore; (e) replacing said solvent with liquid carbon dioxide; and (f) vaporizing off said liquid carbon dioxide under supercritical conditions, whereby a foam having a density in the range of 35-150 mg/cc and cell diameters less than about 1 [mu]m is produced. Also disclosed are the foams produced by the process. 8 figures.

  1. Low density microcellular foams

    DOEpatents

    LeMay, James D.

    1991-01-01

    Disclosed is a process of producing microcellular foam which comprises the steps of: (a) selecting a multifunctional epoxy oligomer resin; (b) mixing said epoxy resin with a non-reactive diluent to form a resin-diluent mixture; (c) forming a diluent containing cross-linked epoxy gel from said resin-diluent mixture; (d) replacing said diluent with a solvent therefore; (e) replacing said solvent with liquid carbon dioxide; and (f) vaporizing off said liquid carbon dioxide under supercritical conditions, whereby a foam having a density in the range of 35-150 mg/cc and cell diameters less than about 1 .mu.m is produced. Also disclosed are the foams produced by the process.

  2. Low density microcellular foams

    DOEpatents

    LeMay, James D.

    1992-01-01

    Disclosed is a process of producing microcellular from which comprises the steps of: (a) selecting a multifunctional epoxy oligomer resin; (b) mixing said epoxy resin with a non-reactive diluent to form a resin-diluent mixture; (c) forming a diluent containing cross-linked epoxy gel from said resin-diluent mixture; (d) replacing said diluent with a solvent therefore; (e) replacing said solvent with liquid carbon dioxide; and (f) vaporizing off said liquid carbon dioxide under supercritical conditions, whereby a foam having a density in the range of 35-150 mg/cc and cell diameters less than about 1 .mu.m is produced. Also disclosed are the foams produced by the process.

  3. Variable-Density Tunnel

    NASA Technical Reports Server (NTRS)

    1921-01-01

    The outside pressure shell for the Variable-Density Tunnel (VDT). The shell, or 'tank' as it was called, was built in the Newport News Shipyard and traveled by barge to Langley. The tank could withstand a working pressure of 21 atmospheres. Elton Miller described it in NACA TR No. 227 (pp. 411-412): 'It is built of steel plates lapped and riveted according to the usual practice in steam boiler construction, although, because of the size of the tank and the high working pressure, the construction is unusually heavy. There is a cylindrical body portion of 2-1/8 inch (53.98 millimeters) steel plate with hemispherical ends 1-1/4 inches (31.75 millimeters) in thickness.'

  4. Interstellar Electron Density Spectra

    NASA Astrophysics Data System (ADS)

    Lambert, Hendrick Clark

    This study concerns the investigation of the form of the wavenumber spectrum of the Galactic electron density fluctuations through an examination of the scattering of the radio pulses emitted by pulsars as they propagate through the diffuse ionized interstellar gas. A widely used model for the electron density spectrum is based on the simple power-law: Pne(q)∝ q-β, where β = 11/3 is usually assumed, corresponding to Kolmogorov's turbulence spectrum. The simple Kolmogorov model provides satisfactory agreement for observations along many lines of sight; however, major inconsistencies remain. The inconsistencies suggest that an increase in the ratio of the power between the high (10-8[ m]-1≤ q<=10-7[ m]-1) and low (10-13[ m]-1≤ q<=10-12[ m]-1) wavenumbers is needed. This enhancement in the ratio can in turn be achieved by either including an inner scale, corresponding to a dissipation scale for the turbulent cascade, in the Kolmogorov spectrum or by considering steeper spectra. Spectra with spectral exponents β > 4 have been in general rejected based on observations of pulsar refractive scintillations. The special case of β = 4 has been given little attention and is analyzed in detail. Physically, this 'β = 4' model corresponds to the random distribution, both in location and orientation, of discrete objects with relatively sharp boundaries across the line of sight. An outer scale is included in the model to account for the average size of such objects. We compare the predictions of the inner-scale and β = 4 models both with published observations and observations we made as part of this investigation. We conclude that the form of the wavenumber spectrum is dependent on the line of sight. We propose a composite spectrum featuring a uniform background turbulence in presence of randomly distributed discrete objects, as modeled by the β = model.

  5. Low density microcellular foams

    DOEpatents

    Aubert, J.H.; Clough, R.L.; Curro, J.G.; Quintana, C.A.; Russick, E.M.; Shaw, M.T.

    1985-10-02

    Low density, microporous polymer foams are provided by a process which comprises forming a solution of polymer and a suitable solvent followed by rapid cooling of the solution to form a phase-separated system and freeze the phase-separated system. The phase-separated system comprises a polymer phase and a solvent phase, each of which is substantially continuous within the other. The morphology of the polymer phase prior to and subsequent to freezing determine the morphology of the resultant foam. Both isotropic and anisotropic foams can be produced. If isotropic foams are produced, the polymer and solvent are tailored such that the solution spontaneously phase-separates prior to the point at which any component freezes. The morphology of the resultant polymer phase determines the morphology of the reusltant foam and the morphology of the polymer phase is retained by cooling the system at a rate sufficient to freeze one or both components of the system before a change in morphology can occur. Anisotropic foams are produced by forming a solution of polymer and solvent that will not phase separate prior to freezing of one or both components of the solution. In such a process, the solvent typically freezes before phase separation occurs. The morphology of the resultant frozen two-phase system determines the morphology of the resultant foam. The process involves subjecting the solution to essentially one-dimensional cooling. Foams having a density of less than 0.1 g/cc and a uniform cell size of less than 10 ..mu..m and a volume such that the foams have a length greater than 1 cm are provided.

  6. Low density microcellular foams

    DOEpatents

    Aubert, James H.; Clough, Roger L.; Curro, John G.; Quintana, Carlos A.; Russick, Edward M.; Shaw, Montgomery T.

    1987-01-01

    Low density, microporous polymer foams are provided by a process which comprises forming a solution of polymer and a suitable solvent followed by rapid cooling of the solution to form a phase-separated system and freeze the phase-separated system. The phase-separated system comprises a polymer phase and a solvent phase, each of which is substantially continuous within the other. The morphology of the polymer phase prior to and subsequent to freezing determine the morphology of the resultant foam. Both isotropic and anisotropic foams can be produced. If isotropic foams are produced, the polymer and solvent are tailored such that the solution spontaneously phase-separates prior to the point at which any component freezes. The morphology of the resultant polymer phase determines the morphology of the resultant foam and the morphology of the polymer phase is retained by cooling the system at a rate sufficient to freeze one or both components of the system before a change in morphology can occur. Anisotropic foams are produced by forming a solution of polymer and solvent that will not phase separate prior to freezing of one or both components of the solution. In such a process, the solvent typically freezes before phase separation occurs. The morphology of the resultant frozen two-phase system determines the morphology of the resultant foam. The process involves subjecting the solution to essentially one-dimensional cooling. Means for subjecting such a solvent to one-dimensional cooling are also provided. Foams having a density of less than 0.1 g/cc and a uniform cell size of less than 10 .mu.m and a volume such that the foams have a length greater than 1 cm are provided.

  7. Transition from Selective Withdrawal to Light Layer Entrainment in an Oil-Water System

    NASA Astrophysics Data System (ADS)

    Hartenberger, Joel; O'Hern, Timothy; Webb, Stephen; James, Darryl

    2010-11-01

    Selective withdrawal refers to the selective removal of fluid of one density without entraining an adjacent fluid layer of a different density. Most prior literature has examined removal of the lower density fluid and the transition to entraining the higher density fluid. In the present experiments, a higher density liquid is removed through a tube that extends just below its interface with a lower density fluid. The critical depth for a given flow rate at which the liquid-liquid interface transitions to entrain the lighter fluid was measured. Experiments were performed for a range of different light layer silicone oils and heavy layer water or brine, covering a range of density and viscosity ratios. Applications include density-stratified reservoirs and brine removal from oil storage caverns. Sandia is a multiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the United States Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.

  8. UTM: Universal Transit Modeller

    NASA Astrophysics Data System (ADS)

    Deeg, Hans J.

    2014-12-01

    The Universal Transit Modeller (UTM) is a light-curve simulator for all kinds of transiting or eclipsing configurations between arbitrary numbers of several types of objects, which may be stars, planets, planetary moons, and planetary rings. A separate fitting program, UFIT (Universal Fitter) is part of the UTM distribution and may be used to derive best fits to light-curves for any set of continuously variable parameters. UTM/UFIT is written in IDL code and its source is released in the public domain under the GNU General Public License.

  9. Big Bang nucleosynthesis and the Quark-Hadron transition

    NASA Technical Reports Server (NTRS)

    Kurki-Suonio, Hannu; Matzner, Richard A.; Olive, Keith A.; Schramm, David N.

    1989-01-01

    An examination and brief review is made of the effects of quark-hadron transistion induced fluctuations on Big Bang nucleosynthesis. It is shown that cosmologically critical densities in baryons are difficult to reconcile with observation, but the traditional baryon density constraints from homogeneous calculations might be loosened by as much as 50 percent, to 0.3 of critical density, and the limit on the number of neutrino flavors remains about N(sub nu) is less than or approximately 4. To achieve baryon densities of greater than or approximately 0.3 of critical density would require initial density contrasts R is much greater the 10(exp 3), whereas the simplest models for the transition seem to restrict R to less than of approximately 10(exp 2).

  10. Semiphenomenological model for gas-liquid phase transitions

    NASA Astrophysics Data System (ADS)

    Benilov, E. S.; Benilov, M. S.

    2016-03-01

    We examine a rarefied gas with inter-molecular attraction. It is argued that the attraction force amplifies random density fluctuations by pulling molecules from lower-density regions into high-density regions and thus may give rise to an instability. To describe this effect, we use a kinetic equation where the attraction force is taken into account in a way similar to how electromagnetic forces in plasma are treated in the Vlasov model. It is demonstrated that the instability occurs when the temperature T is lower than a certain threshold value Ts depending on the gas density. It is further shown that, even if T is only marginally lower than Ts, the instability generates clusters with density much higher than that of the gas. These results suggest that the instability should be interpreted as a gas-liquid phase transition, with Ts being the temperature of saturated vapor and the high-density clusters representing liquid droplets.

  11. Generic mechanism for generating a liquid-liquid phase transition

    NASA Astrophysics Data System (ADS)

    Franzese, Giancarlo; Malescio, Gianpietro; Skibinsky, Anna; Buldyrev, Sergey V.; Stanley, H. Eugene

    2001-02-01

    Recent experimental results indicate that phosphorus-a single-component system-can have a high-density liquid (HDL) and a low-density liquid (LDL) phase. A first-order transition between two liquids of different densities is consistent with experimental data for a variety of materials, including single-component systems such as water, silica and carbon. Molecular dynamics simulations of very specific models for supercooled water, liquid carbon and supercooled silica predict a LDL-HDL critical point, but a coherent and general interpretation of the LDL-HDL transition is lacking. Here we show that the presence of a LDL and a HDL can be directly related to an interaction potential with an attractive part and two characteristic short-range repulsive distances. This kind of interaction is common to other single-component materials in the liquid state (in particular, liquid metals), and such potentials are often used to describe systems that exhibit a density anomaly. However, our results show that the LDL and HDL phases can occur in systems with no density anomaly. Our results therefore present an experimental challenge to uncover a liquid-liquid transition in systems like liquid metals, regardless of the presence of a density anomaly.

  12. Hydrogen crystallization in low-density aerogels.

    PubMed

    Kucheyev, S O; Van Cleve, E; Johnston, L T; Gammon, S A; Worsley, M A

    2015-04-01

    Crystallization of liquids confined in disordered low-density nanoporous scaffolds is poorly understood. Here, we use relaxation calorimetry to study the liquid-solid phase transition of H2 in a series of silica and carbon (nanotube- and graphene-based) aerogels with porosities ≳94%. Results show that freezing temperatures of H2 inside all the aerogels studied are depressed but do not follow predictions of the Gibbs-Thomson theory based on average pore diameters measured by conventional gas sorption techniques. Instead, we find that, for each material family investigated, the depression of average freezing temperatures scales linearly with the ratio of the internal surface area (measured by gas sorption) and the total pore volume derived from the density of aerogel monoliths. The slope of such linear dependences is, however, different for silica and carbon aerogels, which we attribute to microporosity of carbons and the presence of macropores in silica aerogels. Our results have important implications for the analysis of pore size distributions of low-density nanoporous materials and for controlling crystallization of fuel layers in targets for thermonuclear fusion energy applications. PMID:25781182

  13. Neutrino oscillations in low density medium.

    PubMed

    Ioannisian, A N; Smirnov, A Y

    2004-12-10

    We have solved the evolution equation for neutrinos in a low density medium, Vdensity profile. The formulas can be applied for propagation of the solar and supernova neutrinos in matter of the Earth, substantially simplifying numerical calculations. Using these formulas we study sensitivity of the oscillations to structures of the density profile situated at different distances d from a detector. For the mass-to-flavor transitions, e.g., nu(2)-->nu(e), we have found the attenuation effect: a decrease of the sensitivity to remote structures, d>l(nu)E/DeltaE, where l(nu) is the oscillation length and DeltaE/E is the energy resolution of a detector.

  14. Radiance Measurement for Low Density Mars Entry

    NASA Technical Reports Server (NTRS)

    Cruden, Brett A.

    2012-01-01

    We report measurements of radiance behind a shock wave in Martian simulant (96% CO2, 4% N2) atmosphere at conditions relevant for aerodynamic decelerators. Shock waves are generated in the NASA Ames Electric Arc Shock Tube (EAST) facility at velocities from 6-8 km/s and freestream densities from 1.2-5.9 x 10(exp -4) kilograms per cubic meter (0.05-0.25 Torr, corresponding to 35-50 km altitude). Absolute radiance is measured as a function of wavelength and position in the shock. Radiance measurements extend from the vacuum ultraviolet to near infrared (120-1650 nm). As at higher density/velocity, radiation is dominate by CO 4th positive radiation in the vacuum ultraviolet, though CN contribution is also significant. At most low density conditions, the shock does not relax to equilibrium over several centimeters. A small number of measurements in the mid-infrared were performed to quantify radiation from the fundamental vibrational transition in CO, and this is found to be a minor contributor to the overall radiance at these speeds. Efforts to extend test time and reliability in the 60 cm (24) shock tube will be discussed in the full paper.

  15. Dynamical phase transitions in quantum mechanics

    NASA Astrophysics Data System (ADS)

    Rotter, Ingrid

    2012-02-01

    The nucleus is described as an open many-body quantum system with a non-Hermitian Hamilton operator the eigenvalues of which are complex, in general. The eigenvalues may cross in the complex plane (exceptional points), the phases of the eigenfunctions are not rigid in approaching the crossing points and the widths bifurcate. By varying only one parameter, the eigenvalue trajectories usually avoid crossing and width bifurcation occurs at the critical value of avoided crossing. An analog spectroscopic redistribution takes place for discrete states below the particle decay threshold. By this means, a dynamical phase transition occurs in the many-level system starting at a critical value of the level density. Hence the properties of the low-lying nuclear states (described well by the shell model) and those of highly excited nuclear states (described by random ensembles) differ fundamentally from one another. The statement of Niels Bohr on the collective features of compound nucleus states at high level density is therefore not in contradiction to the shell-model description of nuclear (and atomic) states at low level density. Dynamical phase transitions are observed experimentally in different quantum mechanical systems by varying one or two parameters.

  16. Amorphous to amorphous transition in particle rafts

    NASA Astrophysics Data System (ADS)

    Varshney, Atul; Sane, A.; Ghosh, Shankar; Bhattacharya, S.

    2012-09-01

    Space-filling assemblies of athermal hydrophobic particles floating at an air-water interface, called particle rafts, are shown to undergo an unusual phase transition between two amorphous states, i.e., a low density “less-rigid” state and a high density “more-rigid” state, as a function of particulate number density (Φ). The former is shown to be a capillary bridged solid and the latter is shown to be a frictionally coupled one. Simultaneous studies involving direct imaging as well as measuring its mechanical response to longitudinal and shear stresses show that the transition is marked by a subtle structural anomaly and a weakening of the shear response. The structural anomaly is identified from the variation of the mean coordination number, mean area of the Voronoi cells, and spatial profile of the displacement field with Φ. The weakened shear response is related to local plastic instabilities caused by the depinning of the contact line of the underlying fluid on the rough surfaces of the particles.

  17. Amorphous to amorphous transition in particle rafts.

    PubMed

    Varshney, Atul; Sane, A; Ghosh, Shankar; Bhattacharya, S

    2012-09-01

    Space-filling assemblies of athermal hydrophobic particles floating at an air-water interface, called particle rafts, are shown to undergo an unusual phase transition between two amorphous states, i.e., a low density "less-rigid" state and a high density "more-rigid" state, as a function of particulate number density (Φ). The former is shown to be a capillary bridged solid and the latter is shown to be a frictionally coupled one. Simultaneous studies involving direct imaging as well as measuring its mechanical response to longitudinal and shear stresses show that the transition is marked by a subtle structural anomaly and a weakening of the shear response. The structural anomaly is identified from the variation of the mean coordination number, mean area of the Voronoi cells, and spatial profile of the displacement field with Φ. The weakened shear response is related to local plastic instabilities caused by the depinning of the contact line of the underlying fluid on the rough surfaces of the particles.

  18. Shape transition during nest digging in ants

    PubMed Central

    Toffin, Etienne; Di Paolo, David; Campo, Alexandre; Detrain, Claire; Deneubourg, Jean-Louis

    2009-01-01

    Nest building in social insects is among the collective processes that show highly conservative features such as basic modules (chambers and galleries) or homeostatic properties. Although ant nests share common characteristics, they exhibit a high structural variability, of which morphogenesis and underlying mechanisms remain largely unknown. We conducted two-dimensional nest-digging experiments under homogeneous laboratory conditions to investigate the shape diversity that emerges only from digging dynamics and without the influence of any environmental heterogeneity. These experiments revealed that, during the excavation, a morphological transition occurs because the primary circular cavity evolves into a ramified structure through a branching process. Such a transition is observed, whatever the number of ants involved, but occurs more frequently for a larger number of workers. A stochastic model highlights the central role of density effects in shape transition. These results indicate that nest digging shares similar properties with various physical, chemical, and biological systems. Moreover, our model of morphogenesis provides an explanatory framework for shape transitions in decentralized growing structures in group-living animals. PMID:19846774

  19. Nursing Role Transition Preceptorship

    ERIC Educational Resources Information Center

    Batory, Susan M.

    2014-01-01

    The preceptorship clinical experience in a practical nursing (PN) program at a Midwestern community college is considered crucial to the PN students' transition from novice nurse to professional nurse. However, no research has been available to determine whether the preceptorship clinical accomplishes its purpose. A case study was conducted to…

  20. Indian science in transition.

    PubMed

    Singh, Seema

    2006-10-01

    India is a country in transition, and so is its science. Scientific institutions, researchers, regulatory agencies, and government policies are in a state of flux as changes are instigated to overcome the bureaucracy and inertia that are characteristic of a populous developing nation.

  1. Variational transition state theory

    SciTech Connect

    Truhlar, D.G.

    1993-12-01

    This research program involves the development of variational transition state theory (VTST) and semiclassical tunneling methods for the calculation of gas-phase reaction rates and selected applications. The applications are selected for their fundamental interest and/or their relevance to combustion.

  2. Learning for Life Transitions

    ERIC Educational Resources Information Center

    Varmecky, Jane Hyde

    2012-01-01

    Many adults return to formal learning situations to pursue lifelong learning goals because their lives are in transition from dealing with real-life problems such as divorce and re-marriage. The purpose of this study was to describe what couples learned that contributed to the success of their subsequent marriages and how they learned it. The…

  3. Families in Transition .

    ERIC Educational Resources Information Center

    Bundy, Michael L., Ed.; Gumaer, James, Ed.

    1984-01-01

    Focuses on disrupted families and the role of the school counselor in helping children adjust. Describes characteristics of healthy families, and discusses the transition to the blended family, effects of divorce groups on children's classroom behavior, counseling children in stepfamilies, single-parent families, and parenting strengths of single…

  4. Transitioning to CBT.

    ERIC Educational Resources Information Center

    Molina, Carla A.

    1995-01-01

    Discusses transitional situations of concurrent computer-based training (CBT) that occur in organizations, and provides instructional designers with adaptable checklists to use when communicating with managers and programmers about the tasks performed and the tools needed in designing and developing CBT. Tables present steps, applications,…

  5. The Education of Transition.

    ERIC Educational Resources Information Center

    Castles, Stephen; And Others

    1982-01-01

    The Foundation for Education with Production was organized to help African countries make the transition from colonial economies to socialism by providing an international network of resources to support educational innovations linking education with production. The theoretical basis for the foundation's work and its current activities are…

  6. A Survey Transition Course

    ERIC Educational Resources Information Center

    Johnston, William; McAllister, Alex M.

    2012-01-01

    Successful outcomes for a "Transition Course in Mathematics" have resulted from two unique design features. The first is to run the course as a "survey course" in mathematics, introducing sophomore-level students to a broad set of mathematical fields. In this single mathematics course, undergraduates benefit from an introduction of proof…

  7. Transition at hypersonic speeds

    NASA Technical Reports Server (NTRS)

    Morkovin, Mark V.

    1987-01-01

    Certain conjectures on the physics of instabilities in high-speed flows are discussed and the state of knowledge of hypersonic transition summarized. The case is made for an unpressured systematic research program in this area consisting of controlled microscopic experiments, theory, and numerical simulations.

  8. Transition Is Everyone's Job.

    ERIC Educational Resources Information Center

    Sherman, Jill Z.; Osborn, Sandra R.

    Vocationally at-risk students have one or a combination of handicaps affecting mobility, coordination, communication, self-care and/or cognition which may significantly interfere with the goals of successful student-to-adult transition, namely employment, productive work, and independent community living. A program for students with physical…

  9. String mediated phase transitions

    NASA Technical Reports Server (NTRS)

    Copeland, ED; Haws, D.; Rivers, R.; Holbraad, S.

    1988-01-01

    It is demonstrated from first principles how the existence of string-like structures can cause a system to undergo a phase transition. In particular, the role of topologically stable cosmic string in the restoration of spontaneously broken symmetries is emphasized. How the thermodynamic properties of strings alter when stiffness and nearest neighbor string-string interactions are included is discussed.

  10. Singing Smoothes Classroom Transitions

    ERIC Educational Resources Information Center

    Mathews, Sarah E.

    2012-01-01

    Just as humming a merry tune helped Snow White and her furry animal friends to quickly clean a filthy cottage in the movie "Snow White and the Seven Dwarfs" (Disney & Cottrell, 1937), singing can be an effective way to help keep young children fully engaged during classroom transitions. The purposes of this article are to: (1) consider why…

  11. Families in Transition.

    ERIC Educational Resources Information Center

    Britton, Patti O., Ed.; McGee, Michael, Ed.

    1987-01-01

    This issue of "Emphasis" deals with families in transition, providing some model programs for the new family and some historical perspectives on how families have developed over time. Articles include: (1) "Nostalgia on the Right" (Nancy Theriot); (2) "Heart to Heart" (Nancy Harrington-MacLennan); (3) "The Media Get the Message" (Janet Alyn); (4)…

  12. Density functional theory calculations of Rh-β-diketonato complexes.

    PubMed

    Conradie, J

    2015-01-28

    Density functional theory (DFT) results on the geometry, energies and charges of selected Rh-β-diketonato reactants, products and transition states are discussed. Various DFT techniques are used to increase our understanding of the orientation of ligands coordinated to Rh, to identify the lowest energy geometry of possible geometrical isomers and to get a molecular orbital understanding of ground and transition states. Trends and relationships obtained between DFT calculated energies and charges, experimentally measured values and electronic parameters describing the electron donating power of groups and ligands, enable the design of ligands and complexes of specific reactivity. PMID:25429658

  13. Crystallization and transitions of sulfamerazine polymorphs.

    PubMed

    Zhang, Geoff G Z; Gu, Chonghui; Zell, Mark T; Burkhardt, R Todd; Munson, Eric J; Grant, David J W

    2002-04-01

    A bulk powder of sulfamerazine polymorph II in a narrow distribution of particle size was prepared for the first time. The two known sulfamerazine polymorphs, I and II, were physically characterized by optical microscopy, powder X-ray diffractometry, differential scanning calorimetry, carbon-13 solid-state nuclear magnetic resonance spectroscopy, and measurements of aqueous solubility and density. The thermodynamics and kinetics of the transition between the polymorphs was examined under various pharmaceutically relevant conditions, such as heating, cooling, milling, compaction, and contact with solvents. The two polymorphs were found to be enantiotropes with slow kinetics of interconversion. The thermodynamic transition temperature lies between 51 and 54 degrees C, with polymorph II stable at lower temperatures. Ostwald's Rule of Stages explains the crystallization of the polymorphs from various solvents and may account for the delay in the discovery of polymorph II. PMID:11948548

  14. Superfluid Transition in a Chiron Gas

    SciTech Connect

    Chapline, G F

    2007-12-10

    Low temperature measurements of the magnetic susceptibility of LSCO suggest that the superconducting transition is associated with the disappearance of a vortex liquid. In this note we wish to draw attention to the fact that spin-orbit-like interactions in a poorly conducting layered material can lead to a new type of quantum ground state with spin polarized soliton-like charge carriers as the important quantum degree of freedom. In 2-dimensions these solitons are vortex-like, while in 3-dimensional systems they are monopole-like. In either case there is a natural mechanism for the pairing of spin up and spin down solitons, and we find that at low temperatures there is a cross-over transition as a function of carrier density between a state where the solitons are free and a condensate state where the spin up and spin down solitons in neighboring layers are paired.

  15. Rate coefficients and reaction mechanism for the reaction of OH radicals with (E)-CF3CH═CHF, (Z)-CF3CH═CHF, (E)-CF3CF═CHF, and (Z)-CF3CF═CHF between 200 and 400 K: hybrid density functional theory and canonical variational transition state theory calculations.

    PubMed

    Balaganesh, M; Rajakumar, B

    2012-10-11

    The rate coefficients of ((E)-CF(3)CH═CHF, (Z)-CF(3)CH═CHF, (E)-CF(3)CF═CHF, and (Z)-CF(3)CF═CHF) + OH reactions were computed using M06-2X/6-31+G(d,p) theory in the temperature range of 200 and 400 K. The possible reaction mechanisms of the ((E)-CF(3)CH═CHF, (Z)-CF(3)CH═CHF, (E)-CF(3)CF═CHF, and (Z)-CF(3)CF═CHF) + OH reactions were examined. The rate coefficients for the addition and abstraction reactions were calculated using canonical variational transition state theory (CVT) and conventional transition state theory (CTST), respectively, and we concluded that abstraction reactions are negligible within the temperature range and addition reactions take the lead role. The small curvature tunnelling (SCT) was included in the computation of the rate coefficients. The temperature dependent rate expressions (in cm(3) molecule(-1) s(-1)) of the (E)-CF(3)CH═CHF, (Z)-CF(3)CH═CHF, (E)-CF(3)CF═CHF, and (Z)-CF(3)CF═CHF + OH reactions between 200 and 400 K are presented. The atmospheric lifetimes and global warming potentials (GWPs) of the test molecules were computed using the rate coefficients obtained in this study, and it is concluded that these molecules are very short-lived in the Earth's atmosphere with low GWPs.

  16. Transit of Extrasolar Planets

    NASA Technical Reports Server (NTRS)

    Doyle, Laurance R.

    1998-01-01

    During the past five years we have pursued the detection of extrasolar planets by the photometric transit method, i.e. the detection of a planet by watching for a drop in the brightness of the light as it crosses in front of a star. The planetary orbit must cross the line-of-sight and so most systems will not be lined up for such a transit to ever occur. However, we have looked at eclipsing binary systems which are already edge-on. Such systems must be very small in size as this makes the differential light change due to a transit much greater for a given planet size (the brightness difference will be proportional to the area of the transiting planet to the disc area of the star). Also, the planet forming region should be closer to the star as small stars are generally less luminous (that is, if the same thermal regime for planet formation applies as in the solar system). This led to studies of the habitable zone around other stars, as well. Finally, we discovered that our data could be used to detect giant planets without transits as we had been carefully timing the eclipses of the stars (using a GPS antenna for time) and this will drift by being offset by any giant planets orbiting around the system, as well. The best summary of our work may be to just summarize the 21 refereed papers produced during the time of this grant. This will be done is chronological order and in each section separately.

  17. Density sensitive hashing.

    PubMed

    Jin, Zhongming; Li, Cheng; Lin, Yue; Cai, Deng

    2014-08-01

    Nearest neighbor search is a fundamental problem in various research fields like machine learning, data mining and pattern recognition. Recently, hashing-based approaches, for example, locality sensitive hashing (LSH), are proved to be effective for scalable high dimensional nearest neighbor search. Many hashing algorithms found their theoretic root in random projection. Since these algorithms generate the hash tables (projections) randomly, a large number of hash tables (i.e., long codewords) are required in order to achieve both high precision and recall. To address this limitation, we propose a novel hashing algorithm called density sensitive hashing (DSH) in this paper. DSH can be regarded as an extension of LSH. By exploring the geometric structure of the data, DSH avoids the purely random projections selection and uses those projective functions which best agree with the distribution of the data. Extensive experimental results on real-world data sets have shown that the proposed method achieves better performance compared to the state-of-the-art hashing approaches.

  18. Paramagnetic ionic liquids for measurements of density using magnetic levitation.

    PubMed

    Bwambok, David K; Thuo, Martin M; Atkinson, Manza B J; Mirica, Katherine A; Shapiro, Nathan D; Whitesides, George M

    2013-09-01

    Paramagnetic ionic liquids (PILs) provide new capabilities to measurements of density using magnetic levitation (MagLev). In a typical measurement, a diamagnetic object of unknown density is placed in a container containing a PIL. The container is placed between two magnets (typically NdFeB, oriented with like poles facing). The density of the diamagnetic object can be determined by measuring its position in the magnetic field along the vertical axis (levitation height, h), either as an absolute value or relative to internal standards of known density. For density measurements by MagLev, PILs have three advantages over solutions of paramagnetic salts in aqueous or organic solutions: (i) negligible vapor pressures; (ii) low melting points; (iii) high thermal stabilities. In addition, the densities, magnetic susceptibilities, glass transition temperatures, thermal decomposition temperatures, viscosities, and hydrophobicities of PILs can be tuned over broad ranges by choosing the cation-anion pair. The low melting points and high thermal stabilities of PILs provide large liquidus windows for density measurements. This paper demonstrates applications and advantages of PILs in density-based analyses using MagLev.

  19. Paramagnetic ionic liquids for measurements of density using magnetic levitation.

    PubMed

    Bwambok, David K; Thuo, Martin M; Atkinson, Manza B J; Mirica, Katherine A; Shapiro, Nathan D; Whitesides, George M

    2013-09-01

    Paramagnetic ionic liquids (PILs) provide new capabilities to measurements of density using magnetic levitation (MagLev). In a typical measurement, a diamagnetic object of unknown density is placed in a container containing a PIL. The container is placed between two magnets (typically NdFeB, oriented with like poles facing). The density of the diamagnetic object can be determined by measuring its position in the magnetic field along the vertical axis (levitation height, h), either as an absolute value or relative to internal standards of known density. For density measurements by MagLev, PILs have three advantages over solutions of paramagnetic salts in aqueous or organic solutions: (i) negligible vapor pressures; (ii) low melting points; (iii) high thermal stabilities. In addition, the densities, magnetic susceptibilities, glass transition temperatures, thermal decomposition temperatures, viscosities, and hydrophobicities of PILs can be tuned over broad ranges by choosing the cation-anion pair. The low melting points and high thermal stabilities of PILs provide large liquidus windows for density measurements. This paper demonstrates applications and advantages of PILs in density-based analyses using MagLev. PMID:23972068

  20. Density of intercalated graphite fibers

    NASA Technical Reports Server (NTRS)

    Gaier, James R.; Slabe, Melissa E.

    1990-01-01

    The density of Amoco P-55, P-75, P-100, and P-120 pitch-based graphite fibers and their intercalation compounds with bromine, iodine monochloride, and copper (II) chloride have been measured using a density gradient column. The distribution of densities within a fiber type is found to be a sensitive indicator of the quality of the intercalation reaction. In all cases the density was found to increase, indicating that the mass added to the graphite is dominant over fiber expansion. Density increases are small (less than 10 percent) giving credence to a model of the intercalated graphite fibers which have regions which are intercalated and regions which are not.